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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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/deliass-8bcdf235/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliass-8bcdf235/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: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -129.364928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.364928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.364928 (E_RNA) where: Base-Base interactions energy: -49.996 where: short stacking energy: -35.534 Base-Backbone interact. energy: 0.567 local terms energy: -79.935665 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -3.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -126.858366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.858366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.858366 (E_RNA) where: Base-Base interactions energy: -53.451 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.128 local terms energy: -73.279431 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -17.502 flat angles P-C4'-P energy: -6.615 tors. eta vs tors. theta energy: -11.850 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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -117.499748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.499748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.499748 (E_RNA) where: Base-Base interactions energy: -46.445 where: short stacking energy: -23.573 Base-Backbone interact. energy: -0.238 local terms energy: -70.816005 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -13.045 flat angles P-C4'-P energy: -12.609 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: 10, replica: 8 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -116.444832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.444832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.444832 (E_RNA) where: Base-Base interactions energy: -54.558 where: short stacking energy: -34.908 Base-Backbone interact. energy: 0.415 local terms energy: -62.300982 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -18.629 flat angles P-C4'-P energy: -6.215 tors. eta vs tors. theta energy: -2.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.528649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.528649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.528649 (E_RNA) where: Base-Base interactions energy: -47.098 where: short stacking energy: -38.334 Base-Backbone interact. energy: -1.115 local terms energy: -77.315386 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -17.509 flat angles P-C4'-P energy: -9.840 tors. eta vs tors. theta energy: -3.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -110.204945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204945 (E_RNA) where: Base-Base interactions energy: -36.901 where: short stacking energy: -36.901 Base-Backbone interact. energy: -0.237 local terms energy: -73.066873 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -11.489 flat angles P-C4'-P energy: -10.001 tors. eta vs tors. theta energy: -7.001 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: 8 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -98.846420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.846420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.846420 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.190 local terms energy: -61.507599 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: 1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -259.853249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.853249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.853249 (E_RNA) where: Base-Base interactions energy: -151.157 where: short stacking energy: -94.194 Base-Backbone interact. energy: -0.108 local terms energy: -108.587910 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -30.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -260.050962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.050962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.050962 (E_RNA) where: Base-Base interactions energy: -150.118 where: short stacking energy: -84.364 Base-Backbone interact. energy: -0.175 local terms energy: -109.757381 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -153.155658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.155658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.155658 (E_RNA) where: Base-Base interactions energy: -81.135 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.495 local terms energy: -71.525238 where: bonds (distance) C4'-P energy: -12.268 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.178 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -7.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 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: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -136.704446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.704446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.704446 (E_RNA) where: Base-Base interactions energy: -72.250 where: short stacking energy: -58.174 Base-Backbone interact. energy: -0.254 local terms energy: -64.200499 where: bonds (distance) C4'-P energy: -20.546 bonds (distance) P-C4' energy: -8.067 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -2.402 tors. eta vs tors. theta energy: -10.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -122.588590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.588590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.588590 (E_RNA) where: Base-Base interactions energy: -50.236 where: short stacking energy: -23.409 Base-Backbone interact. energy: -0.329 local terms energy: -72.023536 where: bonds (distance) C4'-P energy: -14.057 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -19.894 flat angles P-C4'-P energy: -8.829 tors. eta vs tors. theta energy: -3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -241.223281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.223281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.223281 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -96.820 Base-Backbone interact. energy: -0.653 local terms energy: -116.392711 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 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: 2 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -237.187501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.187501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.187501 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -76.583 Base-Backbone interact. energy: -0.389 local terms energy: -103.126916 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -18.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -160.987100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.987100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.987100 (E_RNA) where: Base-Base interactions energy: -73.682 where: short stacking energy: -36.566 Base-Backbone interact. energy: -1.700 local terms energy: -85.605406 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -12.797 tors. eta vs tors. theta energy: -9.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -125.209342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.209342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.209342 (E_RNA) where: Base-Base interactions energy: -48.707 where: short stacking energy: -48.707 Base-Backbone interact. energy: -0.140 local terms energy: -76.363013 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -15.659 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -9.325 tors. eta vs tors. theta energy: -11.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.493524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493524 (E_RNA) where: Base-Base interactions energy: -46.127 where: short stacking energy: -39.798 Base-Backbone interact. energy: 1.277 local terms energy: -65.643459 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -13.785 flat angles P-C4'-P energy: -11.382 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: 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: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -230.655360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.655360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.655360 (E_RNA) where: Base-Base interactions energy: -123.567 where: short stacking energy: -77.195 Base-Backbone interact. energy: -0.375 local terms energy: -106.713303 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -23.954 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -10.944 tors. eta vs tors. theta energy: -22.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 2 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -240.777069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.777069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.777069 (E_RNA) where: Base-Base interactions energy: -133.716 where: short stacking energy: -90.253 Base-Backbone interact. energy: 0.429 local terms energy: -107.489977 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -28.932 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: 5, replica: 3 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -203.175112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.175112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.175112 (E_RNA) where: Base-Base interactions energy: -109.693 where: short stacking energy: -68.549 Base-Backbone interact. energy: -0.499 local terms energy: -92.983266 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -15.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -142.396236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.396236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.396236 (E_RNA) where: Base-Base interactions energy: -81.047 where: short stacking energy: -47.725 Base-Backbone interact. energy: -0.112 local terms energy: -61.236628 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -14.456 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: -0.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -123.856493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.856493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.856493 (E_RNA) where: Base-Base interactions energy: -50.658 where: short stacking energy: -38.504 Base-Backbone interact. energy: 0.316 local terms energy: -73.513860 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -0.856 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757387 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -33.263 Base-Backbone interact. energy: 2.973 local terms energy: -77.854448 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -6.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -117.249473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.249473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.249473 (E_RNA) where: Base-Base interactions energy: -53.428 where: short stacking energy: -35.482 Base-Backbone interact. energy: 2.126 local terms energy: -65.947945 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -11.742 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: 0.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -222.676753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.676753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.676753 (E_RNA) where: Base-Base interactions energy: -114.139 where: short stacking energy: -82.424 Base-Backbone interact. energy: -1.177 local terms energy: -107.361147 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -21.843 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: 2 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -240.507978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.507978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.507978 (E_RNA) where: Base-Base interactions energy: -133.703 where: short stacking energy: -74.439 Base-Backbone interact. energy: 1.009 local terms energy: -107.813529 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -24.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -188.660171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.660171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.660171 (E_RNA) where: Base-Base interactions energy: -92.289 where: short stacking energy: -45.864 Base-Backbone interact. energy: -1.607 local terms energy: -94.764591 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -9.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -137.172608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.172608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.172608 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -60.514 Base-Backbone interact. energy: -0.535 local terms energy: -76.123790 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -18.867 flat angles C4'-P-C4' energy: -15.887 flat angles P-C4'-P energy: -6.536 tors. eta vs tors. theta energy: -12.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: -125.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098384 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -32.457 Base-Backbone interact. energy: -0.326 local terms energy: -81.665969 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -3.572 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -115.315419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.315419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.315419 (E_RNA) where: Base-Base interactions energy: -57.176 where: short stacking energy: -32.081 Base-Backbone interact. energy: -0.237 local terms energy: -57.901881 where: bonds (distance) C4'-P energy: -12.038 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -11.925 tors. eta vs tors. theta energy: 0.965 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -106.589116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.589116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.589116 (E_RNA) where: Base-Base interactions energy: -44.968 where: short stacking energy: -39.614 Base-Backbone interact. energy: -0.544 local terms energy: -61.077062 where: bonds (distance) C4'-P energy: -13.332 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: 0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -267.940139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.940139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.940139 (E_RNA) where: Base-Base interactions energy: -155.758 where: short stacking energy: -88.748 Base-Backbone interact. energy: 0.337 local terms energy: -112.519873 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -221.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.361489 (E_RNA) where: Base-Base interactions energy: -126.091 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.916 local terms energy: -94.354067 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -16.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -199.187500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.187500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.187500 (E_RNA) where: Base-Base interactions energy: -107.560 where: short stacking energy: -64.821 Base-Backbone interact. energy: -0.991 local terms energy: -90.636301 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -14.820 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: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -143.726843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.726843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.726843 (E_RNA) where: Base-Base interactions energy: -72.801 where: short stacking energy: -47.402 Base-Backbone interact. energy: -0.075 local terms energy: -70.851281 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -16.386 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -5.661 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -137.771952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.771952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.771952 (E_RNA) where: Base-Base interactions energy: -53.619 where: short stacking energy: -48.330 Base-Backbone interact. energy: -0.265 local terms energy: -83.888527 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -7.097 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: 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: -116.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.774849 (E_RNA) where: Base-Base interactions energy: -49.303 where: short stacking energy: -47.205 Base-Backbone interact. energy: 2.428 local terms energy: -69.899938 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -11.999 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -4.774 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: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -108.234602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234602 (E_RNA) where: Base-Base interactions energy: -38.550 where: short stacking energy: -37.757 Base-Backbone interact. energy: -0.332 local terms energy: -69.352818 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -9.295 flat angles P-C4'-P energy: -8.566 tors. eta vs tors. theta energy: -6.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 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: -246.483028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.483028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.483028 (E_RNA) where: Base-Base interactions energy: -149.426 where: short stacking energy: -65.643 Base-Backbone interact. energy: -0.557 local terms energy: -96.500466 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -21.979 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -14.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -208.733442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.733442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.733442 (E_RNA) where: Base-Base interactions energy: -120.179 where: short stacking energy: -57.826 Base-Backbone interact. energy: -0.585 local terms energy: -87.969352 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -14.238 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: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -226.148864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.148864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.148864 (E_RNA) where: Base-Base interactions energy: -129.592 where: short stacking energy: -84.174 Base-Backbone interact. energy: -0.363 local terms energy: -96.194260 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -20.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -141.013981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.013981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.013981 (E_RNA) where: Base-Base interactions energy: -57.692 where: short stacking energy: -34.852 Base-Backbone interact. energy: 0.688 local terms energy: -84.010359 where: bonds (distance) C4'-P energy: -19.152 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -10.604 tors. eta vs tors. theta energy: -8.855 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: 9 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -121.849068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.849068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.849068 (E_RNA) where: Base-Base interactions energy: -58.910 where: short stacking energy: -39.562 Base-Backbone interact. energy: 0.047 local terms energy: -62.985709 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -14.636 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: 1.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -142.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.447190 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.644 local terms energy: -85.662900 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -106.724106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.724106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.724106 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -38.399 Base-Backbone interact. energy: 1.246 local terms energy: -58.759698 where: bonds (distance) C4'-P energy: -16.828 bonds (distance) P-C4' energy: -17.474 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -6.972 tors. eta vs tors. theta energy: 0.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -258.692809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.692809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.692809 (E_RNA) where: Base-Base interactions energy: -148.241 where: short stacking energy: -82.089 Base-Backbone interact. energy: -0.063 local terms energy: -110.388662 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -23.626 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: 12 Temperature: 1.050000 Total energy: -228.231062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.231062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.231062 (E_RNA) where: Base-Base interactions energy: -129.458 where: short stacking energy: -72.249 Base-Backbone interact. energy: -1.106 local terms energy: -97.667116 where: bonds (distance) C4'-P energy: -13.020 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.498777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.498777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.498777 (E_RNA) where: Base-Base interactions energy: -108.584 where: short stacking energy: -53.927 Base-Backbone interact. energy: -0.774 local terms energy: -81.141102 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -14.918 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -11.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -169.081592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.081592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.081592 (E_RNA) where: Base-Base interactions energy: -84.709 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.548 local terms energy: -83.824487 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -24.872 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -12.051 tors. eta vs tors. theta energy: -8.275 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: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -130.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.748321 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.265 local terms energy: -69.342211 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -122.158603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.158603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.158603 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -33.232 Base-Backbone interact. energy: 4.116 local terms energy: -74.035425 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -10.419 flat angles P-C4'-P energy: -15.641 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -112.373806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.373806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.373806 (E_RNA) where: Base-Base interactions energy: -40.580 where: short stacking energy: -34.391 Base-Backbone interact. energy: 2.997 local terms energy: -74.790825 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -15.972 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -4.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -258.497899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.497899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.497899 (E_RNA) where: Base-Base interactions energy: -161.796 where: short stacking energy: -78.713 Base-Backbone interact. energy: -1.074 local terms energy: -95.628284 where: bonds (distance) C4'-P energy: -14.427 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -16.866 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: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -230.238591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.238591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.238591 (E_RNA) where: Base-Base interactions energy: -138.346 where: short stacking energy: -58.694 Base-Backbone interact. energy: -0.621 local terms energy: -91.270984 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -10.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -186.401942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.401942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.401942 (E_RNA) where: Base-Base interactions energy: -100.462 where: short stacking energy: -61.546 Base-Backbone interact. energy: -0.537 local terms energy: -85.403586 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -16.515 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -15.355 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: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -192.206567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.206567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.206567 (E_RNA) where: Base-Base interactions energy: -110.260 where: short stacking energy: -48.271 Base-Backbone interact. energy: 2.221 local terms energy: -84.168038 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -126.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.867256 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.377 local terms energy: -81.819286 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.125 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -121.721814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.721814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.721814 (E_RNA) where: Base-Base interactions energy: -31.767 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.355 local terms energy: -89.600078 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -6.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -129.179004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.179004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.179004 (E_RNA) where: Base-Base interactions energy: -52.763 where: short stacking energy: -34.938 Base-Backbone interact. energy: -0.123 local terms energy: -76.293435 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -5.165 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -207.056523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.056523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.056523 (E_RNA) where: Base-Base interactions energy: -115.266 where: short stacking energy: -72.207 Base-Backbone interact. energy: -0.312 local terms energy: -91.478572 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -18.964 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -16.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -253.762416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.762416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.762416 (E_RNA) where: Base-Base interactions energy: -155.731 where: short stacking energy: -87.907 Base-Backbone interact. energy: -1.275 local terms energy: -96.756508 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -19.197 flat angles P-C4'-P energy: -14.979 tors. eta vs tors. theta energy: -18.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -163.973929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.973929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.973929 (E_RNA) where: Base-Base interactions energy: -79.022 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.448 local terms energy: -84.504573 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -10.023 tors. eta vs tors. theta energy: -8.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -152.313478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.313478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.313478 (E_RNA) where: Base-Base interactions energy: -65.736 where: short stacking energy: -39.000 Base-Backbone interact. energy: -0.203 local terms energy: -86.374659 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -21.663 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -8.580 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: 7, replica: 8 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -148.678382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.678382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.678382 (E_RNA) where: Base-Base interactions energy: -58.256 where: short stacking energy: -48.013 Base-Backbone interact. energy: 0.422 local terms energy: -90.844631 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -20.290 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -11.520 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: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -118.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.023132 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.069 local terms energy: -77.302966 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.580 tors. eta vs tors. theta energy: 2.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -110.536667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.536667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.536667 (E_RNA) where: Base-Base interactions energy: -41.708 where: short stacking energy: -33.583 Base-Backbone interact. energy: -0.861 local terms energy: -67.967321 where: bonds (distance) C4'-P energy: -20.060 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -19.756 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: 4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -101.732939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.732939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.732939 (E_RNA) where: Base-Base interactions energy: -32.664 where: short stacking energy: -31.643 Base-Backbone interact. energy: -0.118 local terms energy: -68.951034 where: bonds (distance) C4'-P energy: -15.214 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -19.347 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: 1.372 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: 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -249.863990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.863990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.863990 (E_RNA) where: Base-Base interactions energy: -145.261 where: short stacking energy: -78.922 Base-Backbone interact. energy: -0.696 local terms energy: -103.906718 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -22.151 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: 4, replica: 2 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -249.712054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.712054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.712054 (E_RNA) where: Base-Base interactions energy: -139.200 where: short stacking energy: -81.389 Base-Backbone interact. energy: -0.134 local terms energy: -110.377934 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -25.400 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -26.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -221.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.380315 (E_RNA) where: Base-Base interactions energy: -123.586 where: short stacking energy: -76.895 Base-Backbone interact. energy: -0.984 local terms energy: -96.810136 where: bonds (distance) C4'-P energy: -25.580 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -20.010 flat angles P-C4'-P energy: -13.253 tors. eta vs tors. theta energy: -15.675 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: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -138.959885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.959885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.959885 (E_RNA) where: Base-Base interactions energy: -51.385 where: short stacking energy: -49.751 Base-Backbone interact. energy: -0.124 local terms energy: -87.450972 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -8.818 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: 15 Temperature: 1.200000 Total energy: -135.575994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.575994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.575994 (E_RNA) where: Base-Base interactions energy: -60.213 where: short stacking energy: -59.200 Base-Backbone interact. energy: -0.358 local terms energy: -75.005756 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -19.168 flat angles P-C4'-P energy: -7.311 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -125.315245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.315245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.315245 (E_RNA) where: Base-Base interactions energy: -55.018 where: short stacking energy: -45.993 Base-Backbone interact. energy: -0.542 local terms energy: -69.755161 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -12.572 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -7.025 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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -111.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.941368 (E_RNA) where: Base-Base interactions energy: -34.098 where: short stacking energy: -34.098 Base-Backbone interact. energy: 0.135 local terms energy: -77.978767 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -0.460 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: 4 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -98.243147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.243147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.243147 (E_RNA) where: Base-Base interactions energy: -42.971 where: short stacking energy: -42.618 Base-Backbone interact. energy: 2.706 local terms energy: -57.978210 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -21.056 flat angles C4'-P-C4' energy: -11.683 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 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: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -251.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.791774 (E_RNA) where: Base-Base interactions energy: -151.606 where: short stacking energy: -70.155 Base-Backbone interact. energy: -0.195 local terms energy: -99.990213 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -18.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -201.793544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.793544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.793544 (E_RNA) where: Base-Base interactions energy: -109.371 where: short stacking energy: -60.120 Base-Backbone interact. energy: -0.596 local terms energy: -91.826250 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -13.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -143.772617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.772617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.772617 (E_RNA) where: Base-Base interactions energy: -61.123 where: short stacking energy: -54.589 Base-Backbone interact. energy: -0.272 local terms energy: -82.377508 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -11.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -196.956952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.956952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.956952 (E_RNA) where: Base-Base interactions energy: -121.022 where: short stacking energy: -58.214 Base-Backbone interact. energy: -0.207 local terms energy: -75.727796 where: bonds (distance) C4'-P energy: -13.559 bonds (distance) P-C4' energy: -18.047 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -12.547 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: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -161.701264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.701264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.701264 (E_RNA) where: Base-Base interactions energy: -79.879 where: short stacking energy: -65.223 Base-Backbone interact. energy: -1.476 local terms energy: -80.346979 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -5.245 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -118.188038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.188038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.188038 (E_RNA) where: Base-Base interactions energy: -42.729 where: short stacking energy: -32.789 Base-Backbone interact. energy: -1.369 local terms energy: -74.089343 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -4.939 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -116.031504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.031504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.031504 (E_RNA) where: Base-Base interactions energy: -55.006 where: short stacking energy: -33.746 Base-Backbone interact. energy: -0.323 local terms energy: -60.701635 where: bonds (distance) C4'-P energy: -16.028 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: 5.129 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: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -107.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496949 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.203 local terms energy: -73.115659 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.317 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: 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: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -270.589415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.589415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.589415 (E_RNA) where: Base-Base interactions energy: -163.826 where: short stacking energy: -81.705 Base-Backbone interact. energy: 0.568 local terms energy: -107.331021 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -23.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -221.214639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.214639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.214639 (E_RNA) where: Base-Base interactions energy: -131.267 where: short stacking energy: -55.746 Base-Backbone interact. energy: 0.004 local terms energy: -89.952447 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -8.393 tors. eta vs tors. theta energy: -12.664 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -152.521121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.521121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.521121 (E_RNA) where: Base-Base interactions energy: -56.296 where: short stacking energy: -55.860 Base-Backbone interact. energy: -0.003 local terms energy: -96.222057 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -13.436 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: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -184.904117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.904117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.904117 (E_RNA) where: Base-Base interactions energy: -94.835 where: short stacking energy: -44.387 Base-Backbone interact. energy: -0.446 local terms energy: -89.623362 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -14.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -137.847851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.847851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.847851 (E_RNA) where: Base-Base interactions energy: -63.602 where: short stacking energy: -47.014 Base-Backbone interact. energy: -0.436 local terms energy: -73.809153 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -8.339 tors. eta vs tors. theta energy: -4.513 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: 8, replica: 4 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -111.272117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.272117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.272117 (E_RNA) where: Base-Base interactions energy: -40.608 where: short stacking energy: -40.608 Base-Backbone interact. energy: 0.137 local terms energy: -70.800823 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -13.343 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -4.911 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: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -211.909047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.909047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.909047 (E_RNA) where: Base-Base interactions energy: -133.145 where: short stacking energy: -48.520 Base-Backbone interact. energy: 0.429 local terms energy: -79.193558 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -3.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824321 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.012 local terms energy: -70.681711 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.931 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: 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: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -272.606146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.606146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.606146 (E_RNA) where: Base-Base interactions energy: -175.250 where: short stacking energy: -82.174 Base-Backbone interact. energy: -0.202 local terms energy: -97.154138 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -19.721 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -256.034457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.034457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.034457 (E_RNA) where: Base-Base interactions energy: -162.379 where: short stacking energy: -81.486 Base-Backbone interact. energy: 0.897 local terms energy: -94.553051 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -13.090 tors. eta vs tors. theta energy: -15.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -186.697465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.697465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.697465 (E_RNA) where: Base-Base interactions energy: -103.864 where: short stacking energy: -64.081 Base-Backbone interact. energy: -0.079 local terms energy: -82.754564 where: bonds (distance) C4'-P energy: -14.395 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -9.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -143.711249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.711249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.711249 (E_RNA) where: Base-Base interactions energy: -67.347 where: short stacking energy: -61.291 Base-Backbone interact. energy: 1.449 local terms energy: -77.813399 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -7.921 tors. eta vs tors. theta energy: -9.259 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: 4 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -147.244464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.244464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.244464 (E_RNA) where: Base-Base interactions energy: -61.017 where: short stacking energy: -44.302 Base-Backbone interact. energy: -0.380 local terms energy: -85.847623 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.237 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: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -141.518842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.518842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.518842 (E_RNA) where: Base-Base interactions energy: -69.031 where: short stacking energy: -38.309 Base-Backbone interact. energy: -0.877 local terms energy: -71.610916 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -20.130 flat angles C4'-P-C4' energy: -11.676 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -6.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -110.863191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.863191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.863191 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.307 local terms energy: -74.685620 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -207.903028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.903028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.903028 (E_RNA) where: Base-Base interactions energy: -132.219 where: short stacking energy: -58.736 Base-Backbone interact. energy: -0.214 local terms energy: -75.470159 where: bonds (distance) C4'-P energy: -9.959 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -11.379 tors. eta vs tors. theta energy: -14.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 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: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -282.209914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.209914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.209914 (E_RNA) where: Base-Base interactions energy: -177.827 where: short stacking energy: -84.291 Base-Backbone interact. energy: -0.247 local terms energy: -104.135913 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: -24.455 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: 19 Temperature: 1.050000 Total energy: -239.990064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.990064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.990064 (E_RNA) where: Base-Base interactions energy: -147.479 where: short stacking energy: -77.333 Base-Backbone interact. energy: -0.936 local terms energy: -91.574835 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -16.564 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: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -240.850242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.850242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.850242 (E_RNA) where: Base-Base interactions energy: -146.318 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.360 local terms energy: -94.172299 where: bonds (distance) C4'-P energy: -18.221 bonds (distance) P-C4' energy: -20.931 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -19.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -146.892166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.892166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.892166 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -59.952 Base-Backbone interact. energy: -0.160 local terms energy: -86.779865 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -16.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -121.476765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.476765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.476765 (E_RNA) where: Base-Base interactions energy: -43.167 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.252 local terms energy: -78.058244 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -16.030 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -11.285 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: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -121.957846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.957846 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.176 local terms energy: -71.917172 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -109.222123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.222123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.222123 (E_RNA) where: Base-Base interactions energy: -35.018 where: short stacking energy: -35.003 Base-Backbone interact. energy: -0.096 local terms energy: -74.108024 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.587 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: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -195.996416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.996416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.996416 (E_RNA) where: Base-Base interactions energy: -123.163 where: short stacking energy: -51.707 Base-Backbone interact. energy: -0.769 local terms energy: -72.064528 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -12.811 tors. eta vs tors. theta energy: 1.822 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: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -366.015898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.015898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.015898 (E_RNA) where: Base-Base interactions energy: -248.901 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.003 local terms energy: -117.111857 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -382.185781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.185781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.185781 (E_RNA) where: Base-Base interactions energy: -257.878 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.304 local terms energy: -124.003307 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -278.837044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.837044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.837044 (E_RNA) where: Base-Base interactions energy: -180.573 where: short stacking energy: -70.622 Base-Backbone interact. energy: -0.674 local terms energy: -97.590280 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.417 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -18.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -246.453810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.453810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.453810 (E_RNA) where: Base-Base interactions energy: -142.591 where: short stacking energy: -62.680 Base-Backbone interact. energy: 0.041 local terms energy: -103.903946 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -16.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -232.098377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.098377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.098377 (E_RNA) where: Base-Base interactions energy: -140.583 where: short stacking energy: -82.121 Base-Backbone interact. energy: -0.172 local terms energy: -91.343022 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -5.972 tors. eta vs tors. theta energy: -19.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -124.509904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.509904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.509904 (E_RNA) where: Base-Base interactions energy: -49.015 where: short stacking energy: -44.342 Base-Backbone interact. energy: -0.343 local terms energy: -75.152107 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -4.063 tors. eta vs tors. theta energy: -2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -139.488494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.488494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.488494 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -49.091 Base-Backbone interact. energy: -0.124 local terms energy: -79.412552 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -1.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -120.836099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.836099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.836099 (E_RNA) where: Base-Base interactions energy: -47.558 where: short stacking energy: -38.146 Base-Backbone interact. energy: -0.215 local terms energy: -73.063492 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -15.526 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -6.362 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: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -247.415163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.415163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.415163 (E_RNA) where: Base-Base interactions energy: -155.905 where: short stacking energy: -68.548 Base-Backbone interact. energy: -0.739 local terms energy: -90.770475 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -17.116 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -109.950718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.950718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.950718 (E_RNA) where: Base-Base interactions energy: -44.858 where: short stacking energy: -41.547 Base-Backbone interact. energy: -0.813 local terms energy: -64.279675 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -5.624 flat angles P-C4'-P energy: -6.478 tors. eta vs tors. theta energy: -8.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -366.547871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547871 (E_RNA) where: Base-Base interactions energy: -249.529 where: short stacking energy: -100.044 Base-Backbone interact. energy: -0.710 local terms energy: -116.309360 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -34.079 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: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -383.458120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.458120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.458120 (E_RNA) where: Base-Base interactions energy: -259.091 where: short stacking energy: -113.633 Base-Backbone interact. energy: -0.368 local terms energy: -123.999371 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.607 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -277.841752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.841752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.841752 (E_RNA) where: Base-Base interactions energy: -176.733 where: short stacking energy: -83.206 Base-Backbone interact. energy: -1.956 local terms energy: -99.152330 where: bonds (distance) C4'-P energy: -19.892 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -13.482 tors. eta vs tors. theta energy: -19.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -231.521794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.521794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.521794 (E_RNA) where: Base-Base interactions energy: -138.931 where: short stacking energy: -81.696 Base-Backbone interact. energy: -0.046 local terms energy: -92.545415 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -13.319 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -12.142 tors. eta vs tors. theta energy: -24.412 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: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -248.707488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.707488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.707488 (E_RNA) where: Base-Base interactions energy: -160.252 where: short stacking energy: -80.095 Base-Backbone interact. energy: -0.188 local terms energy: -88.267609 where: bonds (distance) C4'-P energy: -19.049 bonds (distance) P-C4' energy: -16.642 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -15.827 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: 6, replica: 6 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -136.974012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.974012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.974012 (E_RNA) where: Base-Base interactions energy: -64.668 where: short stacking energy: -45.044 Base-Backbone interact. energy: -0.185 local terms energy: -72.120823 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -4.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -148.484524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.484524 (E_RNA) where: Base-Base interactions energy: -57.299 where: short stacking energy: -50.800 Base-Backbone interact. energy: -0.708 local terms energy: -90.477579 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -11.627 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: 8 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -266.014323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.014323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.014323 (E_RNA) where: Base-Base interactions energy: -173.153 where: short stacking energy: -77.010 Base-Backbone interact. energy: -0.557 local terms energy: -92.303618 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.927 flat angles C4'-P-C4' energy: -17.947 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -19.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -116.252404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.252404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252404 (E_RNA) where: Base-Base interactions energy: -44.323 where: short stacking energy: -38.676 Base-Backbone interact. energy: -0.115 local terms energy: -71.814016 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -12.996 flat angles C4'-P-C4' energy: -17.129 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -8.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -112.400075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.400075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.400075 (E_RNA) where: Base-Base interactions energy: -32.201 where: short stacking energy: -29.492 Base-Backbone interact. energy: -0.407 local terms energy: -79.791664 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -23.887 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -2.014 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: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -386.137639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.137639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.137639 (E_RNA) where: Base-Base interactions energy: -264.786 where: short stacking energy: -117.343 Base-Backbone interact. energy: -0.007 local terms energy: -121.344668 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -31.325 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -362.060569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.060569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.060569 (E_RNA) where: Base-Base interactions energy: -241.057 where: short stacking energy: -105.821 Base-Backbone interact. energy: -0.063 local terms energy: -120.940224 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -32.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -295.492818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.492818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.492818 (E_RNA) where: Base-Base interactions energy: -200.568 where: short stacking energy: -82.140 Base-Backbone interact. energy: -0.141 local terms energy: -94.783762 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -10.462 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -224.257565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.257565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.257565 (E_RNA) where: Base-Base interactions energy: -139.400 where: short stacking energy: -67.969 Base-Backbone interact. energy: -0.122 local terms energy: -84.735434 where: bonds (distance) C4'-P energy: -19.664 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -19.703 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -11.830 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: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -224.657124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.657124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.657124 (E_RNA) where: Base-Base interactions energy: -130.006 where: short stacking energy: -63.259 Base-Backbone interact. energy: -0.047 local terms energy: -94.604759 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -15.587 tors. eta vs tors. theta energy: -11.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -130.790352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.790352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.790352 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -43.228 Base-Backbone interact. energy: -0.363 local terms energy: -82.792281 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -19.604 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -272.297099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.297099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.297099 (E_RNA) where: Base-Base interactions energy: -184.482 where: short stacking energy: -70.415 Base-Backbone interact. energy: -0.741 local terms energy: -87.074154 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -15.678 flat angles C4'-P-C4' energy: -16.818 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -20.398 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: 22 Temperature: 1.250000 Total energy: -132.816411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.816411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.816411 (E_RNA) where: Base-Base interactions energy: -56.778 where: short stacking energy: -42.247 Base-Backbone interact. energy: -0.303 local terms energy: -75.735587 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -13.521 tors. eta vs tors. theta energy: -0.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -124.040681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.040681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.040681 (E_RNA) where: Base-Base interactions energy: -40.406 where: short stacking energy: -38.594 Base-Backbone interact. energy: 0.478 local terms energy: -84.112481 where: bonds (distance) C4'-P energy: -23.231 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -15.980 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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -104.358535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.358535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.358535 (E_RNA) where: Base-Base interactions energy: -32.969 where: short stacking energy: -30.976 Base-Backbone interact. energy: -0.159 local terms energy: -71.230655 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -11.494 tors. eta vs tors. theta energy: -1.748 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: 23 Temperature: 0.900000 Total energy: -404.146550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.146550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.146550 (E_RNA) where: Base-Base interactions energy: -276.026 where: short stacking energy: -115.029 Base-Backbone interact. energy: 0.151 local terms energy: -128.272105 where: bonds (distance) C4'-P energy: -26.806 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -32.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -348.267271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.267271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.267271 (E_RNA) where: Base-Base interactions energy: -221.907 where: short stacking energy: -96.980 Base-Backbone interact. energy: -0.028 local terms energy: -126.332552 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -304.672809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.672809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.672809 (E_RNA) where: Base-Base interactions energy: -198.268 where: short stacking energy: -89.459 Base-Backbone interact. energy: -0.552 local terms energy: -105.852660 where: bonds (distance) C4'-P energy: -19.281 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -239.046612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.046612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.046612 (E_RNA) where: Base-Base interactions energy: -150.189 where: short stacking energy: -71.025 Base-Backbone interact. energy: -0.330 local terms energy: -88.527861 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -10.657 tors. eta vs tors. theta energy: -12.797 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: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -230.790973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.790973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.790973 (E_RNA) where: Base-Base interactions energy: -134.630 where: short stacking energy: -65.062 Base-Backbone interact. energy: -0.591 local terms energy: -95.570304 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -17.226 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: 6, replica: 8 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -314.577497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577497 (E_RNA) where: Base-Base interactions energy: -220.851 where: short stacking energy: -90.724 Base-Backbone interact. energy: -0.548 local terms energy: -93.178399 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -11.692 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -21.107 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: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -129.466262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.466262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.466262 (E_RNA) where: Base-Base interactions energy: -51.939 where: short stacking energy: -41.035 Base-Backbone interact. energy: 1.433 local terms energy: -78.960359 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -6.840 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: 8, replica: 4 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -122.137225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.137225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.137225 (E_RNA) where: Base-Base interactions energy: -49.053 where: short stacking energy: -40.067 Base-Backbone interact. energy: -0.435 local terms energy: -72.648582 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -13.366 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -2.882 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -107.462131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.462131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.462131 (E_RNA) where: Base-Base interactions energy: -39.515 where: short stacking energy: -30.289 Base-Backbone interact. energy: 0.300 local terms energy: -68.247067 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -8.695 tors. eta vs tors. theta energy: -3.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -106.637632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.637632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.637632 (E_RNA) where: Base-Base interactions energy: -40.370 where: short stacking energy: -39.757 Base-Backbone interact. energy: -0.202 local terms energy: -66.066399 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -17.288 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -1.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -386.199685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.199685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.199685 (E_RNA) where: Base-Base interactions energy: -259.328 where: short stacking energy: -121.526 Base-Backbone interact. energy: -0.014 local terms energy: -126.857300 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -22.894 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -35.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -357.754668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.754668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.754668 (E_RNA) where: Base-Base interactions energy: -231.971 where: short stacking energy: -106.404 Base-Backbone interact. energy: -0.000 local terms energy: -125.783093 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -38.358 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: 3 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -319.677314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.677314 (E_RNA) where: Base-Base interactions energy: -217.097 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.654 local terms energy: -101.926143 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -20.877 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -18.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -218.767245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.767245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.767245 (E_RNA) where: Base-Base interactions energy: -135.774 where: short stacking energy: -61.930 Base-Backbone interact. energy: 0.486 local terms energy: -83.479303 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -16.734 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -10.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -344.477702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.477702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.477702 (E_RNA) where: Base-Base interactions energy: -229.004 where: short stacking energy: -102.733 Base-Backbone interact. energy: -0.108 local terms energy: -115.365974 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -32.116 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: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -216.968083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.968083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.968083 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -56.606 Base-Backbone interact. energy: -0.183 local terms energy: -99.064698 where: bonds (distance) C4'-P energy: -24.034 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -14.272 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: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -122.189387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.189387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.189387 (E_RNA) where: Base-Base interactions energy: -43.471 where: short stacking energy: -42.418 Base-Backbone interact. energy: -0.113 local terms energy: -78.605464 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -18.567 flat angles P-C4'-P energy: -11.909 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: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -131.619459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.619459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.619459 (E_RNA) where: Base-Base interactions energy: -52.106 where: short stacking energy: -52.045 Base-Backbone interact. energy: -0.090 local terms energy: -79.423574 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -14.978 flat angles P-C4'-P energy: -6.718 tors. eta vs tors. theta energy: -9.861 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: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -116.563199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.563199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.563199 (E_RNA) where: Base-Base interactions energy: -46.456 where: short stacking energy: -43.829 Base-Backbone interact. energy: -0.072 local terms energy: -70.035665 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -12.599 flat angles P-C4'-P energy: -7.646 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -121.371404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.371404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.371404 (E_RNA) where: Base-Base interactions energy: -44.882 where: short stacking energy: -29.251 Base-Backbone interact. energy: 0.546 local terms energy: -77.034935 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -401.063793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.063793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.063793 (E_RNA) where: Base-Base interactions energy: -272.212 where: short stacking energy: -127.626 Base-Backbone interact. energy: 0.400 local terms energy: -129.252449 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -36.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -351.437414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.437414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.437414 (E_RNA) where: Base-Base interactions energy: -237.120 where: short stacking energy: -106.181 Base-Backbone interact. energy: -0.014 local terms energy: -114.302995 where: bonds (distance) C4'-P energy: -13.660 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -37.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -314.386188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.386188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.386188 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -79.239 Base-Backbone interact. energy: -0.468 local terms energy: -94.650743 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -9.097 tors. eta vs tors. theta energy: -19.600 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: 4, replica: 8 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -349.152319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.152319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.152319 (E_RNA) where: Base-Base interactions energy: -239.672 where: short stacking energy: -99.512 Base-Backbone interact. energy: -0.063 local terms energy: -109.417331 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -30.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -243.754248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.754248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.754248 (E_RNA) where: Base-Base interactions energy: -162.680 where: short stacking energy: -64.739 Base-Backbone interact. energy: -0.321 local terms energy: -80.754147 where: bonds (distance) C4'-P energy: -16.364 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -17.032 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -13.060 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: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -212.545380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.545380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.545380 (E_RNA) where: Base-Base interactions energy: -126.620 where: short stacking energy: -72.023 Base-Backbone interact. energy: 1.934 local terms energy: -87.859894 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -15.587 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -15.813 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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -130.590597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.590597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.590597 (E_RNA) where: Base-Base interactions energy: -59.847 where: short stacking energy: -43.917 Base-Backbone interact. energy: -0.237 local terms energy: -70.507048 where: bonds (distance) C4'-P energy: -15.983 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -3.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -117.393834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.393834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.393834 (E_RNA) where: Base-Base interactions energy: -43.595 where: short stacking energy: -42.115 Base-Backbone interact. energy: -0.396 local terms energy: -73.402943 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -18.062 flat angles P-C4'-P energy: -8.064 tors. eta vs tors. theta energy: -5.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -122.529771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.529771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.529771 (E_RNA) where: Base-Base interactions energy: -53.163 where: short stacking energy: -42.815 Base-Backbone interact. energy: -0.570 local terms energy: -68.796007 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -17.474 flat angles P-C4'-P energy: -7.747 tors. eta vs tors. theta energy: -4.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.269698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.269698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.269698 (E_RNA) where: Base-Base interactions energy: -31.327 where: short stacking energy: -27.176 Base-Backbone interact. energy: -0.344 local terms energy: -75.598689 where: bonds (distance) C4'-P energy: -14.236 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -18.253 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -7.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -373.833804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.833804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.833804 (E_RNA) where: Base-Base interactions energy: -256.795 where: short stacking energy: -108.440 Base-Backbone interact. energy: -0.008 local terms energy: -117.031199 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -22.636 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -12.070 tors. eta vs tors. theta energy: -35.289 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: 7 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -390.046386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.046386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.046386 (E_RNA) where: Base-Base interactions energy: -272.108 where: short stacking energy: -124.144 Base-Backbone interact. energy: -1.322 local terms energy: -116.616407 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -35.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -365.757519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.757519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.757519 (E_RNA) where: Base-Base interactions energy: -247.579 where: short stacking energy: -102.464 Base-Backbone interact. energy: -0.551 local terms energy: -117.628006 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -21.107 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -305.445204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445204 (E_RNA) where: Base-Base interactions energy: -208.688 where: short stacking energy: -83.662 Base-Backbone interact. energy: -0.330 local terms energy: -96.427246 where: bonds (distance) C4'-P energy: -21.625 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -10.395 tors. eta vs tors. theta energy: -16.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -247.032001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.032001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.032001 (E_RNA) where: Base-Base interactions energy: -159.420 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.488 local terms energy: -87.124097 where: bonds (distance) C4'-P energy: -17.193 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -20.771 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -13.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -206.295787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.295787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.295787 (E_RNA) where: Base-Base interactions energy: -126.148 where: short stacking energy: -54.621 Base-Backbone interact. energy: -0.979 local terms energy: -79.168781 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -20.168 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -6.696 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: 1 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -140.133157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.133157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.133157 (E_RNA) where: Base-Base interactions energy: -59.391 where: short stacking energy: -51.396 Base-Backbone interact. energy: -0.228 local terms energy: -80.514895 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -2.375 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: 8, replica: 4 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -138.231388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.231388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.231388 (E_RNA) where: Base-Base interactions energy: -67.415 where: short stacking energy: -36.017 Base-Backbone interact. energy: -0.121 local terms energy: -70.695073 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -9.918 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -6.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -124.252192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.252192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.252192 (E_RNA) where: Base-Base interactions energy: -48.914 where: short stacking energy: -28.518 Base-Backbone interact. energy: -0.519 local terms energy: -74.818891 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -15.061 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: 26 Temperature: 1.350000 Total energy: -122.036763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.036763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.036763 (E_RNA) where: Base-Base interactions energy: -48.600 where: short stacking energy: -29.841 Base-Backbone interact. energy: -0.357 local terms energy: -73.080189 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -1.673 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: 5 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -370.204616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.204616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.204616 (E_RNA) where: Base-Base interactions energy: -254.905 where: short stacking energy: -107.532 Base-Backbone interact. energy: -0.154 local terms energy: -115.146044 where: bonds (distance) C4'-P energy: -15.807 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -12.113 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: 2, replica: 7 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -384.787826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.787826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.787826 (E_RNA) where: Base-Base interactions energy: -260.796 where: short stacking energy: -115.615 Base-Backbone interact. energy: -0.205 local terms energy: -123.786401 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -36.363 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: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -369.584111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.584111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.584111 (E_RNA) where: Base-Base interactions energy: -260.055 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.382 local terms energy: -109.146771 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -27.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -294.742972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.742972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.742972 (E_RNA) where: Base-Base interactions energy: -220.236 where: short stacking energy: -73.529 Base-Backbone interact. energy: -0.870 local terms energy: -73.636073 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -12.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -227.402610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.402610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.402610 (E_RNA) where: Base-Base interactions energy: -148.620 where: short stacking energy: -68.304 Base-Backbone interact. energy: 0.036 local terms energy: -78.817997 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -15.383 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -13.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -193.473257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.473257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.473257 (E_RNA) where: Base-Base interactions energy: -103.663 where: short stacking energy: -52.094 Base-Backbone interact. energy: -0.250 local terms energy: -89.560759 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -12.747 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -115.192840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.192840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.192840 (E_RNA) where: Base-Base interactions energy: -38.280 where: short stacking energy: -34.452 Base-Backbone interact. energy: 0.188 local terms energy: -77.101490 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -0.667 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -127.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.683895 (E_RNA) where: Base-Base interactions energy: -42.131 where: short stacking energy: -36.452 Base-Backbone interact. energy: 0.094 local terms energy: -85.646570 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -111.574591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574591 (E_RNA) where: Base-Base interactions energy: -34.864 where: short stacking energy: -31.614 Base-Backbone interact. energy: -0.192 local terms energy: -76.519254 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -9.894 tors. eta vs tors. theta energy: -4.267 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: 27 Temperature: 1.350000 Total energy: -111.098588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.098588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.098588 (E_RNA) where: Base-Base interactions energy: -42.418 where: short stacking energy: -31.070 Base-Backbone interact. energy: -0.389 local terms energy: -68.292258 where: bonds (distance) C4'-P energy: -13.709 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -16.559 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -384.916996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916996 (E_RNA) where: Base-Base interactions energy: -260.219 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.422 local terms energy: -124.275111 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -353.474787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.474787 (E_RNA) where: Base-Base interactions energy: -230.009 where: short stacking energy: -102.721 Base-Backbone interact. energy: -0.362 local terms energy: -123.103275 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -17.925 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: 28 Temperature: 1.000000 Total energy: -357.172858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.172858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.172858 (E_RNA) where: Base-Base interactions energy: -257.593 where: short stacking energy: -108.853 Base-Backbone interact. energy: 0.630 local terms energy: -100.209389 where: bonds (distance) C4'-P energy: -11.353 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -15.014 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: 3 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -295.706412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.706412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.706412 (E_RNA) where: Base-Base interactions energy: -199.010 where: short stacking energy: -69.379 Base-Backbone interact. energy: 1.092 local terms energy: -97.788432 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -13.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -236.947060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.947060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.947060 (E_RNA) where: Base-Base interactions energy: -146.017 where: short stacking energy: -62.390 Base-Backbone interact. energy: -0.384 local terms energy: -90.545503 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -11.259 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -193.279676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.279676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.279676 (E_RNA) where: Base-Base interactions energy: -108.233 where: short stacking energy: -66.308 Base-Backbone interact. energy: -0.616 local terms energy: -84.430933 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -16.792 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -14.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -139.998359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.998359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.998359 (E_RNA) where: Base-Base interactions energy: -62.901 where: short stacking energy: -58.036 Base-Backbone interact. energy: 0.157 local terms energy: -77.254154 where: bonds (distance) C4'-P energy: -14.989 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -21.669 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -9.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -123.130277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.130277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.130277 (E_RNA) where: Base-Base interactions energy: -50.373 where: short stacking energy: -49.057 Base-Backbone interact. energy: -0.225 local terms energy: -72.533072 where: bonds (distance) C4'-P energy: -13.835 bonds (distance) P-C4' energy: -15.541 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.638 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: 9 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -124.179326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.179326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.179326 (E_RNA) where: Base-Base interactions energy: -50.492 where: short stacking energy: -45.204 Base-Backbone interact. energy: -1.024 local terms energy: -72.663077 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -17.649 flat angles C4'-P-C4' energy: -17.643 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -1.891 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: 28 Temperature: 1.350000 Total energy: -112.549339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.549339 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -38.450 Base-Backbone interact. energy: -0.056 local terms energy: -71.216378 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -4.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -384.746327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.746327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746327 (E_RNA) where: Base-Base interactions energy: -258.295 where: short stacking energy: -115.511 Base-Backbone interact. energy: -1.718 local terms energy: -124.732462 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -21.148 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.046 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: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -356.711485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711485 (E_RNA) where: Base-Base interactions energy: -239.838 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.576 local terms energy: -116.297675 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -27.960 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -29.905 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: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -341.080280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.080280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.080280 (E_RNA) where: Base-Base interactions energy: -217.580 where: short stacking energy: -88.785 Base-Backbone interact. energy: -0.567 local terms energy: -122.933472 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -292.920307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.920307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.920307 (E_RNA) where: Base-Base interactions energy: -191.537 where: short stacking energy: -87.141 Base-Backbone interact. energy: -0.692 local terms energy: -100.691878 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -236.330655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.330655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.330655 (E_RNA) where: Base-Base interactions energy: -150.379 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.706 local terms energy: -85.245369 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -18.340 flat angles P-C4'-P energy: -2.502 tors. eta vs tors. theta energy: -12.002 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -192.518511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.518511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.518511 (E_RNA) where: Base-Base interactions energy: -106.395 where: short stacking energy: -50.684 Base-Backbone interact. energy: 0.271 local terms energy: -86.394161 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -10.733 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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -160.910007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.910007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910007 (E_RNA) where: Base-Base interactions energy: -83.311 where: short stacking energy: -54.222 Base-Backbone interact. energy: -0.496 local terms energy: -77.103216 where: bonds (distance) C4'-P energy: -15.453 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -10.695 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: 8, replica: 9 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -145.453010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.453010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.453010 (E_RNA) where: Base-Base interactions energy: -72.033 where: short stacking energy: -32.730 Base-Backbone interact. energy: 0.363 local terms energy: -73.783117 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -25.970 flat angles C4'-P-C4' energy: -19.435 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: 3.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -124.306952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.306952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.306952 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -34.426 Base-Backbone interact. energy: 1.199 local terms energy: -78.856592 where: bonds (distance) C4'-P energy: -19.456 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -21.913 flat angles P-C4'-P energy: -9.743 tors. eta vs tors. theta energy: -3.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -105.678650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.678650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.678650 (E_RNA) where: Base-Base interactions energy: -29.115 where: short stacking energy: -28.252 Base-Backbone interact. energy: -0.045 local terms energy: -76.518495 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: 0.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -392.437264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437264 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -121.114 Base-Backbone interact. energy: -0.006 local terms energy: -128.086308 where: bonds (distance) C4'-P energy: -23.021 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -366.289993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.289993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.289993 (E_RNA) where: Base-Base interactions energy: -244.991 where: short stacking energy: -110.820 Base-Backbone interact. energy: -0.060 local terms energy: -121.238115 where: bonds (distance) C4'-P energy: -25.132 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.109 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: 3, replica: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -338.320857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.320857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.320857 (E_RNA) where: Base-Base interactions energy: -233.074 where: short stacking energy: -100.255 Base-Backbone interact. energy: -0.618 local terms energy: -104.629328 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -11.068 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: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -311.573770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.573770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.573770 (E_RNA) where: Base-Base interactions energy: -207.771 where: short stacking energy: -83.669 Base-Backbone interact. energy: -0.197 local terms energy: -103.605645 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -19.197 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -254.767562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.767562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.767562 (E_RNA) where: Base-Base interactions energy: -162.988 where: short stacking energy: -79.872 Base-Backbone interact. energy: -0.357 local terms energy: -91.423171 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -17.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -146.697825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.697825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.697825 (E_RNA) where: Base-Base interactions energy: -71.211 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.463 local terms energy: -75.023427 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -17.686 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -7.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -139.275401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.275401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.275401 (E_RNA) where: Base-Base interactions energy: -71.163 where: short stacking energy: -56.754 Base-Backbone interact. energy: 1.640 local terms energy: -69.751857 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -16.629 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -4.803 tors. eta vs tors. theta energy: -8.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -123.833310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.833310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.833310 (E_RNA) where: Base-Base interactions energy: -47.256 where: short stacking energy: -39.164 Base-Backbone interact. energy: -0.138 local terms energy: -76.440209 where: bonds (distance) C4'-P energy: -17.657 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -16.783 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: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -114.068218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068218 (E_RNA) where: Base-Base interactions energy: -39.715 where: short stacking energy: -39.715 Base-Backbone interact. energy: -0.167 local terms energy: -74.186264 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -15.014 flat angles C4'-P-C4' energy: -15.647 flat angles P-C4'-P energy: -10.384 tors. eta vs tors. theta energy: -9.293 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: 10, replica: 4 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -102.979277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.979277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.979277 (E_RNA) where: Base-Base interactions energy: -39.243 where: short stacking energy: -33.267 Base-Backbone interact. energy: 2.923 local terms energy: -66.658385 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: 0.440 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -398.938963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.938963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.938963 (E_RNA) where: Base-Base interactions energy: -263.585 where: short stacking energy: -123.496 Base-Backbone interact. energy: -0.001 local terms energy: -135.352429 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -368.539538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539538 (E_RNA) where: Base-Base interactions energy: -249.829 where: short stacking energy: -105.532 Base-Backbone interact. energy: -0.008 local terms energy: -118.702390 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -18.822 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -36.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -339.103502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.103502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.103502 (E_RNA) where: Base-Base interactions energy: -234.266 where: short stacking energy: -104.935 Base-Backbone interact. energy: -0.233 local terms energy: -104.604773 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -21.268 flat angles C4'-P-C4' energy: -18.048 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -24.983 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: 4, replica: 3 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -290.959115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.959115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.959115 (E_RNA) where: Base-Base interactions energy: -187.408 where: short stacking energy: -85.024 Base-Backbone interact. energy: -0.481 local terms energy: -103.069499 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -20.442 flat angles P-C4'-P energy: -18.393 tors. eta vs tors. theta energy: -18.929 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: 10 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -267.132030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.132030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.132030 (E_RNA) where: Base-Base interactions energy: -177.541 where: short stacking energy: -68.312 Base-Backbone interact. energy: -1.482 local terms energy: -88.109658 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -10.327 tors. eta vs tors. theta energy: -10.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -138.578560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.578560 (E_RNA) where: Base-Base interactions energy: -51.114 where: short stacking energy: -47.251 Base-Backbone interact. energy: -0.105 local terms energy: -87.359086 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -21.301 flat angles P-C4'-P energy: -15.434 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: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -126.107151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.107151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.107151 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.356 local terms energy: -76.856529 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -16.801 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -5.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -117.742976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.742976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.742976 (E_RNA) where: Base-Base interactions energy: -44.069 where: short stacking energy: -40.353 Base-Backbone interact. energy: -0.104 local terms energy: -73.569593 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -17.467 flat angles P-C4'-P energy: -6.214 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -111.061951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.061951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.061951 (E_RNA) where: Base-Base interactions energy: -42.569 where: short stacking energy: -42.569 Base-Backbone interact. energy: -0.155 local terms energy: -68.338091 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -18.126 flat angles P-C4'-P energy: -14.544 tors. eta vs tors. theta energy: -1.061 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: 10, replica: 4 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -105.507915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.507915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.507915 (E_RNA) where: Base-Base interactions energy: -43.490 where: short stacking energy: -28.924 Base-Backbone interact. energy: -0.063 local terms energy: -61.955534 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -1.625 tors. eta vs tors. theta energy: -2.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -394.479978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.479978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.479978 (E_RNA) where: Base-Base interactions energy: -267.038 where: short stacking energy: -116.471 Base-Backbone interact. energy: -0.584 local terms energy: -126.858170 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -35.179 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: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -341.858174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.858174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.858174 (E_RNA) where: Base-Base interactions energy: -227.998 where: short stacking energy: -85.394 Base-Backbone interact. energy: -0.057 local terms energy: -113.802620 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -353.333444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.333444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.333444 (E_RNA) where: Base-Base interactions energy: -240.038 where: short stacking energy: -102.869 Base-Backbone interact. energy: -0.048 local terms energy: -113.247707 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -31.747 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: 3 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -289.165164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.165164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.165164 (E_RNA) where: Base-Base interactions energy: -189.611 where: short stacking energy: -89.045 Base-Backbone interact. energy: -1.166 local terms energy: -98.387743 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -14.181 tors. eta vs tors. theta energy: -22.428 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: 10 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -245.646810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.646810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.646810 (E_RNA) where: Base-Base interactions energy: -164.988 where: short stacking energy: -78.799 Base-Backbone interact. energy: -1.135 local terms energy: -79.523700 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -12.263 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: -16.238 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: 32 Temperature: 1.150000 Total energy: -149.820349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.820349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.820349 (E_RNA) where: Base-Base interactions energy: -69.975 where: short stacking energy: -44.065 Base-Backbone interact. energy: 0.915 local terms energy: -80.760366 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -15.773 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -10.823 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -136.420100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.420100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.420100 (E_RNA) where: Base-Base interactions energy: -52.844 where: short stacking energy: -46.848 Base-Backbone interact. energy: -0.404 local terms energy: -83.171556 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -7.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -126.848487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.848487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.848487 (E_RNA) where: Base-Base interactions energy: -49.704 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.365 local terms energy: -76.779977 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -13.960 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -118.382030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.382030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.382030 (E_RNA) where: Base-Base interactions energy: -44.349 where: short stacking energy: -36.487 Base-Backbone interact. energy: -0.682 local terms energy: -73.350723 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -0.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -99.281648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281648 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -28.571 Base-Backbone interact. energy: -1.639 local terms energy: -61.965443 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -5.360 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: 33 Temperature: 0.900000 Total energy: -392.567503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.567503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.567503 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.626 local terms energy: -128.342021 where: bonds (distance) C4'-P energy: -21.797 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -37.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -348.955768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.955768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.955768 (E_RNA) where: Base-Base interactions energy: -239.871 where: short stacking energy: -99.618 Base-Backbone interact. energy: -0.089 local terms energy: -108.995800 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -29.894 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: 3, replica: 8 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -358.506712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.506712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.506712 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.718 local terms energy: -122.750815 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -283.746126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.746126 (E_RNA) where: Base-Base interactions energy: -186.313 where: short stacking energy: -73.733 Base-Backbone interact. energy: 0.061 local terms energy: -97.495082 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -15.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -278.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.299267 (E_RNA) where: Base-Base interactions energy: -192.996 where: short stacking energy: -73.265 Base-Backbone interact. energy: -0.529 local terms energy: -84.774248 where: bonds (distance) C4'-P energy: -15.736 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -22.341 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: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -144.823481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.823481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.823481 (E_RNA) where: Base-Base interactions energy: -62.987 where: short stacking energy: -62.987 Base-Backbone interact. energy: -0.370 local terms energy: -81.466716 where: bonds (distance) C4'-P energy: -14.615 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -12.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -130.388358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.388358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.388358 (E_RNA) where: Base-Base interactions energy: -52.632 where: short stacking energy: -48.443 Base-Backbone interact. energy: -0.652 local terms energy: -77.104166 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -4.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -122.617179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.617179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.617179 (E_RNA) where: Base-Base interactions energy: -50.341 where: short stacking energy: -40.255 Base-Backbone interact. energy: 0.895 local terms energy: -73.171379 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -3.735 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: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -116.381290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.381290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.381290 (E_RNA) where: Base-Base interactions energy: -42.886 where: short stacking energy: -37.222 Base-Backbone interact. energy: 0.354 local terms energy: -73.848974 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -13.687 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: 10, replica: 4 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -106.438754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.438754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.438754 (E_RNA) where: Base-Base interactions energy: -32.097 where: short stacking energy: -22.838 Base-Backbone interact. energy: -0.303 local terms energy: -74.039107 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -20.851 flat angles P-C4'-P energy: -9.667 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -392.962812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.962812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.962812 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -124.761 Base-Backbone interact. energy: -0.001 local terms energy: -124.216693 where: bonds (distance) C4'-P energy: -15.857 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -26.496 flat angles P-C4'-P energy: -17.011 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -357.802747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.802747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.802747 (E_RNA) where: Base-Base interactions energy: -237.731 where: short stacking energy: -92.868 Base-Backbone interact. energy: -0.352 local terms energy: -119.720026 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -18.746 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -34.561 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: 8 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -359.190875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.190875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.190875 (E_RNA) where: Base-Base interactions energy: -245.108 where: short stacking energy: -110.838 Base-Backbone interact. energy: -0.957 local terms energy: -113.126365 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -266.235486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.235486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.235486 (E_RNA) where: Base-Base interactions energy: -162.373 where: short stacking energy: -69.400 Base-Backbone interact. energy: -0.480 local terms energy: -103.382353 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -25.021 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -9.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -319.852806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852806 (E_RNA) where: Base-Base interactions energy: -214.991 where: short stacking energy: -94.743 Base-Backbone interact. energy: 2.014 local terms energy: -106.876020 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -30.537 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: 6 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -135.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.086984 (E_RNA) where: Base-Base interactions energy: -69.156 where: short stacking energy: -37.529 Base-Backbone interact. energy: -0.009 local terms energy: -65.921960 where: bonds (distance) C4'-P energy: -14.383 bonds (distance) P-C4' energy: -12.187 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -12.615 tors. eta vs tors. theta energy: -7.024 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: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -136.126772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.126772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.126772 (E_RNA) where: Base-Base interactions energy: -84.106 where: short stacking energy: -47.331 Base-Backbone interact. energy: -0.566 local terms energy: -51.454049 where: bonds (distance) C4'-P energy: -10.651 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -14.470 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -0.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -142.984072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.984072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.984072 (E_RNA) where: Base-Base interactions energy: -60.881 where: short stacking energy: -35.657 Base-Backbone interact. energy: 0.257 local terms energy: -82.360298 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -21.337 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -7.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -115.850911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.850911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.850911 (E_RNA) where: Base-Base interactions energy: -34.368 where: short stacking energy: -30.653 Base-Backbone interact. energy: -0.055 local terms energy: -81.427881 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -18.839 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -2.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -102.906396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.906396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.906396 (E_RNA) where: Base-Base interactions energy: -42.275 where: short stacking energy: -26.476 Base-Backbone interact. energy: -0.343 local terms energy: -60.288760 where: bonds (distance) C4'-P energy: -14.656 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -17.739 flat angles P-C4'-P energy: -8.860 tors. eta vs tors. theta energy: 1.762 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: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -390.087246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087246 (E_RNA) where: Base-Base interactions energy: -262.200 where: short stacking energy: -123.493 Base-Backbone interact. energy: -0.066 local terms energy: -127.821261 where: bonds (distance) C4'-P energy: -19.393 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -367.559125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.559125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.559125 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -111.038 Base-Backbone interact. energy: -0.220 local terms energy: -125.843595 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -34.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -354.565748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.565748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.565748 (E_RNA) where: Base-Base interactions energy: -235.733 where: short stacking energy: -99.902 Base-Backbone interact. energy: 0.807 local terms energy: -119.640206 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -310.677422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.677422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.677422 (E_RNA) where: Base-Base interactions energy: -210.220 where: short stacking energy: -96.018 Base-Backbone interact. energy: 0.062 local terms energy: -100.519424 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -276.024085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.024085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.024085 (E_RNA) where: Base-Base interactions energy: -181.750 where: short stacking energy: -92.578 Base-Backbone interact. energy: -0.146 local terms energy: -94.128963 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -8.823 tors. eta vs tors. theta energy: -26.720 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -215.520240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.520240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.520240 (E_RNA) where: Base-Base interactions energy: -131.535 where: short stacking energy: -66.550 Base-Backbone interact. energy: 0.839 local terms energy: -84.824617 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -16.061 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -10.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -128.799739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.799739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.799739 (E_RNA) where: Base-Base interactions energy: -57.596 where: short stacking energy: -36.744 Base-Backbone interact. energy: -0.295 local terms energy: -70.909343 where: bonds (distance) C4'-P energy: -13.768 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -12.443 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -8.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -123.104772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.104772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.104772 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -49.822 Base-Backbone interact. energy: -0.410 local terms energy: -69.682639 where: bonds (distance) C4'-P energy: -12.052 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -6.043 tors. eta vs tors. theta energy: -4.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -109.003038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003038 (E_RNA) where: Base-Base interactions energy: -38.926 where: short stacking energy: -21.963 Base-Backbone interact. energy: -0.298 local terms energy: -69.778804 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.423 tors. eta vs tors. theta energy: 6.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -109.737025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.737025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.737025 (E_RNA) where: Base-Base interactions energy: -47.857 where: short stacking energy: -21.304 Base-Backbone interact. energy: -0.674 local terms energy: -61.206547 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -11.031 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -15.596 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: 8 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -372.804993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.804993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.804993 (E_RNA) where: Base-Base interactions energy: -248.893 where: short stacking energy: -112.932 Base-Backbone interact. energy: -0.581 local terms energy: -123.330466 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -31.389 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: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -384.896498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896498 (E_RNA) where: Base-Base interactions energy: -263.473 where: short stacking energy: -121.390 Base-Backbone interact. energy: -0.011 local terms energy: -121.412874 where: bonds (distance) C4'-P energy: -22.929 bonds (distance) P-C4' energy: -19.873 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -350.078103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.078103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.078103 (E_RNA) where: Base-Base interactions energy: -229.127 where: short stacking energy: -95.348 Base-Backbone interact. energy: -0.991 local terms energy: -119.960195 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -33.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -314.437568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.437568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.437568 (E_RNA) where: Base-Base interactions energy: -212.817 where: short stacking energy: -93.853 Base-Backbone interact. energy: -0.024 local terms energy: -101.596633 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -18.442 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: 5, replica: 10 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -289.666130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.666130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.666130 (E_RNA) where: Base-Base interactions energy: -184.284 where: short stacking energy: -85.312 Base-Backbone interact. energy: -0.081 local terms energy: -105.302039 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -207.944979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.944979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.944979 (E_RNA) where: Base-Base interactions energy: -122.012 where: short stacking energy: -53.594 Base-Backbone interact. energy: 0.472 local terms energy: -86.405641 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -122.257134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.257134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.257134 (E_RNA) where: Base-Base interactions energy: -42.060 where: short stacking energy: -39.355 Base-Backbone interact. energy: -0.230 local terms energy: -79.967217 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -10.075 tors. eta vs tors. theta energy: -7.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -138.718757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.718757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.718757 (E_RNA) where: Base-Base interactions energy: -67.912 where: short stacking energy: -47.901 Base-Backbone interact. energy: -0.248 local terms energy: -70.558324 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -5.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -112.459045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.459045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.459045 (E_RNA) where: Base-Base interactions energy: -42.054 where: short stacking energy: -34.705 Base-Backbone interact. energy: -0.318 local terms energy: -70.086420 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -13.215 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -3.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -112.067771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.067771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.067771 (E_RNA) where: Base-Base interactions energy: -33.304 where: short stacking energy: -32.989 Base-Backbone interact. energy: 0.469 local terms energy: -79.232304 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -13.135 tors. eta vs tors. theta energy: -7.338 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: 8 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -381.428895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.428895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.428895 (E_RNA) where: Base-Base interactions energy: -252.832 where: short stacking energy: -111.860 Base-Backbone interact. energy: -0.004 local terms energy: -128.593731 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -385.792035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.792035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.792035 (E_RNA) where: Base-Base interactions energy: -263.006 where: short stacking energy: -119.164 Base-Backbone interact. energy: -0.006 local terms energy: -122.779961 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -32.064 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: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -356.002384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.002384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.002384 (E_RNA) where: Base-Base interactions energy: -245.278 where: short stacking energy: -106.254 Base-Backbone interact. energy: -0.236 local terms energy: -110.487828 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -35.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -317.221059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.221059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.221059 (E_RNA) where: Base-Base interactions energy: -212.494 where: short stacking energy: -87.515 Base-Backbone interact. energy: -0.061 local terms energy: -104.666395 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -16.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -282.924156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.924156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.924156 (E_RNA) where: Base-Base interactions energy: -174.481 where: short stacking energy: -89.155 Base-Backbone interact. energy: -0.063 local terms energy: -108.379831 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -24.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -210.746292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.746292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.746292 (E_RNA) where: Base-Base interactions energy: -124.494 where: short stacking energy: -59.362 Base-Backbone interact. energy: -0.056 local terms energy: -86.196185 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -15.128 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: 37 Temperature: 1.200000 Total energy: -130.368308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.368308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.368308 (E_RNA) where: Base-Base interactions energy: -53.797 where: short stacking energy: -37.721 Base-Backbone interact. energy: -0.124 local terms energy: -76.447728 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -3.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -161.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.351765 (E_RNA) where: Base-Base interactions energy: -75.849 where: short stacking energy: -41.909 Base-Backbone interact. energy: -0.316 local terms energy: -85.186576 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -4.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -123.307006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.307006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.307006 (E_RNA) where: Base-Base interactions energy: -48.840 where: short stacking energy: -48.527 Base-Backbone interact. energy: -0.567 local terms energy: -73.899546 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -10.544 tors. eta vs tors. theta energy: -3.966 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: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -111.923428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.923428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.923428 (E_RNA) where: Base-Base interactions energy: -42.920 where: short stacking energy: -41.570 Base-Backbone interact. energy: 0.082 local terms energy: -69.084532 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -16.562 flat angles P-C4'-P energy: -8.653 tors. eta vs tors. theta energy: -1.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -395.626720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626720 (E_RNA) where: Base-Base interactions energy: -265.842 where: short stacking energy: -120.998 Base-Backbone interact. energy: -0.003 local terms energy: -129.782609 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -36.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -362.297700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.297700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.297700 (E_RNA) where: Base-Base interactions energy: -255.395 where: short stacking energy: -105.950 Base-Backbone interact. energy: -1.083 local terms energy: -105.820451 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -35.929 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: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -350.224059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.224059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.224059 (E_RNA) where: Base-Base interactions energy: -231.017 where: short stacking energy: -94.155 Base-Backbone interact. energy: -0.554 local terms energy: -118.653061 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -31.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -330.328507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.328507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.328507 (E_RNA) where: Base-Base interactions energy: -216.000 where: short stacking energy: -99.460 Base-Backbone interact. energy: -0.199 local terms energy: -114.129180 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -30.276 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: 10 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -291.345043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.345043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.345043 (E_RNA) where: Base-Base interactions energy: -194.139 where: short stacking energy: -79.805 Base-Backbone interact. energy: 1.596 local terms energy: -98.802061 where: bonds (distance) C4'-P energy: -18.796 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -16.106 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -24.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -261.073786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.073786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.073786 (E_RNA) where: Base-Base interactions energy: -172.618 where: short stacking energy: -73.863 Base-Backbone interact. energy: -1.326 local terms energy: -87.130353 where: bonds (distance) C4'-P energy: -20.756 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -19.120 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -12.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -152.833766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.833766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.833766 (E_RNA) where: Base-Base interactions energy: -72.572 where: short stacking energy: -42.240 Base-Backbone interact. energy: -0.349 local terms energy: -79.912411 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -4.484 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: 38 Temperature: 1.250000 Total energy: -128.152765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.152765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.152765 (E_RNA) where: Base-Base interactions energy: -40.178 where: short stacking energy: -39.629 Base-Backbone interact. energy: -0.213 local terms energy: -87.761351 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -10.924 tors. eta vs tors. theta energy: -10.350 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: 9 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -119.362228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.362228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.362228 (E_RNA) where: Base-Base interactions energy: -51.544 where: short stacking energy: -33.897 Base-Backbone interact. energy: -0.492 local terms energy: -67.326200 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -14.027 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: 5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -102.988107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.988107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.988107 (E_RNA) where: Base-Base interactions energy: -39.757 where: short stacking energy: -40.320 Base-Backbone interact. energy: -0.132 local terms energy: -63.098801 where: bonds (distance) C4'-P energy: -16.304 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -16.859 flat angles P-C4'-P energy: -1.627 tors. eta vs tors. theta energy: -7.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -397.474051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.474051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.474051 (E_RNA) where: Base-Base interactions energy: -273.478 where: short stacking energy: -119.255 Base-Backbone interact. energy: -1.147 local terms energy: -122.848828 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -22.434 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -360.629706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.629706 (E_RNA) where: Base-Base interactions energy: -239.308 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.866 local terms energy: -120.454946 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -32.357 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: 8 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -364.171630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.171630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.171630 (E_RNA) where: Base-Base interactions energy: -246.033 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.099 local terms energy: -118.039175 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -15.058 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: 4, replica: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -319.692700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.692700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.692700 (E_RNA) where: Base-Base interactions energy: -216.230 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.101 local terms energy: -103.362163 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -19.071 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -30.211 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: 3 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -329.859709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.859709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.859709 (E_RNA) where: Base-Base interactions energy: -227.813 where: short stacking energy: -88.971 Base-Backbone interact. energy: -0.432 local terms energy: -101.613907 where: bonds (distance) C4'-P energy: -15.768 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.643 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -28.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -292.410738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.410738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.410738 (E_RNA) where: Base-Base interactions energy: -187.176 where: short stacking energy: -78.695 Base-Backbone interact. energy: -0.452 local terms energy: -104.781909 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -24.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -153.622850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.622850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.622850 (E_RNA) where: Base-Base interactions energy: -79.368 where: short stacking energy: -45.556 Base-Backbone interact. energy: 1.701 local terms energy: -75.955865 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -21.286 flat angles P-C4'-P energy: -4.986 tors. eta vs tors. theta energy: -4.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -118.765095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.765095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.765095 (E_RNA) where: Base-Base interactions energy: -49.400 where: short stacking energy: -35.090 Base-Backbone interact. energy: -0.305 local terms energy: -69.059910 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: -2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -116.849634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.849634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.849634 (E_RNA) where: Base-Base interactions energy: -43.395 where: short stacking energy: -33.573 Base-Backbone interact. energy: -0.136 local terms energy: -73.318899 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -13.741 tors. eta vs tors. theta energy: -0.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -136.167158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.167158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.167158 (E_RNA) where: Base-Base interactions energy: -68.880 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.390 local terms energy: -66.897291 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -18.227 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -8.044 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: 1, replica: 7 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -403.620169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.620169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.620169 (E_RNA) where: Base-Base interactions energy: -270.887 where: short stacking energy: -126.177 Base-Backbone interact. energy: -1.703 local terms energy: -131.030109 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -38.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -362.464050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.464050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.464050 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -105.763 Base-Backbone interact. energy: -0.377 local terms energy: -110.322786 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -33.703 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: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -359.680003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.680003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.680003 (E_RNA) where: Base-Base interactions energy: -243.771 where: short stacking energy: -105.839 Base-Backbone interact. energy: -1.690 local terms energy: -114.218819 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -16.569 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.643 tors. eta vs tors. theta energy: -34.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -361.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029125 (E_RNA) where: Base-Base interactions energy: -243.375 where: short stacking energy: -107.346 Base-Backbone interact. energy: -0.101 local terms energy: -117.553246 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -343.150505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.150505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.150505 (E_RNA) where: Base-Base interactions energy: -234.294 where: short stacking energy: -107.046 Base-Backbone interact. energy: 0.969 local terms energy: -109.824790 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -33.702 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: 6, replica: 3 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -322.592027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.592027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.592027 (E_RNA) where: Base-Base interactions energy: -223.959 where: short stacking energy: -97.412 Base-Backbone interact. energy: -0.244 local terms energy: -98.388839 where: bonds (distance) C4'-P energy: -13.897 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -29.713 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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -136.844378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.844378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.844378 (E_RNA) where: Base-Base interactions energy: -55.816 where: short stacking energy: -52.792 Base-Backbone interact. energy: -1.093 local terms energy: -79.935664 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -11.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -123.606644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.606644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.606644 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -34.766 Base-Backbone interact. energy: -0.142 local terms energy: -77.902798 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -18.475 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -4.139 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: 40 Temperature: 1.300000 Total energy: -115.979522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.979522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.979522 (E_RNA) where: Base-Base interactions energy: -49.254 where: short stacking energy: -45.165 Base-Backbone interact. energy: 1.935 local terms energy: -68.660302 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -15.234 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -2.189 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: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -143.053738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.053738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.053738 (E_RNA) where: Base-Base interactions energy: -75.134 where: short stacking energy: -42.988 Base-Backbone interact. energy: -1.266 local terms energy: -66.653557 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -2.994 tors. eta vs tors. theta energy: -6.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -385.718965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.718965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.718965 (E_RNA) where: Base-Base interactions energy: -262.322 where: short stacking energy: -116.960 Base-Backbone interact. energy: 0.179 local terms energy: -123.576460 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -23.853 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -30.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -363.141367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.141367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.141367 (E_RNA) where: Base-Base interactions energy: -253.059 where: short stacking energy: -116.163 Base-Backbone interact. energy: -0.043 local terms energy: -110.039527 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -32.248 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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -345.575067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.575067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.575067 (E_RNA) where: Base-Base interactions energy: -228.071 where: short stacking energy: -93.809 Base-Backbone interact. energy: -1.246 local terms energy: -116.257516 where: bonds (distance) C4'-P energy: -18.094 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -15.512 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: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -371.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.294941 (E_RNA) where: Base-Base interactions energy: -243.103 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.417 local terms energy: -127.775132 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -19.729 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -365.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.678065 (E_RNA) where: Base-Base interactions energy: -244.551 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.598 local terms energy: -120.528977 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -34.086 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: 3 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -319.458899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.458899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.458899 (E_RNA) where: Base-Base interactions energy: -216.260 where: short stacking energy: -91.099 Base-Backbone interact. energy: -0.619 local terms energy: -102.580337 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -21.642 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -22.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -122.908099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.908099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.908099 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -38.468 Base-Backbone interact. energy: 2.343 local terms energy: -78.360357 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -4.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -129.030624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.030624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.030624 (E_RNA) where: Base-Base interactions energy: -55.453 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.060 local terms energy: -73.517536 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -9.573 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: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -120.476247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.476247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.476247 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -42.997 Base-Backbone interact. energy: -1.124 local terms energy: -66.740426 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -19.832 flat angles P-C4'-P energy: -5.311 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: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -116.122830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.122830 (E_RNA) where: Base-Base interactions energy: -42.541 where: short stacking energy: -42.541 Base-Backbone interact. energy: -0.212 local terms energy: -73.369749 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: 0.195 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: 1, replica: 8 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -368.552526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.552526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.552526 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -115.799 Base-Backbone interact. energy: -0.142 local terms energy: -118.769611 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -21.562 flat angles P-C4'-P energy: -14.819 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: 2, replica: 7 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -390.684003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.684003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.684003 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -121.079 Base-Backbone interact. energy: -0.697 local terms energy: -124.512381 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -38.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -385.189335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.189335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.189335 (E_RNA) where: Base-Base interactions energy: -266.503 where: short stacking energy: -119.844 Base-Backbone interact. energy: -0.027 local terms energy: -118.659797 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.039 tors. eta vs tors. theta energy: -35.302 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: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -345.956926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.956926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.956926 (E_RNA) where: Base-Base interactions energy: -232.145 where: short stacking energy: -100.385 Base-Backbone interact. energy: -0.632 local terms energy: -113.180660 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -350.569444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.569444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.569444 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -104.586 Base-Backbone interact. energy: -0.303 local terms energy: -115.711924 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -33.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -313.130788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.130788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.130788 (E_RNA) where: Base-Base interactions energy: -213.413 where: short stacking energy: -85.349 Base-Backbone interact. energy: -0.175 local terms energy: -99.543124 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -17.346 flat angles C4'-P-C4' energy: -23.824 flat angles P-C4'-P energy: -12.230 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -138.566139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.566139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.566139 (E_RNA) where: Base-Base interactions energy: -65.637 where: short stacking energy: -38.618 Base-Backbone interact. energy: 0.174 local terms energy: -73.102593 where: bonds (distance) C4'-P energy: -16.757 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -13.791 tors. eta vs tors. theta energy: -11.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -123.887857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.887857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.887857 (E_RNA) where: Base-Base interactions energy: -50.116 where: short stacking energy: -50.116 Base-Backbone interact. energy: -0.290 local terms energy: -73.481156 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.691 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -6.764 tors. eta vs tors. theta energy: -4.580 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: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -119.142856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.142856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.142856 (E_RNA) where: Base-Base interactions energy: -53.153 where: short stacking energy: -28.374 Base-Backbone interact. energy: -0.186 local terms energy: -65.804328 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: 3.551 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: 10, replica: 6 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -110.795887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.795887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.795887 (E_RNA) where: Base-Base interactions energy: -31.149 where: short stacking energy: -30.551 Base-Backbone interact. energy: -0.890 local terms energy: -78.756492 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -17.280 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -15.868 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: 1, replica: 8 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -367.184918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.184918 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.820 local terms energy: -117.533589 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.970 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: 2, replica: 7 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -390.034255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.034255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.034255 (E_RNA) where: Base-Base interactions energy: -257.036 where: short stacking energy: -116.719 Base-Backbone interact. energy: -1.018 local terms energy: -131.980048 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -25.201 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.146 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: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -383.819254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.819254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.819254 (E_RNA) where: Base-Base interactions energy: -259.732 where: short stacking energy: -114.697 Base-Backbone interact. energy: -1.774 local terms energy: -122.313482 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -39.223 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -379.260806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.260806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.260806 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.279 local terms energy: -119.933684 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -36.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -325.982967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.982967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.982967 (E_RNA) where: Base-Base interactions energy: -221.213 where: short stacking energy: -80.670 Base-Backbone interact. energy: -0.547 local terms energy: -104.222748 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -29.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -317.770951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.770951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.770951 (E_RNA) where: Base-Base interactions energy: -215.324 where: short stacking energy: -93.829 Base-Backbone interact. energy: -2.796 local terms energy: -99.650775 where: bonds (distance) C4'-P energy: -15.930 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -30.395 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: 4 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -121.066757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.066757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.066757 (E_RNA) where: Base-Base interactions energy: -42.436 where: short stacking energy: -35.746 Base-Backbone interact. energy: -0.293 local terms energy: -78.337904 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -14.393 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: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -126.752954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.752954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.752954 (E_RNA) where: Base-Base interactions energy: -57.519 where: short stacking energy: -36.869 Base-Backbone interact. energy: -0.062 local terms energy: -69.171699 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -12.703 flat angles P-C4'-P energy: -7.886 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -113.701935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.701935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.701935 (E_RNA) where: Base-Base interactions energy: -34.795 where: short stacking energy: -30.892 Base-Backbone interact. energy: -0.062 local terms energy: -78.845074 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -17.538 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -116.561917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.561917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.561917 (E_RNA) where: Base-Base interactions energy: -40.013 where: short stacking energy: -38.376 Base-Backbone interact. energy: -0.034 local terms energy: -76.514774 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -3.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -406.537526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.537526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.537526 (E_RNA) where: Base-Base interactions energy: -278.179 where: short stacking energy: -125.769 Base-Backbone interact. energy: 0.137 local terms energy: -128.495599 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -17.518 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -375.506231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.506231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.506231 (E_RNA) where: Base-Base interactions energy: -255.503 where: short stacking energy: -114.059 Base-Backbone interact. energy: -0.186 local terms energy: -119.817580 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -25.984 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -373.873314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.873314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.873314 (E_RNA) where: Base-Base interactions energy: -251.416 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.315 local terms energy: -122.142932 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -19.415 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: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -370.913234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.913234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.913234 (E_RNA) where: Base-Base interactions energy: -257.394 where: short stacking energy: -108.323 Base-Backbone interact. energy: -0.007 local terms energy: -113.512319 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -323.140053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.140053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.140053 (E_RNA) where: Base-Base interactions energy: -218.048 where: short stacking energy: -95.798 Base-Backbone interact. energy: -0.012 local terms energy: -105.080486 where: bonds (distance) C4'-P energy: -20.198 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -28.332 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: 44 Temperature: 1.150000 Total energy: -292.928295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.928295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.928295 (E_RNA) where: Base-Base interactions energy: -200.031 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.286 local terms energy: -92.610731 where: bonds (distance) C4'-P energy: -12.826 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -20.175 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -24.034 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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -157.332412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.332412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.332412 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -53.553 Base-Backbone interact. energy: -0.060 local terms energy: -84.041876 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -124.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.388170 (E_RNA) where: Base-Base interactions energy: -49.586 where: short stacking energy: -42.701 Base-Backbone interact. energy: -0.218 local terms energy: -74.584550 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -13.639 flat angles P-C4'-P energy: -5.302 tors. eta vs tors. theta energy: -8.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -130.089879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.089879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.089879 (E_RNA) where: Base-Base interactions energy: -57.372 where: short stacking energy: -53.667 Base-Backbone interact. energy: -0.123 local terms energy: -72.594602 where: bonds (distance) C4'-P energy: -14.455 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -16.151 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -110.932546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.932546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.932546 (E_RNA) where: Base-Base interactions energy: -38.553 where: short stacking energy: -37.281 Base-Backbone interact. energy: -0.434 local terms energy: -71.945663 where: bonds (distance) C4'-P energy: -20.632 bonds (distance) P-C4' energy: -20.957 flat angles C4'-P-C4' energy: -16.446 flat angles P-C4'-P energy: -10.735 tors. eta vs tors. theta energy: -3.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -389.782612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.782612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.782612 (E_RNA) where: Base-Base interactions energy: -259.316 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.341 local terms energy: -130.126314 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -383.420067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.420067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.420067 (E_RNA) where: Base-Base interactions energy: -260.825 where: short stacking energy: -113.574 Base-Backbone interact. energy: -0.254 local terms energy: -122.340536 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -19.463 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: 3, replica: 8 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -348.435518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.435518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.435518 (E_RNA) where: Base-Base interactions energy: -228.963 where: short stacking energy: -104.720 Base-Backbone interact. energy: -3.696 local terms energy: -115.776159 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -15.245 tors. eta vs tors. theta energy: -27.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -382.777599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.777599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.777599 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.520 local terms energy: -124.924559 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.156 flat angles P-C4'-P energy: -17.817 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: 5, replica: 3 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -339.124423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.124423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.124423 (E_RNA) where: Base-Base interactions energy: -234.551 where: short stacking energy: -101.302 Base-Backbone interact. energy: -0.426 local terms energy: -104.147243 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -12.517 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: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -280.435545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.435545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.435545 (E_RNA) where: Base-Base interactions energy: -189.891 where: short stacking energy: -83.917 Base-Backbone interact. energy: -0.016 local terms energy: -90.527930 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -13.023 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -17.814 tors. eta vs tors. theta energy: -21.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -157.346919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.346919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.346919 (E_RNA) where: Base-Base interactions energy: -80.959 where: short stacking energy: -50.480 Base-Backbone interact. energy: 0.522 local terms energy: -76.910174 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -20.868 flat angles P-C4'-P energy: -8.538 tors. eta vs tors. theta energy: -8.577 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: 8, replica: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -124.882315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.882315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.882315 (E_RNA) where: Base-Base interactions energy: -49.561 where: short stacking energy: -44.098 Base-Backbone interact. energy: -0.988 local terms energy: -74.333781 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -9.657 tors. eta vs tors. theta energy: -8.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -107.712979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.712979 (E_RNA) where: Base-Base interactions energy: -54.198 where: short stacking energy: -31.546 Base-Backbone interact. energy: -0.549 local terms energy: -52.966674 where: bonds (distance) C4'-P energy: -8.329 bonds (distance) P-C4' energy: -17.867 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -6.505 tors. eta vs tors. theta energy: 1.425 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: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -164.360259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.360259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.360259 (E_RNA) where: Base-Base interactions energy: -98.001 where: short stacking energy: -49.079 Base-Backbone interact. energy: -1.452 local terms energy: -64.907544 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -14.088 flat angles C4'-P-C4' energy: -13.180 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -393.221502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.221502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.221502 (E_RNA) where: Base-Base interactions energy: -271.447 where: short stacking energy: -124.707 Base-Backbone interact. energy: -0.350 local terms energy: -121.424345 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.626 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -13.551 tors. eta vs tors. theta energy: -35.522 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -385.231892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.231892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.231892 (E_RNA) where: Base-Base interactions energy: -262.114 where: short stacking energy: -121.150 Base-Backbone interact. energy: -0.000 local terms energy: -123.117663 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -19.732 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: 3, replica: 2 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -377.027024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.027024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.027024 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -115.978 Base-Backbone interact. energy: -0.073 local terms energy: -113.569295 where: bonds (distance) C4'-P energy: -17.190 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -24.113 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -336.516142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.516142 (E_RNA) where: Base-Base interactions energy: -226.267 where: short stacking energy: -96.152 Base-Backbone interact. energy: -0.269 local terms energy: -109.979800 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -16.119 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -26.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -340.605704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.605704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.605704 (E_RNA) where: Base-Base interactions energy: -236.374 where: short stacking energy: -97.916 Base-Backbone interact. energy: -0.024 local terms energy: -104.208591 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -28.011 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: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -306.041511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.041511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.041511 (E_RNA) where: Base-Base interactions energy: -204.494 where: short stacking energy: -90.324 Base-Backbone interact. energy: -0.041 local terms energy: -101.505715 where: bonds (distance) C4'-P energy: -15.001 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -176.671486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.671486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.671486 (E_RNA) where: Base-Base interactions energy: -89.114 where: short stacking energy: -48.977 Base-Backbone interact. energy: 0.648 local terms energy: -88.204779 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.169 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -6.183 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: 46 Temperature: 1.250000 Total energy: -130.360114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.360114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.360114 (E_RNA) where: Base-Base interactions energy: -55.757 where: short stacking energy: -36.913 Base-Backbone interact. energy: -0.085 local terms energy: -74.518303 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -19.805 flat angles C4'-P-C4' energy: -19.864 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: -8.122 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: 1 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -128.121903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.121903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.121903 (E_RNA) where: Base-Base interactions energy: -59.318 where: short stacking energy: -27.213 Base-Backbone interact. energy: 0.165 local terms energy: -68.969030 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -7.162 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: 6 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -106.131961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.131961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131961 (E_RNA) where: Base-Base interactions energy: -43.057 where: short stacking energy: -43.157 Base-Backbone interact. energy: -0.220 local terms energy: -62.854834 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -15.263 flat angles C4'-P-C4' energy: -17.376 flat angles P-C4'-P energy: -4.658 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -395.652093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.652093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.652093 (E_RNA) where: Base-Base interactions energy: -269.376 where: short stacking energy: -115.418 Base-Backbone interact. energy: -0.058 local terms energy: -126.218264 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -390.784654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.784654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.784654 (E_RNA) where: Base-Base interactions energy: -270.709 where: short stacking energy: -124.807 Base-Backbone interact. energy: -0.002 local terms energy: -120.074077 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.984 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -36.871 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: 47 Temperature: 1.000000 Total energy: -377.143678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.143678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.143678 (E_RNA) where: Base-Base interactions energy: -249.150 where: short stacking energy: -108.221 Base-Backbone interact. energy: -0.601 local terms energy: -127.393081 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.472 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: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -333.906404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.906404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.906404 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -89.963 Base-Backbone interact. energy: -0.033 local terms energy: -107.252682 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -339.815970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.815970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.815970 (E_RNA) where: Base-Base interactions energy: -232.422 where: short stacking energy: -102.976 Base-Backbone interact. energy: -0.003 local terms energy: -107.391035 where: bonds (distance) C4'-P energy: -17.303 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -14.610 tors. eta vs tors. theta energy: -31.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -286.354237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.354237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.354237 (E_RNA) where: Base-Base interactions energy: -191.414 where: short stacking energy: -77.208 Base-Backbone interact. energy: -0.609 local terms energy: -94.331188 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -14.593 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -21.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -174.334122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.334122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.334122 (E_RNA) where: Base-Base interactions energy: -97.955 where: short stacking energy: -55.590 Base-Backbone interact. energy: -0.489 local terms energy: -75.889606 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -16.550 flat angles P-C4'-P energy: -10.209 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: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -125.111221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.111221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.111221 (E_RNA) where: Base-Base interactions energy: -40.766 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.150 local terms energy: -84.194739 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -21.452 flat angles P-C4'-P energy: -10.852 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: 47 Temperature: 1.300000 Total energy: -119.847617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.847617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.847617 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -45.104 Base-Backbone interact. energy: -0.169 local terms energy: -73.200801 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -10.497 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: 6 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -117.399022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.399022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.399022 (E_RNA) where: Base-Base interactions energy: -44.174 where: short stacking energy: -34.564 Base-Backbone interact. energy: 0.356 local terms energy: -73.581205 where: bonds (distance) C4'-P energy: -12.272 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -12.128 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: 7 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -396.884200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.884200 (E_RNA) where: Base-Base interactions energy: -273.256 where: short stacking energy: -122.879 Base-Backbone interact. energy: -0.597 local terms energy: -123.031731 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -20.363 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -38.384 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: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -378.126257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.126257 (E_RNA) where: Base-Base interactions energy: -252.681 where: short stacking energy: -117.520 Base-Backbone interact. energy: -0.332 local terms energy: -125.113131 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -383.134028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.134028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.134028 (E_RNA) where: Base-Base interactions energy: -257.666 where: short stacking energy: -117.657 Base-Backbone interact. energy: -0.280 local terms energy: -125.187894 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.732 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: 4, replica: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -353.610700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.610700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.610700 (E_RNA) where: Base-Base interactions energy: -239.130 where: short stacking energy: -105.975 Base-Backbone interact. energy: -0.051 local terms energy: -114.429645 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -25.447 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -28.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -337.804940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.804940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.804940 (E_RNA) where: Base-Base interactions energy: -229.761 where: short stacking energy: -105.546 Base-Backbone interact. energy: -0.079 local terms energy: -107.965084 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -12.826 tors. eta vs tors. theta energy: -28.599 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: 48 Temperature: 1.150000 Total energy: -290.636433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.636433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.636433 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -81.913 Base-Backbone interact. energy: -1.300 local terms energy: -93.848656 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -12.616 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -21.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -144.601203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.601203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601203 (E_RNA) where: Base-Base interactions energy: -65.098 where: short stacking energy: -52.176 Base-Backbone interact. energy: -0.256 local terms energy: -79.246874 where: bonds (distance) C4'-P energy: -16.491 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -5.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -133.228807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.228807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.228807 (E_RNA) where: Base-Base interactions energy: -47.591 where: short stacking energy: -45.370 Base-Backbone interact. energy: -0.070 local terms energy: -85.568089 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -13.471 tors. eta vs tors. theta energy: -12.073 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -117.683551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.683551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.683551 (E_RNA) where: Base-Base interactions energy: -45.337 where: short stacking energy: -35.425 Base-Backbone interact. energy: -0.284 local terms energy: -72.062842 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: 0.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -118.399813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.399813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.399813 (E_RNA) where: Base-Base interactions energy: -41.559 where: short stacking energy: -28.901 Base-Backbone interact. energy: -0.876 local terms energy: -75.965080 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.876 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -2.523 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: 49 Temperature: 0.900000 Total energy: -388.444165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.444165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444165 (E_RNA) where: Base-Base interactions energy: -266.472 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.007 local terms energy: -121.965710 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -388.537057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.537057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.537057 (E_RNA) where: Base-Base interactions energy: -260.779 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.041 local terms energy: -127.716710 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -20.700 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: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -370.392980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.392980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.392980 (E_RNA) where: Base-Base interactions energy: -254.193 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.114 local terms energy: -116.085654 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.387 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: 3 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -364.829065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.829065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.829065 (E_RNA) where: Base-Base interactions energy: -251.379 where: short stacking energy: -100.354 Base-Backbone interact. energy: -0.065 local terms energy: -113.384885 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -21.181 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -29.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -337.501404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.501404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.501404 (E_RNA) where: Base-Base interactions energy: -227.993 where: short stacking energy: -104.556 Base-Backbone interact. energy: -0.198 local terms energy: -109.310578 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -28.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -309.755056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.755056 (E_RNA) where: Base-Base interactions energy: -218.518 where: short stacking energy: -84.598 Base-Backbone interact. energy: 2.876 local terms energy: -94.113430 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -23.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -131.601068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.601068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.601068 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -49.302 Base-Backbone interact. energy: -0.357 local terms energy: -77.843715 where: bonds (distance) C4'-P energy: -9.221 bonds (distance) P-C4' energy: -24.004 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -118.938300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.938300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.938300 (E_RNA) where: Base-Base interactions energy: -46.253 where: short stacking energy: -28.228 Base-Backbone interact. energy: -1.070 local terms energy: -71.615137 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -9.857 tors. eta vs tors. theta energy: -1.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -114.074928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.074928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.074928 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -46.025 Base-Backbone interact. energy: 3.274 local terms energy: -68.463223 where: bonds (distance) C4'-P energy: -13.093 bonds (distance) P-C4' energy: -23.165 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -5.067 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -114.700106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.700106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.700106 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -47.780 Base-Backbone interact. energy: -0.233 local terms energy: -65.964155 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -17.073 flat angles P-C4'-P energy: -2.811 tors. eta vs tors. theta energy: -3.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -397.668828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.668828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.668828 (E_RNA) where: Base-Base interactions energy: -273.780 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.280 local terms energy: -123.609133 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -36.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -394.239762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.239762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.239762 (E_RNA) where: Base-Base interactions energy: -268.339 where: short stacking energy: -123.067 Base-Backbone interact. energy: -0.880 local terms energy: -125.021585 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -28.609 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -35.382 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: 3 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -363.135843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.135843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.135843 (E_RNA) where: Base-Base interactions energy: -254.299 where: short stacking energy: -105.207 Base-Backbone interact. energy: -0.018 local terms energy: -108.818698 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.612 tors. eta vs tors. theta energy: -29.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -356.909062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.909062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.909062 (E_RNA) where: Base-Base interactions energy: -240.078 where: short stacking energy: -107.650 Base-Backbone interact. energy: -0.612 local terms energy: -116.218589 where: bonds (distance) C4'-P energy: -15.336 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -15.872 tors. eta vs tors. theta energy: -32.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -311.845569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.845569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.845569 (E_RNA) where: Base-Base interactions energy: -212.224 where: short stacking energy: -92.611 Base-Backbone interact. energy: -0.745 local terms energy: -98.875812 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -314.322124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.322124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.322124 (E_RNA) where: Base-Base interactions energy: -221.030 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.408 local terms energy: -92.884484 where: bonds (distance) C4'-P energy: -14.587 bonds (distance) P-C4' energy: -19.024 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -20.545 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: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -145.823008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.823008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.823008 (E_RNA) where: Base-Base interactions energy: -68.876 where: short stacking energy: -43.028 Base-Backbone interact. energy: -0.321 local terms energy: -76.625718 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -15.365 flat angles P-C4'-P energy: -9.416 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -113.023711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.023711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.023711 (E_RNA) where: Base-Base interactions energy: -40.222 where: short stacking energy: -38.244 Base-Backbone interact. energy: -0.509 local terms energy: -72.292656 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.549 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -8.488 tors. eta vs tors. theta energy: -8.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -111.666404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.666404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.666404 (E_RNA) where: Base-Base interactions energy: -30.687 where: short stacking energy: -30.687 Base-Backbone interact. energy: 1.720 local terms energy: -82.698956 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -13.934 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -11.142 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: 6 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -114.831996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.831996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.831996 (E_RNA) where: Base-Base interactions energy: -44.077 where: short stacking energy: -36.847 Base-Backbone interact. energy: 0.575 local terms energy: -71.329722 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -16.454 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -4.749 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: 1, replica: 7 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -393.793130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.793130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.793130 (E_RNA) where: Base-Base interactions energy: -261.714 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.004 local terms energy: -132.074711 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -38.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -384.974501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.974501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.974501 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -117.128 Base-Backbone interact. energy: 0.454 local terms energy: -123.653497 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -19.479 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -35.656 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: 51 Temperature: 1.000000 Total energy: -366.207709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.207709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.207709 (E_RNA) where: Base-Base interactions energy: -251.304 where: short stacking energy: -103.560 Base-Backbone interact. energy: -0.008 local terms energy: -114.895422 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -26.778 flat angles P-C4'-P energy: -17.713 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: 2 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -373.391396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.391396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.391396 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -108.394 Base-Backbone interact. energy: -0.375 local terms energy: -123.716673 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.134 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: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -319.936790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.936790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.936790 (E_RNA) where: Base-Base interactions energy: -219.107 where: short stacking energy: -95.264 Base-Backbone interact. energy: 2.480 local terms energy: -103.309390 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -26.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -312.395545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.395545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.395545 (E_RNA) where: Base-Base interactions energy: -217.958 where: short stacking energy: -90.536 Base-Backbone interact. energy: 0.051 local terms energy: -94.487662 where: bonds (distance) C4'-P energy: -16.435 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.090 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -129.492348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.492348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.492348 (E_RNA) where: Base-Base interactions energy: -45.571 where: short stacking energy: -42.290 Base-Backbone interact. energy: 0.248 local terms energy: -84.169297 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -18.212 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -3.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -120.317515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.317515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.317515 (E_RNA) where: Base-Base interactions energy: -45.405 where: short stacking energy: -44.758 Base-Backbone interact. energy: 1.424 local terms energy: -76.335855 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -0.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -116.584926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.584926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.584926 (E_RNA) where: Base-Base interactions energy: -40.470 where: short stacking energy: -38.745 Base-Backbone interact. energy: -0.737 local terms energy: -75.377290 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -18.304 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -3.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -115.105100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.105100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.105100 (E_RNA) where: Base-Base interactions energy: -48.342 where: short stacking energy: -30.253 Base-Backbone interact. energy: -1.024 local terms energy: -65.738533 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -11.577 flat angles P-C4'-P energy: -9.735 tors. eta vs tors. theta energy: 3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -383.965488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.965488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.965488 (E_RNA) where: Base-Base interactions energy: -253.070 where: short stacking energy: -117.109 Base-Backbone interact. energy: 0.408 local terms energy: -131.303540 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -26.656 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -35.658 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: 52 Temperature: 0.950000 Total energy: -384.039683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.039683 (E_RNA) where: Base-Base interactions energy: -255.558 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.021 local terms energy: -128.461089 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -37.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -356.731656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.731656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.731656 (E_RNA) where: Base-Base interactions energy: -233.139 where: short stacking energy: -105.871 Base-Backbone interact. energy: -0.213 local terms energy: -123.378952 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -31.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -368.839114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.839114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.839114 (E_RNA) where: Base-Base interactions energy: -244.321 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.024 local terms energy: -124.493690 where: bonds (distance) C4'-P energy: -24.401 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -38.185 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: 5 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -308.016551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.016551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.016551 (E_RNA) where: Base-Base interactions energy: -202.761 where: short stacking energy: -86.417 Base-Backbone interact. energy: -0.193 local terms energy: -105.062347 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -320.395413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.395413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.395413 (E_RNA) where: Base-Base interactions energy: -227.273 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.829 local terms energy: -92.293440 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -12.801 flat angles C4'-P-C4' energy: -18.520 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -124.376068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.376068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.376068 (E_RNA) where: Base-Base interactions energy: -50.898 where: short stacking energy: -35.249 Base-Backbone interact. energy: -0.343 local terms energy: -73.135581 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -9.275 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -125.387357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.387357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.387357 (E_RNA) where: Base-Base interactions energy: -61.799 where: short stacking energy: -41.056 Base-Backbone interact. energy: -0.068 local terms energy: -63.520688 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: 2.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -119.272546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.272546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.272546 (E_RNA) where: Base-Base interactions energy: -41.030 where: short stacking energy: -30.217 Base-Backbone interact. energy: -0.313 local terms energy: -77.929450 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -2.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -108.968757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.968757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.968757 (E_RNA) where: Base-Base interactions energy: -39.077 where: short stacking energy: -29.946 Base-Backbone interact. energy: -0.235 local terms energy: -69.657009 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -13.592 flat angles P-C4'-P energy: -11.487 tors. eta vs tors. theta energy: 1.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -388.679849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.679849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.679849 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -120.475 Base-Backbone interact. energy: -0.010 local terms energy: -124.448711 where: bonds (distance) C4'-P energy: -19.733 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -393.422217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.422217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.422217 (E_RNA) where: Base-Base interactions energy: -270.632 where: short stacking energy: -119.555 Base-Backbone interact. energy: -0.151 local terms energy: -122.638553 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -18.536 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: 3, replica: 3 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -347.087551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.087551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.087551 (E_RNA) where: Base-Base interactions energy: -230.555 where: short stacking energy: -97.764 Base-Backbone interact. energy: -0.051 local terms energy: -116.481032 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -30.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -366.841011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.841011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.841011 (E_RNA) where: Base-Base interactions energy: -244.398 where: short stacking energy: -108.300 Base-Backbone interact. energy: 0.431 local terms energy: -122.873701 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -292.587894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.587894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.587894 (E_RNA) where: Base-Base interactions energy: -197.437 where: short stacking energy: -73.437 Base-Backbone interact. energy: -1.109 local terms energy: -94.041836 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -333.995307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.995307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.995307 (E_RNA) where: Base-Base interactions energy: -224.083 where: short stacking energy: -103.744 Base-Backbone interact. energy: -0.051 local terms energy: -109.860837 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -124.402550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.402550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.402550 (E_RNA) where: Base-Base interactions energy: -50.959 where: short stacking energy: -50.959 Base-Backbone interact. energy: -0.169 local terms energy: -73.274632 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -9.359 tors. eta vs tors. theta energy: -10.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -121.732592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.732592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.732592 (E_RNA) where: Base-Base interactions energy: -53.903 where: short stacking energy: -50.613 Base-Backbone interact. energy: -0.418 local terms energy: -67.411561 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -18.455 flat angles P-C4'-P energy: 1.323 tors. eta vs tors. theta energy: -10.625 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: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -124.737100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.737100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.737100 (E_RNA) where: Base-Base interactions energy: -47.473 where: short stacking energy: -27.908 Base-Backbone interact. energy: -0.706 local terms energy: -76.557856 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: 1.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -101.416620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.416620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.416620 (E_RNA) where: Base-Base interactions energy: -33.907 where: short stacking energy: -27.639 Base-Backbone interact. energy: 0.812 local terms energy: -68.321528 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -16.986 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 1.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -380.743266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.743266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.743266 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.043 local terms energy: -122.995307 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -385.955098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.955098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.955098 (E_RNA) where: Base-Base interactions energy: -267.780 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.215 local terms energy: -117.960501 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -23.383 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -367.162376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.162376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.162376 (E_RNA) where: Base-Base interactions energy: -256.029 where: short stacking energy: -114.124 Base-Backbone interact. energy: -0.421 local terms energy: -110.712959 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -17.391 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -31.982 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: 54 Temperature: 1.050000 Total energy: -346.225752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.225752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.225752 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -93.415 Base-Backbone interact. energy: -1.222 local terms energy: -110.198449 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -28.205 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -357.189913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.189913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.189913 (E_RNA) where: Base-Base interactions energy: -249.424 where: short stacking energy: -103.306 Base-Backbone interact. energy: -0.098 local terms energy: -107.668774 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -23.081 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -31.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -277.076649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.076649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.076649 (E_RNA) where: Base-Base interactions energy: -175.477 where: short stacking energy: -76.136 Base-Backbone interact. energy: -0.767 local terms energy: -100.832175 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -18.954 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -22.117 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: 4 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -136.236489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.236489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.236489 (E_RNA) where: Base-Base interactions energy: -52.435 where: short stacking energy: -50.122 Base-Backbone interact. energy: -0.244 local terms energy: -83.558073 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -17.970 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -9.863 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: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -121.065628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.065628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.065628 (E_RNA) where: Base-Base interactions energy: -46.442 where: short stacking energy: -29.574 Base-Backbone interact. energy: -0.749 local terms energy: -73.875070 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -17.738 flat angles P-C4'-P energy: -12.217 tors. eta vs tors. theta energy: 2.275 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: 9, replica: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -119.390815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.390815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.390815 (E_RNA) where: Base-Base interactions energy: -40.877 where: short stacking energy: -31.939 Base-Backbone interact. energy: 0.125 local terms energy: -78.638572 where: bonds (distance) C4'-P energy: -20.731 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -13.886 tors. eta vs tors. theta energy: -2.112 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: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -108.048634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.048634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.048634 (E_RNA) where: Base-Base interactions energy: -43.593 where: short stacking energy: -42.379 Base-Backbone interact. energy: -0.082 local terms energy: -64.374240 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.505 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.112 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -394.212044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.212044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.212044 (E_RNA) where: Base-Base interactions energy: -269.471 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.029 local terms energy: -124.711484 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -386.563428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.563428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.563428 (E_RNA) where: Base-Base interactions energy: -259.217 where: short stacking energy: -123.144 Base-Backbone interact. energy: -0.638 local terms energy: -126.708808 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -39.319 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: 7 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -365.133892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.133892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.133892 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -111.028 Base-Backbone interact. energy: -0.038 local terms energy: -117.411679 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.725 flat angles P-C4'-P energy: -16.771 tors. eta vs tors. theta energy: -31.780 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: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -342.804913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.804913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.804913 (E_RNA) where: Base-Base interactions energy: -237.303 where: short stacking energy: -100.885 Base-Backbone interact. energy: -0.078 local terms energy: -105.423615 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -14.976 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -29.547 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: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -352.543880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.543880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.543880 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.135 local terms energy: -108.502192 where: bonds (distance) C4'-P energy: -13.961 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -306.017856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.017856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.017856 (E_RNA) where: Base-Base interactions energy: -204.527 where: short stacking energy: -81.456 Base-Backbone interact. energy: -1.208 local terms energy: -100.283529 where: bonds (distance) C4'-P energy: -15.484 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -24.158 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: 4 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -129.828197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.828197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.828197 (E_RNA) where: Base-Base interactions energy: -48.885 where: short stacking energy: -45.042 Base-Backbone interact. energy: -0.245 local terms energy: -80.697686 where: bonds (distance) C4'-P energy: -18.184 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -4.421 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: 8, replica: 6 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -124.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.492315 (E_RNA) where: Base-Base interactions energy: -44.073 where: short stacking energy: -31.506 Base-Backbone interact. energy: -0.469 local terms energy: -79.950282 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -14.970 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -1.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -125.110559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.110559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.110559 (E_RNA) where: Base-Base interactions energy: -54.272 where: short stacking energy: -30.601 Base-Backbone interact. energy: -0.415 local terms energy: -70.423667 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 3.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -112.229882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.229882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.229882 (E_RNA) where: Base-Base interactions energy: -38.698 where: short stacking energy: -33.421 Base-Backbone interact. energy: -0.981 local terms energy: -72.550649 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -16.950 flat angles C4'-P-C4' energy: -13.177 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -5.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -399.944780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.944780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.944780 (E_RNA) where: Base-Base interactions energy: -266.938 where: short stacking energy: -121.862 Base-Backbone interact. energy: -1.774 local terms energy: -131.232552 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -390.697315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.697315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.697315 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -121.713 Base-Backbone interact. energy: -0.298 local terms energy: -123.114900 where: bonds (distance) C4'-P energy: -18.613 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.777 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -36.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -378.418855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.418855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.418855 (E_RNA) where: Base-Base interactions energy: -255.776 where: short stacking energy: -119.338 Base-Backbone interact. energy: -0.947 local terms energy: -121.695858 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -35.010 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: 4, replica: 3 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -332.249077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.249077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.249077 (E_RNA) where: Base-Base interactions energy: -222.907 where: short stacking energy: -93.306 Base-Backbone interact. energy: 0.205 local terms energy: -109.546972 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -27.099 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: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -353.180417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.180417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.180417 (E_RNA) where: Base-Base interactions energy: -243.470 where: short stacking energy: -107.462 Base-Backbone interact. energy: -0.002 local terms energy: -109.708613 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -15.246 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -32.580 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: 56 Temperature: 1.150000 Total energy: -297.888094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.888094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.888094 (E_RNA) where: Base-Base interactions energy: -200.212 where: short stacking energy: -88.937 Base-Backbone interact. energy: -0.607 local terms energy: -97.069451 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -132.020978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.020978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.020978 (E_RNA) where: Base-Base interactions energy: -49.861 where: short stacking energy: -37.815 Base-Backbone interact. energy: -0.229 local terms energy: -81.930977 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -16.704 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -6.389 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: 8, replica: 6 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -115.208907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.208907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.208907 (E_RNA) where: Base-Base interactions energy: -43.116 where: short stacking energy: -31.149 Base-Backbone interact. energy: 0.408 local terms energy: -72.501157 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: 6.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -121.757904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.757904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.757904 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -34.190 Base-Backbone interact. energy: -0.022 local terms energy: -77.634257 where: bonds (distance) C4'-P energy: -15.951 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -7.398 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -110.611682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.611682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.611682 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -39.037 Base-Backbone interact. energy: -0.690 local terms energy: -69.873972 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -20.533 flat angles P-C4'-P energy: -6.186 tors. eta vs tors. theta energy: -3.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -392.974209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974209 (E_RNA) where: Base-Base interactions energy: -269.183 where: short stacking energy: -115.619 Base-Backbone interact. energy: -0.005 local terms energy: -123.785993 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -389.664196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.664196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.664196 (E_RNA) where: Base-Base interactions energy: -262.373 where: short stacking energy: -123.231 Base-Backbone interact. energy: -0.538 local terms energy: -126.752745 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -377.008397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.008397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.008397 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.006 local terms energy: -122.746957 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -18.651 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -21.209 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -363.656373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.656373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.656373 (E_RNA) where: Base-Base interactions energy: -246.005 where: short stacking energy: -91.897 Base-Backbone interact. energy: -0.368 local terms energy: -117.283712 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -30.937 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: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -325.110044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.110044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.110044 (E_RNA) where: Base-Base interactions energy: -211.792 where: short stacking energy: -82.822 Base-Backbone interact. energy: -0.098 local terms energy: -113.219669 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -14.274 tors. eta vs tors. theta energy: -29.482 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -291.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.570928 (E_RNA) where: Base-Base interactions energy: -196.161 where: short stacking energy: -81.736 Base-Backbone interact. energy: -0.248 local terms energy: -95.162469 where: bonds (distance) C4'-P energy: -12.047 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -128.147802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.147802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.147802 (E_RNA) where: Base-Base interactions energy: -51.602 where: short stacking energy: -31.720 Base-Backbone interact. energy: -0.871 local terms energy: -75.675133 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -13.137 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: 8, replica: 1 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -117.071137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.071137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.071137 (E_RNA) where: Base-Base interactions energy: -36.665 where: short stacking energy: -33.278 Base-Backbone interact. energy: -0.978 local terms energy: -79.428399 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -21.571 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -13.549 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: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -116.885961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.885961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.885961 (E_RNA) where: Base-Base interactions energy: -41.355 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.298 local terms energy: -75.233154 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -6.713 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: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -108.208131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208131 (E_RNA) where: Base-Base interactions energy: -38.193 where: short stacking energy: -28.519 Base-Backbone interact. energy: -1.062 local terms energy: -68.952653 where: bonds (distance) C4'-P energy: -11.144 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -16.767 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -389.100780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.100780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.100780 (E_RNA) where: Base-Base interactions energy: -271.972 where: short stacking energy: -118.353 Base-Backbone interact. energy: -0.791 local terms energy: -116.337596 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -33.776 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -405.286675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.286675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.286675 (E_RNA) where: Base-Base interactions energy: -276.749 where: short stacking energy: -125.842 Base-Backbone interact. energy: -0.019 local terms energy: -128.518735 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -25.777 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -378.491062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.491062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.491062 (E_RNA) where: Base-Base interactions energy: -259.303 where: short stacking energy: -118.748 Base-Backbone interact. energy: -0.007 local terms energy: -119.181391 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -373.223591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.223591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.223591 (E_RNA) where: Base-Base interactions energy: -259.668 where: short stacking energy: -112.537 Base-Backbone interact. energy: -0.098 local terms energy: -113.457094 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -11.519 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -323.045855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.045855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.045855 (E_RNA) where: Base-Base interactions energy: -220.770 where: short stacking energy: -90.444 Base-Backbone interact. energy: -1.325 local terms energy: -100.950843 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -26.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -330.979478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.979478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.979478 (E_RNA) where: Base-Base interactions energy: -220.920 where: short stacking energy: -105.409 Base-Backbone interact. energy: -0.122 local terms energy: -109.937382 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -21.157 flat angles P-C4'-P energy: -14.058 tors. eta vs tors. theta energy: -32.275 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: 1 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -157.734916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.734916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.734916 (E_RNA) where: Base-Base interactions energy: -70.369 where: short stacking energy: -56.772 Base-Backbone interact. energy: -0.231 local terms energy: -87.134700 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -17.912 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -9.995 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: 58 Temperature: 1.250000 Total energy: -115.571751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.571751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.571751 (E_RNA) where: Base-Base interactions energy: -40.510 where: short stacking energy: -30.905 Base-Backbone interact. energy: -0.893 local terms energy: -74.169073 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -2.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -108.489502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.489502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.489502 (E_RNA) where: Base-Base interactions energy: -42.440 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.007 local terms energy: -66.043020 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -13.846 flat angles C4'-P-C4' energy: -14.345 flat angles P-C4'-P energy: -15.866 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: 9 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -104.119281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.119281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.119281 (E_RNA) where: Base-Base interactions energy: -45.809 where: short stacking energy: -40.953 Base-Backbone interact. energy: -0.350 local terms energy: -57.960263 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -12.326 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 1.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -391.426194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.426194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.426194 (E_RNA) where: Base-Base interactions energy: -267.055 where: short stacking energy: -122.937 Base-Backbone interact. energy: 0.106 local terms energy: -124.476813 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -379.316315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.316315 (E_RNA) where: Base-Base interactions energy: -264.798 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.123 local terms energy: -114.395827 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.386 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -381.230814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.230814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.230814 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.104 local terms energy: -118.429596 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -37.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -371.404497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.404497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.404497 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -110.867 Base-Backbone interact. energy: -0.201 local terms energy: -125.891816 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -26.730 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -39.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -329.240741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.240741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.240741 (E_RNA) where: Base-Base interactions energy: -234.847 where: short stacking energy: -94.470 Base-Backbone interact. energy: -0.034 local terms energy: -94.359239 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -19.175 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -25.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -288.626665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.626665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.626665 (E_RNA) where: Base-Base interactions energy: -201.867 where: short stacking energy: -80.079 Base-Backbone interact. energy: -0.311 local terms energy: -86.448852 where: bonds (distance) C4'-P energy: -16.955 bonds (distance) P-C4' energy: -15.850 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -17.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -132.297304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.297304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.297304 (E_RNA) where: Base-Base interactions energy: -51.051 where: short stacking energy: -43.508 Base-Backbone interact. energy: 0.409 local terms energy: -81.654635 where: bonds (distance) C4'-P energy: -18.214 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.378 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: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -115.181013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.181013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.181013 (E_RNA) where: Base-Base interactions energy: -32.312 where: short stacking energy: -29.792 Base-Backbone interact. energy: -0.146 local terms energy: -82.722832 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -5.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -122.199658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.199658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.199658 (E_RNA) where: Base-Base interactions energy: -39.643 where: short stacking energy: -35.418 Base-Backbone interact. energy: -0.154 local terms energy: -82.402324 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -18.925 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -2.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -111.281873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281873 (E_RNA) where: Base-Base interactions energy: -44.371 where: short stacking energy: -33.743 Base-Backbone interact. energy: 0.053 local terms energy: -66.963998 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -20.435 flat angles P-C4'-P energy: 0.486 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -391.893841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.893841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.893841 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -125.642 Base-Backbone interact. energy: -1.140 local terms energy: -122.952856 where: bonds (distance) C4'-P energy: -14.075 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -37.221 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -381.605187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.605187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.605187 (E_RNA) where: Base-Base interactions energy: -256.130 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.103 local terms energy: -125.372205 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -36.875 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: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -377.086558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086558 (E_RNA) where: Base-Base interactions energy: -250.691 where: short stacking energy: -115.984 Base-Backbone interact. energy: -0.013 local terms energy: -126.383018 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -34.076 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: 4, replica: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -374.166484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.166484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.166484 (E_RNA) where: Base-Base interactions energy: -260.728 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.594 local terms energy: -112.844264 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -20.989 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -19.399 tors. eta vs tors. theta energy: -35.275 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: 3 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -343.195686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.195686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.195686 (E_RNA) where: Base-Base interactions energy: -234.697 where: short stacking energy: -95.204 Base-Backbone interact. energy: -0.342 local terms energy: -108.156815 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -20.767 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -28.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -274.707482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.707482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.707482 (E_RNA) where: Base-Base interactions energy: -186.631 where: short stacking energy: -79.383 Base-Backbone interact. energy: -0.521 local terms energy: -87.556326 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.313 flat angles C4'-P-C4' energy: -20.070 flat angles P-C4'-P energy: -5.801 tors. eta vs tors. theta energy: -15.274 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -146.186001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.186001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.186001 (E_RNA) where: Base-Base interactions energy: -59.663 where: short stacking energy: -50.394 Base-Backbone interact. energy: -0.965 local terms energy: -85.557349 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -10.849 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: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -135.648752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.648752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.648752 (E_RNA) where: Base-Base interactions energy: -51.552 where: short stacking energy: -28.074 Base-Backbone interact. energy: -0.513 local terms energy: -83.584266 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -17.710 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -4.889 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: 9 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -108.838038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.838038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.838038 (E_RNA) where: Base-Base interactions energy: -41.518 where: short stacking energy: -40.255 Base-Backbone interact. energy: 2.141 local terms energy: -69.461692 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -20.803 flat angles C4'-P-C4' energy: -15.175 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -2.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -105.779526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.779526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.779526 (E_RNA) where: Base-Base interactions energy: -35.217 where: short stacking energy: -26.144 Base-Backbone interact. energy: -0.469 local terms energy: -70.093034 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -15.092 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -0.194 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: 8 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -394.380315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.380315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.380315 (E_RNA) where: Base-Base interactions energy: -266.267 where: short stacking energy: -129.813 Base-Backbone interact. energy: -0.039 local terms energy: -128.074461 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -20.972 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.138315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.138315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.138315 (E_RNA) where: Base-Base interactions energy: -261.954 where: short stacking energy: -120.485 Base-Backbone interact. energy: -0.487 local terms energy: -121.697807 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -37.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -382.694620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694620 (E_RNA) where: Base-Base interactions energy: -261.751 where: short stacking energy: -116.980 Base-Backbone interact. energy: -0.910 local terms energy: -120.033753 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -16.698 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -381.575268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.575268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.575268 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -117.423 Base-Backbone interact. energy: -0.080 local terms energy: -125.429862 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -333.637121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.637121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.637121 (E_RNA) where: Base-Base interactions energy: -223.214 where: short stacking energy: -101.703 Base-Backbone interact. energy: -0.606 local terms energy: -109.816957 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -26.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -276.067559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.067559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.067559 (E_RNA) where: Base-Base interactions energy: -190.258 where: short stacking energy: -76.317 Base-Backbone interact. energy: -0.345 local terms energy: -85.465084 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -13.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -133.147543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.147543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.147543 (E_RNA) where: Base-Base interactions energy: -47.404 where: short stacking energy: -47.404 Base-Backbone interact. energy: -0.100 local terms energy: -85.644056 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -21.288 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: -13.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -122.075687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.075687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.075687 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -41.281 Base-Backbone interact. energy: -0.231 local terms energy: -77.698476 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -15.666 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -4.278 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: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -142.783000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.783000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.783000 (E_RNA) where: Base-Base interactions energy: -57.055 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.098 local terms energy: -85.629825 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -8.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -105.686807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.686807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.686807 (E_RNA) where: Base-Base interactions energy: -41.706 where: short stacking energy: -28.162 Base-Backbone interact. energy: -0.159 local terms energy: -63.822148 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -14.199 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 0.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -396.840274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.840274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.840274 (E_RNA) where: Base-Base interactions energy: -269.582 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.609 local terms energy: -126.649882 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -39.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -389.975735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.975735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.975735 (E_RNA) where: Base-Base interactions energy: -258.265 where: short stacking energy: -120.930 Base-Backbone interact. energy: 0.373 local terms energy: -132.083544 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -19.941 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: 3, replica: 2 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -375.247064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.247064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.247064 (E_RNA) where: Base-Base interactions energy: -254.978 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.002 local terms energy: -120.266538 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: -36.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -368.422153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.422153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.422153 (E_RNA) where: Base-Base interactions energy: -251.933 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.661 local terms energy: -115.828537 where: bonds (distance) C4'-P energy: -19.159 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -301.187979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.187979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.187979 (E_RNA) where: Base-Base interactions energy: -199.967 where: short stacking energy: -93.781 Base-Backbone interact. energy: -1.081 local terms energy: -100.139696 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -21.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -326.507281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.507281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.507281 (E_RNA) where: Base-Base interactions energy: -220.361 where: short stacking energy: -93.688 Base-Backbone interact. energy: -0.372 local terms energy: -105.774629 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.020 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -28.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -132.558310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.558310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.558310 (E_RNA) where: Base-Base interactions energy: -58.538 where: short stacking energy: -25.181 Base-Backbone interact. energy: 1.544 local terms energy: -75.563798 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -14.725 tors. eta vs tors. theta energy: -0.565 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: 9 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -131.277312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.277312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.277312 (E_RNA) where: Base-Base interactions energy: -51.182 where: short stacking energy: -45.923 Base-Backbone interact. energy: 0.072 local terms energy: -80.167518 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -17.049 flat angles P-C4'-P energy: -11.484 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: 9, replica: 4 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -108.717466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717466 (E_RNA) where: Base-Base interactions energy: -44.582 where: short stacking energy: -29.717 Base-Backbone interact. energy: 1.791 local terms energy: -65.926927 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -14.696 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -118.555281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.555281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.555281 (E_RNA) where: Base-Base interactions energy: -35.162 where: short stacking energy: -31.028 Base-Backbone interact. energy: 1.377 local terms energy: -84.770179 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -18.819 flat angles P-C4'-P energy: -16.002 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: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -397.809561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.809561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.809561 (E_RNA) where: Base-Base interactions energy: -274.981 where: short stacking energy: -127.967 Base-Backbone interact. energy: -0.008 local terms energy: -122.819937 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.258 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: 2, replica: 2 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -373.360736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.360736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.360736 (E_RNA) where: Base-Base interactions energy: -252.808 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.016 local terms energy: -120.536404 where: bonds (distance) C4'-P energy: -18.591 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -36.449 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: 8 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -377.394758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.394758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.394758 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -114.518 Base-Backbone interact. energy: -0.954 local terms energy: -117.513482 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -15.454 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -35.047 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: 63 Temperature: 1.050000 Total energy: -366.145102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.145102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.145102 (E_RNA) where: Base-Base interactions energy: -250.896 where: short stacking energy: -106.870 Base-Backbone interact. energy: 0.694 local terms energy: -115.943085 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -30.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -313.670211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.670211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.670211 (E_RNA) where: Base-Base interactions energy: -218.698 where: short stacking energy: -92.917 Base-Backbone interact. energy: -0.534 local terms energy: -94.438155 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -17.080 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -22.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -299.733486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.733486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.733486 (E_RNA) where: Base-Base interactions energy: -205.592 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.303 local terms energy: -93.837951 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -13.384 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -151.545703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.545703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.545703 (E_RNA) where: Base-Base interactions energy: -82.650 where: short stacking energy: -39.023 Base-Backbone interact. energy: -0.489 local terms energy: -68.406880 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -18.381 flat angles P-C4'-P energy: -8.206 tors. eta vs tors. theta energy: -0.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -120.540610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.540610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.540610 (E_RNA) where: Base-Base interactions energy: -37.410 where: short stacking energy: -37.082 Base-Backbone interact. energy: -0.493 local terms energy: -82.637234 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -26.448 flat angles C4'-P-C4' energy: -12.653 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -7.415 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: 9, replica: 4 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -122.756215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.756215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.756215 (E_RNA) where: Base-Base interactions energy: -58.700 where: short stacking energy: -53.819 Base-Backbone interact. energy: -0.195 local terms energy: -63.860550 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -18.146 flat angles C4'-P-C4' energy: -15.630 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -5.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -109.704372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.704372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.704372 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -32.999 Base-Backbone interact. energy: 5.394 local terms energy: -79.630033 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -17.252 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -1.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -398.594184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.594184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.594184 (E_RNA) where: Base-Base interactions energy: -271.537 where: short stacking energy: -127.192 Base-Backbone interact. energy: 0.270 local terms energy: -127.326791 where: bonds (distance) C4'-P energy: -17.448 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -18.734 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: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -379.470907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.470907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.470907 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -113.732 Base-Backbone interact. energy: -0.031 local terms energy: -124.306062 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -34.520 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: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -380.006165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.006165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.006165 (E_RNA) where: Base-Base interactions energy: -256.897 where: short stacking energy: -116.516 Base-Backbone interact. energy: -0.001 local terms energy: -123.108148 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.962 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -37.329 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: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -365.992706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.992706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.992706 (E_RNA) where: Base-Base interactions energy: -244.289 where: short stacking energy: -110.960 Base-Backbone interact. energy: -0.018 local terms energy: -121.685482 where: bonds (distance) C4'-P energy: -18.436 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -36.010 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -311.785693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.785693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.785693 (E_RNA) where: Base-Base interactions energy: -205.833 where: short stacking energy: -86.867 Base-Backbone interact. energy: -0.645 local terms energy: -105.307651 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -24.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -309.319865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.319865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.319865 (E_RNA) where: Base-Base interactions energy: -214.753 where: short stacking energy: -92.539 Base-Backbone interact. energy: 0.216 local terms energy: -94.783595 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -22.355 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: 1 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -133.565636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.565636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.565636 (E_RNA) where: Base-Base interactions energy: -56.525 where: short stacking energy: -54.391 Base-Backbone interact. energy: -0.120 local terms energy: -76.920038 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -16.586 flat angles P-C4'-P energy: -5.427 tors. eta vs tors. theta energy: -8.972 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -175.593066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.593066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.593066 (E_RNA) where: Base-Base interactions energy: -99.827 where: short stacking energy: -49.333 Base-Backbone interact. energy: 0.958 local terms energy: -76.724583 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -16.026 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -2.513 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: 9, replica: 4 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -113.890046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.890046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.890046 (E_RNA) where: Base-Base interactions energy: -44.982 where: short stacking energy: -33.427 Base-Backbone interact. energy: -0.472 local terms energy: -68.435496 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -12.930 flat angles P-C4'-P energy: -8.758 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -113.995174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.995174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.995174 (E_RNA) where: Base-Base interactions energy: -38.243 where: short stacking energy: -33.152 Base-Backbone interact. energy: -0.085 local terms energy: -75.666943 where: bonds (distance) C4'-P energy: -19.696 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -18.290 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -8.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -395.535692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.535692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.535692 (E_RNA) where: Base-Base interactions energy: -278.679 where: short stacking energy: -122.088 Base-Backbone interact. energy: -0.004 local terms energy: -116.852936 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -33.750 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: 65 Temperature: 0.950000 Total energy: -380.781796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.781796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.781796 (E_RNA) where: Base-Base interactions energy: -258.271 where: short stacking energy: -113.331 Base-Backbone interact. energy: -0.024 local terms energy: -122.487262 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -16.461 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -36.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -377.692258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.692258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.692258 (E_RNA) where: Base-Base interactions energy: -259.675 where: short stacking energy: -113.819 Base-Backbone interact. energy: -0.015 local terms energy: -118.002999 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -14.573 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -375.481722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.481722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.481722 (E_RNA) where: Base-Base interactions energy: -248.553 where: short stacking energy: -116.867 Base-Backbone interact. energy: -0.011 local terms energy: -126.917447 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -24.261 flat angles P-C4'-P energy: -19.810 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: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -308.970905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.970905 (E_RNA) where: Base-Base interactions energy: -198.311 where: short stacking energy: -80.338 Base-Backbone interact. energy: -0.572 local terms energy: -110.087671 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -11.355 tors. eta vs tors. theta energy: -22.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -302.069338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.069338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.069338 (E_RNA) where: Base-Base interactions energy: -208.252 where: short stacking energy: -88.743 Base-Backbone interact. energy: -0.905 local terms energy: -92.911712 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -15.933 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -7.767 tors. eta vs tors. theta energy: -23.279 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: 7, replica: 1 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -142.692855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.692855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.692855 (E_RNA) where: Base-Base interactions energy: -71.698 where: short stacking energy: -50.600 Base-Backbone interact. energy: 0.618 local terms energy: -71.613665 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.644 tors. eta vs tors. theta energy: -3.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -174.234160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.234160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.234160 (E_RNA) where: Base-Base interactions energy: -86.001 where: short stacking energy: -53.696 Base-Backbone interact. energy: -0.185 local terms energy: -88.048386 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -18.795 flat angles P-C4'-P energy: -16.657 tors. eta vs tors. theta energy: -9.098 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: 9, replica: 4 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -103.097047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.097047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.097047 (E_RNA) where: Base-Base interactions energy: -39.108 where: short stacking energy: -35.757 Base-Backbone interact. energy: 1.002 local terms energy: -64.991328 where: bonds (distance) C4'-P energy: -17.374 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -11.261 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 2.604 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -119.107808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.107808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.107808 (E_RNA) where: Base-Base interactions energy: -37.315 where: short stacking energy: -36.032 Base-Backbone interact. energy: 0.278 local terms energy: -82.071369 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -4.544 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: 66 Temperature: 0.900000 Total energy: -388.972202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.972202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.972202 (E_RNA) where: Base-Base interactions energy: -257.079 where: short stacking energy: -115.144 Base-Backbone interact. energy: -0.873 local terms energy: -131.020112 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -28.784 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -35.640 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: 66 Temperature: 0.950000 Total energy: -392.230793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.230793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.230793 (E_RNA) where: Base-Base interactions energy: -259.913 where: short stacking energy: -118.464 Base-Backbone interact. energy: -0.218 local terms energy: -132.099786 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.376 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: 3, replica: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -381.603062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603062 (E_RNA) where: Base-Base interactions energy: -260.469 where: short stacking energy: -109.974 Base-Backbone interact. energy: -3.442 local terms energy: -117.691565 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -18.987 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -365.629234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.629234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.629234 (E_RNA) where: Base-Base interactions energy: -241.231 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.090 local terms energy: -124.308636 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -34.370 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: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -313.666662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.666662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.666662 (E_RNA) where: Base-Base interactions energy: -214.330 where: short stacking energy: -85.796 Base-Backbone interact. energy: -0.168 local terms energy: -99.169019 where: bonds (distance) C4'-P energy: -14.217 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -21.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -312.054800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.054800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.054800 (E_RNA) where: Base-Base interactions energy: -212.041 where: short stacking energy: -85.277 Base-Backbone interact. energy: -1.131 local terms energy: -98.882366 where: bonds (distance) C4'-P energy: -16.634 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -18.223 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -25.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -148.675206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.675206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.675206 (E_RNA) where: Base-Base interactions energy: -85.458 where: short stacking energy: -41.404 Base-Backbone interact. energy: -2.267 local terms energy: -60.949394 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -9.155 flat angles P-C4'-P energy: -10.432 tors. eta vs tors. theta energy: -0.909 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: 66 Temperature: 1.250000 Total energy: -130.538610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.538610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.538610 (E_RNA) where: Base-Base interactions energy: -55.241 where: short stacking energy: -49.070 Base-Backbone interact. energy: -0.596 local terms energy: -74.700847 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -4.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -123.228561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.228561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.228561 (E_RNA) where: Base-Base interactions energy: -51.026 where: short stacking energy: -45.027 Base-Backbone interact. energy: 1.674 local terms energy: -73.876774 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -16.330 flat angles P-C4'-P energy: -10.460 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: 10, replica: 4 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -105.396861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.396861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.396861 (E_RNA) where: Base-Base interactions energy: -43.694 where: short stacking energy: -38.677 Base-Backbone interact. energy: -0.362 local terms energy: -61.341166 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -11.916 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -392.782798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.782798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.782798 (E_RNA) where: Base-Base interactions energy: -270.202 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.000 local terms energy: -122.580122 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -37.714 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: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -386.427824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.427824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.427824 (E_RNA) where: Base-Base interactions energy: -263.163 where: short stacking energy: -115.800 Base-Backbone interact. energy: -0.603 local terms energy: -122.662065 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -35.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -378.693356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.693356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.693356 (E_RNA) where: Base-Base interactions energy: -250.862 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.012 local terms energy: -127.819185 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -28.802 flat angles P-C4'-P energy: -20.285 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: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -306.407272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.407272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.407272 (E_RNA) where: Base-Base interactions energy: -199.256 where: short stacking energy: -78.070 Base-Backbone interact. energy: -0.027 local terms energy: -107.124744 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -21.725 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: 2 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -356.870275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.870275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.870275 (E_RNA) where: Base-Base interactions energy: -239.768 where: short stacking energy: -109.661 Base-Backbone interact. energy: 0.384 local terms energy: -117.486539 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -35.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -317.887822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.887822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.887822 (E_RNA) where: Base-Base interactions energy: -217.543 where: short stacking energy: -87.592 Base-Backbone interact. energy: -0.291 local terms energy: -100.054220 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -17.659 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.298 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: 7, replica: 9 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -137.107173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.107173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.107173 (E_RNA) where: Base-Base interactions energy: -61.121 where: short stacking energy: -43.618 Base-Backbone interact. energy: 0.579 local terms energy: -76.565339 where: bonds (distance) C4'-P energy: -17.245 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -19.702 flat angles P-C4'-P energy: -12.001 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -114.338045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.338045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.338045 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -27.150 Base-Backbone interact. energy: -0.326 local terms energy: -75.310294 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -13.475 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: 9, replica: 1 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -110.233621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.233621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.233621 (E_RNA) where: Base-Base interactions energy: -34.402 where: short stacking energy: -34.402 Base-Backbone interact. energy: -0.183 local terms energy: -75.649264 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -16.152 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -6.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -135.360125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.360125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.360125 (E_RNA) where: Base-Base interactions energy: -63.592 where: short stacking energy: -59.322 Base-Backbone interact. energy: -0.066 local terms energy: -71.701793 where: bonds (distance) C4'-P energy: -11.114 bonds (distance) P-C4' energy: -19.783 flat angles C4'-P-C4' energy: -15.214 flat angles P-C4'-P energy: -14.670 tors. eta vs tors. theta energy: -10.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -397.861044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.861044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.861044 (E_RNA) where: Base-Base interactions energy: -270.513 where: short stacking energy: -120.473 Base-Backbone interact. energy: -1.042 local terms energy: -126.306466 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -19.100 tors. eta vs tors. theta energy: -36.429 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: 68 Temperature: 0.950000 Total energy: -382.833897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.833897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.833897 (E_RNA) where: Base-Base interactions energy: -257.016 where: short stacking energy: -124.071 Base-Backbone interact. energy: -0.045 local terms energy: -125.772730 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -39.409 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: 68 Temperature: 1.000000 Total energy: -379.650812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.650812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.650812 (E_RNA) where: Base-Base interactions energy: -251.908 where: short stacking energy: -119.622 Base-Backbone interact. energy: -0.615 local terms energy: -127.127665 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -36.606 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: 4, replica: 5 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -306.022293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.022293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.022293 (E_RNA) where: Base-Base interactions energy: -200.755 where: short stacking energy: -84.499 Base-Backbone interact. energy: -0.106 local terms energy: -105.161645 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -25.134 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -22.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -315.700019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.700019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.700019 (E_RNA) where: Base-Base interactions energy: -205.098 where: short stacking energy: -93.359 Base-Backbone interact. energy: -0.098 local terms energy: -110.503655 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -21.270 flat angles C4'-P-C4' energy: -21.923 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -32.307 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: 6, replica: 2 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -352.709376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.709376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.709376 (E_RNA) where: Base-Base interactions energy: -242.729 where: short stacking energy: -100.188 Base-Backbone interact. energy: -0.012 local terms energy: -109.968300 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -15.912 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -121.734562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.734562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.734562 (E_RNA) where: Base-Base interactions energy: -52.338 where: short stacking energy: -36.521 Base-Backbone interact. energy: -1.471 local terms energy: -67.925707 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -10.905 flat angles P-C4'-P energy: -11.343 tors. eta vs tors. theta energy: -0.829 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: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -119.547525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.547525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.547525 (E_RNA) where: Base-Base interactions energy: -47.776 where: short stacking energy: -33.441 Base-Backbone interact. energy: -0.479 local terms energy: -71.291592 where: bonds (distance) C4'-P energy: -18.016 bonds (distance) P-C4' energy: -18.571 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -3.808 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: 4 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -125.041278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.041278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.041278 (E_RNA) where: Base-Base interactions energy: -48.705 where: short stacking energy: -44.735 Base-Backbone interact. energy: -0.752 local terms energy: -75.584503 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -15.283 flat angles P-C4'-P energy: -13.626 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -100.131711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.131711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.131711 (E_RNA) where: Base-Base interactions energy: -26.488 where: short stacking energy: -26.257 Base-Backbone interact. energy: -0.535 local terms energy: -73.108557 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -4.309 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: 8 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -395.089354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.089354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.089354 (E_RNA) where: Base-Base interactions energy: -265.226 where: short stacking energy: -122.224 Base-Backbone interact. energy: -0.037 local terms energy: -129.827223 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -39.213 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -385.305630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.305630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.305630 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -115.526 Base-Backbone interact. energy: -0.652 local terms energy: -123.896924 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -24.918 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -38.292 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: 7 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -366.085549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.085549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.085549 (E_RNA) where: Base-Base interactions energy: -244.302 where: short stacking energy: -107.830 Base-Backbone interact. energy: -0.001 local terms energy: -121.782151 where: bonds (distance) C4'-P energy: -18.994 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -35.893 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: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -333.286551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.286551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.286551 (E_RNA) where: Base-Base interactions energy: -228.068 where: short stacking energy: -91.218 Base-Backbone interact. energy: -0.549 local terms energy: -104.669343 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -11.031 tors. eta vs tors. theta energy: -24.697 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: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -310.250208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250208 (E_RNA) where: Base-Base interactions energy: -207.955 where: short stacking energy: -90.493 Base-Backbone interact. energy: -0.639 local terms energy: -101.656248 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -13.809 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -27.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -340.811310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.811310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.811310 (E_RNA) where: Base-Base interactions energy: -230.761 where: short stacking energy: -98.754 Base-Backbone interact. energy: -0.044 local terms energy: -110.006579 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -29.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -142.080156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.080156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.080156 (E_RNA) where: Base-Base interactions energy: -68.829 where: short stacking energy: -26.206 Base-Backbone interact. energy: -3.111 local terms energy: -70.140084 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -12.196 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -2.076 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: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -122.214055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.214055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.214055 (E_RNA) where: Base-Base interactions energy: -47.170 where: short stacking energy: -37.794 Base-Backbone interact. energy: -1.002 local terms energy: -74.042203 where: bonds (distance) C4'-P energy: -13.661 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -6.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -117.672816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.672816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.672816 (E_RNA) where: Base-Base interactions energy: -49.456 where: short stacking energy: -41.636 Base-Backbone interact. energy: 0.731 local terms energy: -68.947431 where: bonds (distance) C4'-P energy: -11.916 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -18.611 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -5.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -105.160843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.160843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.160843 (E_RNA) where: Base-Base interactions energy: -30.123 where: short stacking energy: -30.123 Base-Backbone interact. energy: 0.138 local terms energy: -75.175584 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: 0.123 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -387.949383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.949383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.949383 (E_RNA) where: Base-Base interactions energy: -267.894 where: short stacking energy: -121.778 Base-Backbone interact. energy: -0.002 local terms energy: -120.054081 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -23.947 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: -36.895 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: 70 Temperature: 0.950000 Total energy: -386.422483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422483 (E_RNA) where: Base-Base interactions energy: -263.275 where: short stacking energy: -120.315 Base-Backbone interact. energy: -0.001 local terms energy: -123.147040 where: bonds (distance) C4'-P energy: -25.064 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -375.511098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.511098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.511098 (E_RNA) where: Base-Base interactions energy: -248.078 where: short stacking energy: -116.227 Base-Backbone interact. energy: -0.825 local terms energy: -126.608261 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.311 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: 3 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -341.989585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.989585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.989585 (E_RNA) where: Base-Base interactions energy: -235.794 where: short stacking energy: -101.073 Base-Backbone interact. energy: -0.110 local terms energy: -106.084990 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -13.589 flat angles C4'-P-C4' energy: -21.889 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -371.199808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.199808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.199808 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -114.714 Base-Backbone interact. energy: -0.037 local terms energy: -115.104699 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -33.856 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: 70 Temperature: 1.150000 Total energy: -287.516981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.516981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.516981 (E_RNA) where: Base-Base interactions energy: -191.456 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.562 local terms energy: -95.499079 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -16.432 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -18.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -137.429032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.429032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.429032 (E_RNA) where: Base-Base interactions energy: -53.777 where: short stacking energy: -43.075 Base-Backbone interact. energy: -0.239 local terms energy: -83.412398 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -4.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -125.646826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.646826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.646826 (E_RNA) where: Base-Base interactions energy: -44.454 where: short stacking energy: -45.054 Base-Backbone interact. energy: -0.045 local terms energy: -81.147875 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -19.869 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -5.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -121.713417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.713417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.713417 (E_RNA) where: Base-Base interactions energy: -53.415 where: short stacking energy: -44.929 Base-Backbone interact. energy: -0.198 local terms energy: -68.100954 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -14.809 flat angles P-C4'-P energy: -5.757 tors. eta vs tors. theta energy: -4.918 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: 9 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -104.072339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.072339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.072339 (E_RNA) where: Base-Base interactions energy: -27.921 where: short stacking energy: -27.438 Base-Backbone interact. energy: -0.084 local terms energy: -76.067483 where: bonds (distance) C4'-P energy: -16.392 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -18.402 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -6.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -389.007619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.007619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.007619 (E_RNA) where: Base-Base interactions energy: -261.752 where: short stacking energy: -111.550 Base-Backbone interact. energy: -0.827 local terms energy: -126.429157 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.365 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -387.003800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.003800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.003800 (E_RNA) where: Base-Base interactions energy: -268.398 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.439 local terms energy: -118.166218 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -371.300062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.300062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.300062 (E_RNA) where: Base-Base interactions energy: -252.435 where: short stacking energy: -112.861 Base-Backbone interact. energy: -0.002 local terms energy: -118.863382 where: bonds (distance) C4'-P energy: -20.696 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -360.429201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.429201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.429201 (E_RNA) where: Base-Base interactions energy: -238.068 where: short stacking energy: -112.484 Base-Backbone interact. energy: -0.242 local terms energy: -122.119341 where: bonds (distance) C4'-P energy: -21.662 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -20.858 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -331.748706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.748706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.748706 (E_RNA) where: Base-Base interactions energy: -223.368 where: short stacking energy: -93.016 Base-Backbone interact. energy: -0.091 local terms energy: -108.290433 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -23.892 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -298.920246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.920246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.920246 (E_RNA) where: Base-Base interactions energy: -205.572 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.627 local terms energy: -92.721476 where: bonds (distance) C4'-P energy: -14.088 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -16.587 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: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -142.145767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.145767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.145767 (E_RNA) where: Base-Base interactions energy: -61.119 where: short stacking energy: -54.156 Base-Backbone interact. energy: 0.814 local terms energy: -81.840852 where: bonds (distance) C4'-P energy: -18.565 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -10.508 tors. eta vs tors. theta energy: -14.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -112.172621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172621 (E_RNA) where: Base-Base interactions energy: -40.003 where: short stacking energy: -35.448 Base-Backbone interact. energy: -0.057 local terms energy: -72.113112 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -11.658 tors. eta vs tors. theta energy: 0.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -125.276966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.276966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.276966 (E_RNA) where: Base-Base interactions energy: -47.132 where: short stacking energy: -46.137 Base-Backbone interact. energy: 1.371 local terms energy: -79.515951 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: -9.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -105.937037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.937037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.937037 (E_RNA) where: Base-Base interactions energy: -37.052 where: short stacking energy: -35.504 Base-Backbone interact. energy: -0.263 local terms energy: -68.622170 where: bonds (distance) C4'-P energy: -14.074 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -14.578 flat angles P-C4'-P energy: -14.046 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: 72 Temperature: 0.900000 Total energy: -400.044744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.044744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.044744 (E_RNA) where: Base-Base interactions energy: -268.494 where: short stacking energy: -123.121 Base-Backbone interact. energy: -0.427 local terms energy: -131.123736 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -387.297681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.297681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.297681 (E_RNA) where: Base-Base interactions energy: -262.147 where: short stacking energy: -115.075 Base-Backbone interact. energy: -0.006 local terms energy: -125.144079 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -370.455680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.455680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.455680 (E_RNA) where: Base-Base interactions energy: -245.500 where: short stacking energy: -102.349 Base-Backbone interact. energy: -0.001 local terms energy: -124.954161 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -35.068 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: 72 Temperature: 1.050000 Total energy: -380.816224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.816224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.816224 (E_RNA) where: Base-Base interactions energy: -256.800 where: short stacking energy: -108.926 Base-Backbone interact. energy: -0.344 local terms energy: -123.672263 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -36.140 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: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -313.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.845162 (E_RNA) where: Base-Base interactions energy: -216.728 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.316 local terms energy: -96.801063 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -21.683 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: 3 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -323.882634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.882634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.882634 (E_RNA) where: Base-Base interactions energy: -221.344 where: short stacking energy: -94.266 Base-Backbone interact. energy: -0.526 local terms energy: -102.012360 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -18.393 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -26.795 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -122.728071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.728071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.728071 (E_RNA) where: Base-Base interactions energy: -45.381 where: short stacking energy: -38.267 Base-Backbone interact. energy: -1.837 local terms energy: -75.509400 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -5.023 tors. eta vs tors. theta energy: -2.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -131.595008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.595008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.595008 (E_RNA) where: Base-Base interactions energy: -60.741 where: short stacking energy: -56.022 Base-Backbone interact. energy: -0.124 local terms energy: -70.729919 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.532 flat angles C4'-P-C4' energy: -14.878 flat angles P-C4'-P energy: -8.584 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -107.488345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.488345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.488345 (E_RNA) where: Base-Base interactions energy: -41.392 where: short stacking energy: -33.908 Base-Backbone interact. energy: -1.051 local terms energy: -65.045307 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -20.642 flat angles P-C4'-P energy: -2.540 tors. eta vs tors. theta energy: -2.199 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: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -109.337261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.337261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.337261 (E_RNA) where: Base-Base interactions energy: -40.596 where: short stacking energy: -36.128 Base-Backbone interact. energy: -0.322 local terms energy: -68.419486 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -13.534 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -1.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -385.403104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.403104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.403104 (E_RNA) where: Base-Base interactions energy: -261.449 where: short stacking energy: -117.415 Base-Backbone interact. energy: -0.050 local terms energy: -123.904280 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -35.206 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: 2, replica: 10 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -383.821156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.821156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.821156 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.283 local terms energy: -122.562308 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -37.622 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: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -381.809938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.809938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.809938 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -113.812 Base-Backbone interact. energy: -2.819 local terms energy: -117.399068 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -23.783 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -36.035 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -334.383303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.383303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.383303 (E_RNA) where: Base-Base interactions energy: -217.455 where: short stacking energy: -84.775 Base-Backbone interact. energy: -2.263 local terms energy: -114.665467 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -14.689 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: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -364.646662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.646662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.646662 (E_RNA) where: Base-Base interactions energy: -247.635 where: short stacking energy: -108.635 Base-Backbone interact. energy: -0.058 local terms energy: -116.953671 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -15.263 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: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -323.578741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.578741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.578741 (E_RNA) where: Base-Base interactions energy: -219.074 where: short stacking energy: -83.160 Base-Backbone interact. energy: -1.199 local terms energy: -103.305484 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -20.731 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -11.744 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -125.312365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.312365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.312365 (E_RNA) where: Base-Base interactions energy: -48.521 where: short stacking energy: -44.029 Base-Backbone interact. energy: -0.210 local terms energy: -76.581473 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -19.149 flat angles P-C4'-P energy: -12.271 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: 8, replica: 9 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -120.805665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.805665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.805665 (E_RNA) where: Base-Base interactions energy: -40.685 where: short stacking energy: -35.268 Base-Backbone interact. energy: -0.499 local terms energy: -79.621847 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -12.527 tors. eta vs tors. theta energy: -4.236 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: 9, replica: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -109.583090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.583090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.583090 (E_RNA) where: Base-Base interactions energy: -47.418 where: short stacking energy: -33.090 Base-Backbone interact. energy: 0.109 local terms energy: -62.274893 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -14.407 flat angles C4'-P-C4' energy: -17.438 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: 2.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -119.709326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.709326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.709326 (E_RNA) where: Base-Base interactions energy: -49.126 where: short stacking energy: -26.375 Base-Backbone interact. energy: -0.384 local terms energy: -70.199526 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -24.522 flat angles P-C4'-P energy: -8.300 tors. eta vs tors. theta energy: 2.487 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: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -398.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.725896 (E_RNA) where: Base-Base interactions energy: -267.366 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.023 local terms energy: -131.337461 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -36.114 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: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -394.678065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.678065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.678065 (E_RNA) where: Base-Base interactions energy: -265.472 where: short stacking energy: -119.709 Base-Backbone interact. energy: -0.417 local terms energy: -128.789368 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -38.551 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: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -369.803661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.803661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.803661 (E_RNA) where: Base-Base interactions energy: -251.539 where: short stacking energy: -104.503 Base-Backbone interact. energy: -0.330 local terms energy: -117.933866 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -23.693 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -32.751 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: 74 Temperature: 1.050000 Total energy: -327.300184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.300184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.300184 (E_RNA) where: Base-Base interactions energy: -212.977 where: short stacking energy: -96.034 Base-Backbone interact. energy: -1.439 local terms energy: -112.884244 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -12.960 tors. eta vs tors. theta energy: -29.634 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: 5, replica: 8 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -360.976579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.976579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.976579 (E_RNA) where: Base-Base interactions energy: -244.591 where: short stacking energy: -99.201 Base-Backbone interact. energy: 0.884 local terms energy: -117.269671 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -30.191 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: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -306.995651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.995651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.995651 (E_RNA) where: Base-Base interactions energy: -204.381 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.065 local terms energy: -102.549209 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -18.468 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -25.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -128.926390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.926390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.926390 (E_RNA) where: Base-Base interactions energy: -59.706 where: short stacking energy: -44.820 Base-Backbone interact. energy: 0.138 local terms energy: -69.358281 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -17.615 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -13.346 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: 8, replica: 6 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -110.501410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.501410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.501410 (E_RNA) where: Base-Base interactions energy: -35.131 where: short stacking energy: -33.973 Base-Backbone interact. energy: 1.724 local terms energy: -77.094651 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -21.819 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -2.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -120.611728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.611728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.611728 (E_RNA) where: Base-Base interactions energy: -41.490 where: short stacking energy: -41.590 Base-Backbone interact. energy: -0.130 local terms energy: -78.990901 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -118.435043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.435043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.435043 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -43.451 Base-Backbone interact. energy: -0.293 local terms energy: -72.866605 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -11.148 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -391.147407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.147407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.147407 (E_RNA) where: Base-Base interactions energy: -262.931 where: short stacking energy: -118.602 Base-Backbone interact. energy: -0.641 local terms energy: -127.575467 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -19.313 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -389.087370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.087370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.087370 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -125.348 Base-Backbone interact. energy: -0.047 local terms energy: -126.098430 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -25.791 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.335 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: 7 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -369.906938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.906938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.906938 (E_RNA) where: Base-Base interactions energy: -248.714 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.499 local terms energy: -120.694161 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -364.679959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.679959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.679959 (E_RNA) where: Base-Base interactions energy: -245.432 where: short stacking energy: -110.243 Base-Backbone interact. energy: -0.021 local terms energy: -119.226902 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -20.468 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -14.344 tors. eta vs tors. theta energy: -32.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -324.656594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.656594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.656594 (E_RNA) where: Base-Base interactions energy: -221.229 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.176 local terms energy: -103.251366 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -25.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -335.750534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.750534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.750534 (E_RNA) where: Base-Base interactions energy: -241.198 where: short stacking energy: -101.307 Base-Backbone interact. energy: -0.382 local terms energy: -94.171036 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -11.199 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -29.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -154.160191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.160191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.160191 (E_RNA) where: Base-Base interactions energy: -79.043 where: short stacking energy: -42.541 Base-Backbone interact. energy: -0.024 local terms energy: -75.093724 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -16.596 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -9.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -114.126512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.126512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.126512 (E_RNA) where: Base-Base interactions energy: -40.099 where: short stacking energy: -34.355 Base-Backbone interact. energy: -0.246 local terms energy: -73.781845 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -19.589 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -2.983 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -110.964722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.964722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.964722 (E_RNA) where: Base-Base interactions energy: -49.733 where: short stacking energy: -33.505 Base-Backbone interact. energy: -0.532 local terms energy: -60.700505 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -9.050 tors. eta vs tors. theta energy: -1.040 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: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -96.416061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.416061 (E_RNA) where: Base-Base interactions energy: -25.042 where: short stacking energy: -21.988 Base-Backbone interact. energy: -0.483 local terms energy: -70.890836 where: bonds (distance) C4'-P energy: -11.898 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -15.292 flat angles P-C4'-P energy: -15.002 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -397.491520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.491520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.491520 (E_RNA) where: Base-Base interactions energy: -267.227 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.003 local terms energy: -130.260877 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -377.397647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.397647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.397647 (E_RNA) where: Base-Base interactions energy: -258.753 where: short stacking energy: -113.092 Base-Backbone interact. energy: -0.808 local terms energy: -117.837070 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -386.175708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.175708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.175708 (E_RNA) where: Base-Base interactions energy: -266.553 where: short stacking energy: -118.739 Base-Backbone interact. energy: -0.045 local terms energy: -119.577883 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -33.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -373.732217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.732217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.732217 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.005 local terms energy: -113.991954 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -35.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -338.997445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.997445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.997445 (E_RNA) where: Base-Base interactions energy: -229.448 where: short stacking energy: -99.415 Base-Backbone interact. energy: -0.260 local terms energy: -109.289967 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -21.385 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -24.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -328.223289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.223289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.223289 (E_RNA) where: Base-Base interactions energy: -219.952 where: short stacking energy: -90.424 Base-Backbone interact. energy: -0.272 local terms energy: -107.998745 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -138.985641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.985641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.985641 (E_RNA) where: Base-Base interactions energy: -66.750 where: short stacking energy: -41.020 Base-Backbone interact. energy: -0.361 local terms energy: -71.874410 where: bonds (distance) C4'-P energy: -20.230 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -17.693 flat angles P-C4'-P energy: -11.971 tors. eta vs tors. theta energy: -7.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -120.531208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.531208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.531208 (E_RNA) where: Base-Base interactions energy: -39.456 where: short stacking energy: -39.456 Base-Backbone interact. energy: -0.186 local terms energy: -80.889731 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -20.292 flat angles C4'-P-C4' energy: -21.015 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -7.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -114.608686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.608686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.608686 (E_RNA) where: Base-Base interactions energy: -46.735 where: short stacking energy: -32.483 Base-Backbone interact. energy: -0.417 local terms energy: -67.456652 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -16.324 flat angles P-C4'-P energy: -7.301 tors. eta vs tors. theta energy: -0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -110.331618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.331618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.331618 (E_RNA) where: Base-Base interactions energy: -37.151 where: short stacking energy: -33.485 Base-Backbone interact. energy: -0.052 local terms energy: -73.128267 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: 4.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -394.659447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.659447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.659447 (E_RNA) where: Base-Base interactions energy: -272.587 where: short stacking energy: -120.138 Base-Backbone interact. energy: -1.390 local terms energy: -120.682741 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -16.817 flat angles C4'-P-C4' energy: -24.192 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -38.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -399.080383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.080383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.080383 (E_RNA) where: Base-Base interactions energy: -271.749 where: short stacking energy: -122.194 Base-Backbone interact. energy: -0.006 local terms energy: -127.325237 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -386.476961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.476961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.476961 (E_RNA) where: Base-Base interactions energy: -261.376 where: short stacking energy: -120.145 Base-Backbone interact. energy: -1.364 local terms energy: -123.737024 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -38.552 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: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -365.472153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.472153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.472153 (E_RNA) where: Base-Base interactions energy: -245.310 where: short stacking energy: -104.532 Base-Backbone interact. energy: 0.089 local terms energy: -120.251056 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -30.944 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: 77 Temperature: 1.100000 Total energy: -324.730479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.730479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.730479 (E_RNA) where: Base-Base interactions energy: -220.632 where: short stacking energy: -84.918 Base-Backbone interact. energy: -0.296 local terms energy: -103.802950 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.184 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -12.062 tors. eta vs tors. theta energy: -26.604 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: 77 Temperature: 1.150000 Total energy: -316.040169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.040169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.040169 (E_RNA) where: Base-Base interactions energy: -209.960 where: short stacking energy: -92.687 Base-Backbone interact. energy: 0.722 local terms energy: -106.802226 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -28.712 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: 9 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -125.075249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.075249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.075249 (E_RNA) where: Base-Base interactions energy: -53.380 where: short stacking energy: -26.463 Base-Backbone interact. energy: -0.246 local terms energy: -71.449250 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -18.669 flat angles P-C4'-P energy: -9.962 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: 8, replica: 4 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -131.499280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.499280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.499280 (E_RNA) where: Base-Base interactions energy: -55.077 where: short stacking energy: -41.000 Base-Backbone interact. energy: -0.383 local terms energy: -76.039322 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -3.618 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: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -123.247830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.247830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.247830 (E_RNA) where: Base-Base interactions energy: -37.646 where: short stacking energy: -31.380 Base-Backbone interact. energy: -0.576 local terms energy: -85.026317 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -111.199641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.199641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.199641 (E_RNA) where: Base-Base interactions energy: -48.331 where: short stacking energy: -33.845 Base-Backbone interact. energy: -0.567 local terms energy: -62.302037 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -13.357 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: 2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -394.578413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578413 (E_RNA) where: Base-Base interactions energy: -262.453 where: short stacking energy: -119.947 Base-Backbone interact. energy: 0.516 local terms energy: -132.641041 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -27.482 flat angles P-C4'-P energy: -20.568 tors. eta vs tors. theta energy: -35.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -405.973220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.973220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.973220 (E_RNA) where: Base-Base interactions energy: -270.195 where: short stacking energy: -129.779 Base-Backbone interact. energy: -1.388 local terms energy: -134.390579 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -18.963 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: 3, replica: 2 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -378.730561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.730561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.730561 (E_RNA) where: Base-Base interactions energy: -254.832 where: short stacking energy: -114.913 Base-Backbone interact. energy: -0.546 local terms energy: -123.352508 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -36.027 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: 7 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -369.685729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685729 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.226 local terms energy: -115.181693 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -33.584 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: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -316.506665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506665 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -88.110 Base-Backbone interact. energy: -0.275 local terms energy: -94.546341 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -20.198 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: 3 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -302.469098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469098 (E_RNA) where: Base-Base interactions energy: -204.037 where: short stacking energy: -82.210 Base-Backbone interact. energy: -0.527 local terms energy: -97.905027 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -21.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -139.054362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.054362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.054362 (E_RNA) where: Base-Base interactions energy: -55.547 where: short stacking energy: -54.172 Base-Backbone interact. energy: -0.531 local terms energy: -82.975613 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -131.680023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.680023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.680023 (E_RNA) where: Base-Base interactions energy: -49.532 where: short stacking energy: -44.420 Base-Backbone interact. energy: -0.076 local terms energy: -82.071940 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -14.964 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -5.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -115.540610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.540610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.540610 (E_RNA) where: Base-Base interactions energy: -45.572 where: short stacking energy: -37.022 Base-Backbone interact. energy: -0.657 local terms energy: -69.311664 where: bonds (distance) C4'-P energy: -17.063 bonds (distance) P-C4' energy: -20.089 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -11.879 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: 10, replica: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -112.694804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.694804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.694804 (E_RNA) where: Base-Base interactions energy: -47.424 where: short stacking energy: -41.957 Base-Backbone interact. energy: 0.601 local terms energy: -65.871228 where: bonds (distance) C4'-P energy: -10.967 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -19.343 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -3.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -384.573265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.573265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.573265 (E_RNA) where: Base-Base interactions energy: -260.350 where: short stacking energy: -118.523 Base-Backbone interact. energy: -0.143 local terms energy: -124.080635 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -19.120 tors. eta vs tors. theta energy: -35.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -380.635783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.635783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.635783 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.841 local terms energy: -118.926934 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -380.308408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.308408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.308408 (E_RNA) where: Base-Base interactions energy: -254.455 where: short stacking energy: -111.201 Base-Backbone interact. energy: -0.123 local terms energy: -125.730930 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -21.623 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: 4, replica: 7 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -366.544945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.544945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.544945 (E_RNA) where: Base-Base interactions energy: -261.480 where: short stacking energy: -112.903 Base-Backbone interact. energy: -0.023 local terms energy: -105.041813 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -31.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -323.932543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.932543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.932543 (E_RNA) where: Base-Base interactions energy: -207.347 where: short stacking energy: -86.912 Base-Backbone interact. energy: -0.087 local terms energy: -116.498771 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -27.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -303.565848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.565848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.565848 (E_RNA) where: Base-Base interactions energy: -200.184 where: short stacking energy: -85.199 Base-Backbone interact. energy: -0.567 local terms energy: -102.814788 where: bonds (distance) C4'-P energy: -15.671 bonds (distance) P-C4' energy: -19.066 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -26.860 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: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -136.528175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.528175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.528175 (E_RNA) where: Base-Base interactions energy: -59.012 where: short stacking energy: -44.667 Base-Backbone interact. energy: 1.575 local terms energy: -79.091234 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -5.227 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: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -124.075209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.075209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.075209 (E_RNA) where: Base-Base interactions energy: -44.834 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.171 local terms energy: -79.069717 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -14.632 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -5.846 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: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -115.741819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.741819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.741819 (E_RNA) where: Base-Base interactions energy: -43.967 where: short stacking energy: -28.944 Base-Backbone interact. energy: 2.653 local terms energy: -74.427777 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -14.014 tors. eta vs tors. theta energy: -3.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -118.124733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.124733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.124733 (E_RNA) where: Base-Base interactions energy: -46.172 where: short stacking energy: -42.179 Base-Backbone interact. energy: 0.755 local terms energy: -72.707245 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -13.842 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: -9.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -394.829728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.829728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.829728 (E_RNA) where: Base-Base interactions energy: -270.457 where: short stacking energy: -120.298 Base-Backbone interact. energy: -0.056 local terms energy: -124.317277 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -33.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -389.584365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584365 (E_RNA) where: Base-Base interactions energy: -264.252 where: short stacking energy: -122.090 Base-Backbone interact. energy: -2.012 local terms energy: -123.321131 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -34.173 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: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -376.895670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.895670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.895670 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -102.867 Base-Backbone interact. energy: -0.612 local terms energy: -124.971623 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -19.343 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: 4, replica: 8 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -373.971229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.971229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.971229 (E_RNA) where: Base-Base interactions energy: -257.773 where: short stacking energy: -106.095 Base-Backbone interact. energy: -0.382 local terms energy: -115.815663 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -19.164 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -331.066599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.066599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.066599 (E_RNA) where: Base-Base interactions energy: -226.953 where: short stacking energy: -101.229 Base-Backbone interact. energy: 1.222 local terms energy: -105.336367 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -24.809 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -24.448 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -294.169267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169267 (E_RNA) where: Base-Base interactions energy: -196.552 where: short stacking energy: -70.942 Base-Backbone interact. energy: -0.462 local terms energy: -97.155302 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -13.844 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: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -128.283965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.283965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.283965 (E_RNA) where: Base-Base interactions energy: -50.389 where: short stacking energy: -49.355 Base-Backbone interact. energy: -0.134 local terms energy: -77.760540 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -16.598 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -11.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -118.014251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.014251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.014251 (E_RNA) where: Base-Base interactions energy: -51.187 where: short stacking energy: -38.447 Base-Backbone interact. energy: -0.431 local terms energy: -66.396609 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -14.122 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -1.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -108.541230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.541230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.541230 (E_RNA) where: Base-Base interactions energy: -41.100 where: short stacking energy: -35.930 Base-Backbone interact. energy: -0.844 local terms energy: -66.597753 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -14.631 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -2.425 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: 80 Temperature: 1.350000 Total energy: -126.136189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.136189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.136189 (E_RNA) where: Base-Base interactions energy: -47.494 where: short stacking energy: -39.257 Base-Backbone interact. energy: -0.542 local terms energy: -78.099915 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -20.006 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -6.097 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: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -394.309971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.309971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.309971 (E_RNA) where: Base-Base interactions energy: -267.919 where: short stacking energy: -123.308 Base-Backbone interact. energy: -0.007 local terms energy: -126.383683 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -25.955 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -37.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -379.556292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.556292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.556292 (E_RNA) where: Base-Base interactions energy: -253.322 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.023 local terms energy: -126.212049 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -24.294 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -37.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -367.461601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.461601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.461601 (E_RNA) where: Base-Base interactions energy: -249.118 where: short stacking energy: -112.787 Base-Backbone interact. energy: -0.031 local terms energy: -118.312491 where: bonds (distance) C4'-P energy: -21.057 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -332.263921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.263921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.263921 (E_RNA) where: Base-Base interactions energy: -231.415 where: short stacking energy: -95.452 Base-Backbone interact. energy: -0.281 local terms energy: -100.568379 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -20.944 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -25.717 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: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -357.289032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.289032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.289032 (E_RNA) where: Base-Base interactions energy: -247.267 where: short stacking energy: -111.338 Base-Backbone interact. energy: -0.012 local terms energy: -110.010232 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -22.773 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -32.352 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: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -302.565079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.565079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.565079 (E_RNA) where: Base-Base interactions energy: -200.659 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.527 local terms energy: -101.379382 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -10.429 tors. eta vs tors. theta energy: -22.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -129.096198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.096198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.096198 (E_RNA) where: Base-Base interactions energy: -56.562 where: short stacking energy: -53.500 Base-Backbone interact. energy: 0.266 local terms energy: -72.800003 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -7.313 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: 1 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -133.663867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.663867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.663867 (E_RNA) where: Base-Base interactions energy: -65.037 where: short stacking energy: -42.625 Base-Backbone interact. energy: -0.456 local terms energy: -68.171535 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -4.019 tors. eta vs tors. theta energy: -5.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -122.109638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.109638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.109638 (E_RNA) where: Base-Base interactions energy: -49.089 where: short stacking energy: -44.075 Base-Backbone interact. energy: -0.368 local terms energy: -72.652290 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -18.177 flat angles C4'-P-C4' energy: -13.250 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -5.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -103.133803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.133803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.133803 (E_RNA) where: Base-Base interactions energy: -36.131 where: short stacking energy: -33.095 Base-Backbone interact. energy: 0.772 local terms energy: -67.775525 where: bonds (distance) C4'-P energy: -14.659 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -0.613 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: 2 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -401.750509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.750509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.750509 (E_RNA) where: Base-Base interactions energy: -269.569 where: short stacking energy: -122.645 Base-Backbone interact. energy: -1.019 local terms energy: -131.162434 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -38.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -379.259766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.259766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.259766 (E_RNA) where: Base-Base interactions energy: -258.859 where: short stacking energy: -121.492 Base-Backbone interact. energy: -0.017 local terms energy: -120.383380 where: bonds (distance) C4'-P energy: -12.996 bonds (distance) P-C4' energy: -27.191 flat angles C4'-P-C4' energy: -26.530 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -35.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -380.873591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.873591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.873591 (E_RNA) where: Base-Base interactions energy: -256.379 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.049 local terms energy: -124.445964 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -16.872 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -333.168414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.168414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.168414 (E_RNA) where: Base-Base interactions energy: -226.118 where: short stacking energy: -92.677 Base-Backbone interact. energy: -0.260 local terms energy: -106.790650 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -29.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -368.270549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.270549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.270549 (E_RNA) where: Base-Base interactions energy: -250.793 where: short stacking energy: -105.963 Base-Backbone interact. energy: -0.094 local terms energy: -117.383759 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.971 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -15.096 tors. eta vs tors. theta energy: -33.057 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: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -308.787766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.787766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.787766 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -88.075 Base-Backbone interact. energy: -0.114 local terms energy: -100.864134 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -24.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -136.030269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.030269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.030269 (E_RNA) where: Base-Base interactions energy: -59.055 where: short stacking energy: -45.767 Base-Backbone interact. energy: -0.526 local terms energy: -76.448749 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -5.850 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: 82 Temperature: 1.250000 Total energy: -117.358978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.358978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.358978 (E_RNA) where: Base-Base interactions energy: -36.049 where: short stacking energy: -33.648 Base-Backbone interact. energy: -0.579 local terms energy: -80.730835 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -18.436 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -5.813 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: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -119.095348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.095348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.095348 (E_RNA) where: Base-Base interactions energy: -53.060 where: short stacking energy: -35.321 Base-Backbone interact. energy: -0.288 local terms energy: -65.747209 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -15.008 flat angles C4'-P-C4' energy: -18.137 flat angles P-C4'-P energy: -9.248 tors. eta vs tors. theta energy: -3.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -99.973454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.973454 (E_RNA) where: Base-Base interactions energy: -41.430 where: short stacking energy: -39.906 Base-Backbone interact. energy: 1.135 local terms energy: -59.678415 where: bonds (distance) C4'-P energy: -12.571 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -17.653 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -1.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -396.963264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.963264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.963264 (E_RNA) where: Base-Base interactions energy: -265.973 where: short stacking energy: -117.600 Base-Backbone interact. energy: 0.489 local terms energy: -131.479252 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -388.713516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.713516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.713516 (E_RNA) where: Base-Base interactions energy: -272.012 where: short stacking energy: -112.793 Base-Backbone interact. energy: -0.483 local terms energy: -116.218301 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.775 flat angles P-C4'-P energy: -14.400 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: 3, replica: 10 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -388.279116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.279116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.279116 (E_RNA) where: Base-Base interactions energy: -264.741 where: short stacking energy: -116.304 Base-Backbone interact. energy: -0.006 local terms energy: -123.532368 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -371.116433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.116433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.116433 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -113.541 Base-Backbone interact. energy: -1.691 local terms energy: -122.128715 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -34.575 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: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -327.777876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.777876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.777876 (E_RNA) where: Base-Base interactions energy: -228.784 where: short stacking energy: -83.751 Base-Backbone interact. energy: -0.903 local terms energy: -98.091128 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -23.195 flat angles P-C4'-P energy: -7.725 tors. eta vs tors. theta energy: -22.606 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -300.159718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.159718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.159718 (E_RNA) where: Base-Base interactions energy: -201.605 where: short stacking energy: -78.499 Base-Backbone interact. energy: -0.159 local terms energy: -98.395322 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -20.085 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -24.422 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -156.344136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.344136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.344136 (E_RNA) where: Base-Base interactions energy: -92.184 where: short stacking energy: -38.176 Base-Backbone interact. energy: -0.737 local terms energy: -63.422951 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -12.275 tors. eta vs tors. theta energy: 0.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -136.825776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.825776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.825776 (E_RNA) where: Base-Base interactions energy: -58.479 where: short stacking energy: -45.387 Base-Backbone interact. energy: -0.412 local terms energy: -77.934478 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -7.873 tors. eta vs tors. theta energy: -4.242 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: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -113.184026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.184026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.184026 (E_RNA) where: Base-Base interactions energy: -50.233 where: short stacking energy: -24.902 Base-Backbone interact. energy: 1.929 local terms energy: -64.880567 where: bonds (distance) C4'-P energy: -13.482 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -20.686 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: 2.572 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: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -111.523747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.523747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.523747 (E_RNA) where: Base-Base interactions energy: -33.486 where: short stacking energy: -30.329 Base-Backbone interact. energy: -1.413 local terms energy: -76.625125 where: bonds (distance) C4'-P energy: -21.886 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -17.700 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -394.243142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.243142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243142 (E_RNA) where: Base-Base interactions energy: -264.840 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.617 local terms energy: -128.785767 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -38.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -380.536570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.536570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.536570 (E_RNA) where: Base-Base interactions energy: -265.075 where: short stacking energy: -118.896 Base-Backbone interact. energy: -1.433 local terms energy: -114.027948 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -35.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -378.104224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.104224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.104224 (E_RNA) where: Base-Base interactions energy: -250.677 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.155 local terms energy: -127.272128 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -18.991 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: 4, replica: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -352.800894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.800894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.800894 (E_RNA) where: Base-Base interactions energy: -232.957 where: short stacking energy: -107.890 Base-Backbone interact. energy: 0.146 local terms energy: -119.990214 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -19.014 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -312.325074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.325074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.325074 (E_RNA) where: Base-Base interactions energy: -205.258 where: short stacking energy: -83.881 Base-Backbone interact. energy: -0.796 local terms energy: -106.271344 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -23.711 flat angles P-C4'-P energy: -8.799 tors. eta vs tors. theta energy: -27.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -320.049232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.049232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.049232 (E_RNA) where: Base-Base interactions energy: -221.453 where: short stacking energy: -91.760 Base-Backbone interact. energy: -0.237 local terms energy: -98.358831 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -26.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -185.376962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.376962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.376962 (E_RNA) where: Base-Base interactions energy: -107.630 where: short stacking energy: -60.359 Base-Backbone interact. energy: -0.338 local terms energy: -77.408762 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -15.520 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -127.667194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.667194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.667194 (E_RNA) where: Base-Base interactions energy: -47.298 where: short stacking energy: -44.107 Base-Backbone interact. energy: -0.869 local terms energy: -79.500120 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -7.919 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: 84 Temperature: 1.300000 Total energy: -101.915794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.915794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.915794 (E_RNA) where: Base-Base interactions energy: -33.675 where: short stacking energy: -32.011 Base-Backbone interact. energy: -0.215 local terms energy: -68.025223 where: bonds (distance) C4'-P energy: -21.239 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -16.227 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: 2.613 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: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -110.766424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.766424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.766424 (E_RNA) where: Base-Base interactions energy: -53.956 where: short stacking energy: -31.106 Base-Backbone interact. energy: -0.629 local terms energy: -56.181375 where: bonds (distance) C4'-P energy: -18.301 bonds (distance) P-C4' energy: -18.023 flat angles C4'-P-C4' energy: -12.485 flat angles P-C4'-P energy: -7.580 tors. eta vs tors. theta energy: 0.208 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: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -392.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.597487 (E_RNA) where: Base-Base interactions energy: -266.301 where: short stacking energy: -123.080 Base-Backbone interact. energy: 0.232 local terms energy: -126.528184 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -27.529 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -35.660 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: 2, replica: 8 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -378.478089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.478089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.478089 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -109.141 Base-Backbone interact. energy: -0.145 local terms energy: -124.123057 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -36.136 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: 2 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -375.897235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897235 (E_RNA) where: Base-Base interactions energy: -255.007 where: short stacking energy: -111.885 Base-Backbone interact. energy: -0.573 local terms energy: -120.317652 where: bonds (distance) C4'-P energy: -16.199 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -32.980 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: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -314.012938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.012938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.012938 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -93.392 Base-Backbone interact. energy: -0.077 local terms energy: -99.816015 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -12.621 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -362.281097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.281097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.281097 (E_RNA) where: Base-Base interactions energy: -251.059 where: short stacking energy: -112.653 Base-Backbone interact. energy: 0.238 local terms energy: -111.459942 where: bonds (distance) C4'-P energy: -14.610 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -32.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -313.482253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.482253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.482253 (E_RNA) where: Base-Base interactions energy: -212.405 where: short stacking energy: -88.606 Base-Backbone interact. energy: -0.862 local terms energy: -100.216101 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.782 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: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -179.725827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.725827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.725827 (E_RNA) where: Base-Base interactions energy: -93.255 where: short stacking energy: -51.852 Base-Backbone interact. energy: -0.219 local terms energy: -86.252195 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -9.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -127.840042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.840042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.840042 (E_RNA) where: Base-Base interactions energy: -53.668 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.483 local terms energy: -73.688745 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -17.074 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -3.311 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: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -132.541204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.541204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.541204 (E_RNA) where: Base-Base interactions energy: -74.034 where: short stacking energy: -43.444 Base-Backbone interact. energy: -1.348 local terms energy: -57.159138 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -18.386 flat angles C4'-P-C4' energy: -16.570 flat angles P-C4'-P energy: -0.465 tors. eta vs tors. theta energy: -4.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -114.748554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.748554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.748554 (E_RNA) where: Base-Base interactions energy: -44.002 where: short stacking energy: -44.102 Base-Backbone interact. energy: 1.103 local terms energy: -71.849177 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -3.555 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: 86 Temperature: 0.900000 Total energy: -385.551551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.551551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.551551 (E_RNA) where: Base-Base interactions energy: -269.073 where: short stacking energy: -112.020 Base-Backbone interact. energy: -0.107 local terms energy: -116.371745 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -20.726 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -392.860566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.860566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.860566 (E_RNA) where: Base-Base interactions energy: -265.572 where: short stacking energy: -120.871 Base-Backbone interact. energy: -0.728 local terms energy: -126.560204 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -40.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -381.082483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.082483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.082483 (E_RNA) where: Base-Base interactions energy: -258.153 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.113 local terms energy: -122.816387 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -32.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -324.842525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.842525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.842525 (E_RNA) where: Base-Base interactions energy: -211.384 where: short stacking energy: -93.097 Base-Backbone interact. energy: -0.372 local terms energy: -113.086224 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -18.272 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: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -319.070596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.070596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.070596 (E_RNA) where: Base-Base interactions energy: -211.062 where: short stacking energy: -94.097 Base-Backbone interact. energy: -0.130 local terms energy: -107.878607 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -27.296 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: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -351.899843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.899843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.899843 (E_RNA) where: Base-Base interactions energy: -246.672 where: short stacking energy: -114.889 Base-Backbone interact. energy: -0.254 local terms energy: -104.973492 where: bonds (distance) C4'-P energy: -21.945 bonds (distance) P-C4' energy: -13.726 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -31.174 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: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -177.686941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.686941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.686941 (E_RNA) where: Base-Base interactions energy: -105.228 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.232 local terms energy: -72.227153 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -18.080 flat angles P-C4'-P energy: -2.466 tors. eta vs tors. theta energy: -12.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -136.393608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.393608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.393608 (E_RNA) where: Base-Base interactions energy: -50.981 where: short stacking energy: -35.980 Base-Backbone interact. energy: -0.396 local terms energy: -85.016333 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -6.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -123.526355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.526355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.526355 (E_RNA) where: Base-Base interactions energy: -45.241 where: short stacking energy: -34.164 Base-Backbone interact. energy: -0.010 local terms energy: -78.275102 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -9.192 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -7.933 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: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -114.708866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.708866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.708866 (E_RNA) where: Base-Base interactions energy: -34.172 where: short stacking energy: -30.440 Base-Backbone interact. energy: -1.639 local terms energy: -78.898351 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -2.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -385.786796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.786796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.786796 (E_RNA) where: Base-Base interactions energy: -262.084 where: short stacking energy: -113.580 Base-Backbone interact. energy: -0.125 local terms energy: -123.577827 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -14.950 tors. eta vs tors. theta energy: -32.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -394.195690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.195690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.195690 (E_RNA) where: Base-Base interactions energy: -268.117 where: short stacking energy: -118.705 Base-Backbone interact. energy: -0.416 local terms energy: -125.662436 where: bonds (distance) C4'-P energy: -25.324 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -24.955 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -383.313581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.313581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.313581 (E_RNA) where: Base-Base interactions energy: -257.051 where: short stacking energy: -115.708 Base-Backbone interact. energy: -0.585 local terms energy: -125.677889 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -19.497 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: 4, replica: 5 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -350.809198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.809198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.809198 (E_RNA) where: Base-Base interactions energy: -234.299 where: short stacking energy: -96.379 Base-Backbone interact. energy: -0.030 local terms energy: -116.480921 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -27.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -326.426715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.426715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.426715 (E_RNA) where: Base-Base interactions energy: -221.727 where: short stacking energy: -86.492 Base-Backbone interact. energy: -0.316 local terms energy: -104.383886 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -22.587 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: 6, replica: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -361.321380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.321380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.321380 (E_RNA) where: Base-Base interactions energy: -244.437 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.649 local terms energy: -116.234874 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -192.830668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.830668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.830668 (E_RNA) where: Base-Base interactions energy: -107.653 where: short stacking energy: -52.402 Base-Backbone interact. energy: 1.072 local terms energy: -86.249550 where: bonds (distance) C4'-P energy: -23.003 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -18.936 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -11.155 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: 4 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -131.861716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.861716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.861716 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -38.811 Base-Backbone interact. energy: -0.270 local terms energy: -71.425020 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -17.255 flat angles P-C4'-P energy: -9.153 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: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -119.357069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.357069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.357069 (E_RNA) where: Base-Base interactions energy: -36.204 where: short stacking energy: -27.685 Base-Backbone interact. energy: -2.236 local terms energy: -80.916697 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -5.911 tors. eta vs tors. theta energy: -4.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -108.889577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.889577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.889577 (E_RNA) where: Base-Base interactions energy: -40.301 where: short stacking energy: -38.699 Base-Backbone interact. energy: 3.111 local terms energy: -71.699799 where: bonds (distance) C4'-P energy: -19.292 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -16.883 flat angles P-C4'-P energy: -5.727 tors. eta vs tors. theta energy: -3.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -393.133148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.133148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.133148 (E_RNA) where: Base-Base interactions energy: -267.972 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.306 local terms energy: -124.854915 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -33.482 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: 2, replica: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -393.607235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.607235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.607235 (E_RNA) where: Base-Base interactions energy: -269.810 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.016 local terms energy: -123.781668 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -10.132 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: 8 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -375.405342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.405342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.405342 (E_RNA) where: Base-Base interactions energy: -249.290 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.533 local terms energy: -125.581866 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -22.203 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: 4, replica: 5 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -358.373209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.373209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.373209 (E_RNA) where: Base-Base interactions energy: -236.198 where: short stacking energy: -99.312 Base-Backbone interact. energy: -0.188 local terms energy: -121.987402 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -357.082083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.082083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.082083 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -110.360 Base-Backbone interact. energy: -0.246 local terms energy: -105.166021 where: bonds (distance) C4'-P energy: -16.710 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -322.754094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.754094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.754094 (E_RNA) where: Base-Base interactions energy: -211.988 where: short stacking energy: -97.213 Base-Backbone interact. energy: 0.277 local terms energy: -111.043279 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -30.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -198.110339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.110339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.110339 (E_RNA) where: Base-Base interactions energy: -112.685 where: short stacking energy: -55.492 Base-Backbone interact. energy: -0.100 local terms energy: -85.325521 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -11.422 tors. eta vs tors. theta energy: -8.076 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: 8, replica: 4 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -116.437857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.437857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.437857 (E_RNA) where: Base-Base interactions energy: -53.509 where: short stacking energy: -49.286 Base-Backbone interact. energy: -0.198 local terms energy: -62.730761 where: bonds (distance) C4'-P energy: -14.463 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -15.350 flat angles P-C4'-P energy: -4.854 tors. eta vs tors. theta energy: -6.620 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: 88 Temperature: 1.300000 Total energy: -113.900984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.900984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.900984 (E_RNA) where: Base-Base interactions energy: -41.743 where: short stacking energy: -31.955 Base-Backbone interact. energy: 0.616 local terms energy: -72.773891 where: bonds (distance) C4'-P energy: -12.149 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -3.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -103.827369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.827369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.827369 (E_RNA) where: Base-Base interactions energy: -43.017 where: short stacking energy: -31.002 Base-Backbone interact. energy: -0.255 local terms energy: -60.555663 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -8.516 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: 4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -404.013288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.013288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.013288 (E_RNA) where: Base-Base interactions energy: -270.451 where: short stacking energy: -127.743 Base-Backbone interact. energy: -0.432 local terms energy: -133.129544 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -385.511024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.511024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.511024 (E_RNA) where: Base-Base interactions energy: -258.763 where: short stacking energy: -119.041 Base-Backbone interact. energy: -0.032 local terms energy: -126.716926 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -27.553 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -382.546549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546549 (E_RNA) where: Base-Base interactions energy: -265.720 where: short stacking energy: -117.207 Base-Backbone interact. energy: -0.277 local terms energy: -116.549469 where: bonds (distance) C4'-P energy: -16.210 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -16.590 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -371.527987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.527987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.527987 (E_RNA) where: Base-Base interactions energy: -246.049 where: short stacking energy: -111.194 Base-Backbone interact. energy: 0.151 local terms energy: -125.630159 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -37.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -329.684987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.684987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.684987 (E_RNA) where: Base-Base interactions energy: -227.844 where: short stacking energy: -79.357 Base-Backbone interact. energy: -0.410 local terms energy: -101.431704 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -21.447 flat angles C4'-P-C4' energy: -19.191 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -22.866 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -302.434234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.434234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.434234 (E_RNA) where: Base-Base interactions energy: -207.485 where: short stacking energy: -94.695 Base-Backbone interact. energy: -0.002 local terms energy: -94.947121 where: bonds (distance) C4'-P energy: -8.807 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -135.019628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.019628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.019628 (E_RNA) where: Base-Base interactions energy: -60.280 where: short stacking energy: -51.086 Base-Backbone interact. energy: -0.451 local terms energy: -74.288278 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -20.005 flat angles P-C4'-P energy: -15.074 tors. eta vs tors. theta energy: -5.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -124.381021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.381021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.381021 (E_RNA) where: Base-Base interactions energy: -46.123 where: short stacking energy: -35.375 Base-Backbone interact. energy: -1.559 local terms energy: -76.699034 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -15.253 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: 9, replica: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -115.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.970301 (E_RNA) where: Base-Base interactions energy: -42.743 where: short stacking energy: -39.984 Base-Backbone interact. energy: 3.072 local terms energy: -76.299434 where: bonds (distance) C4'-P energy: -15.956 bonds (distance) P-C4' energy: -16.111 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -14.420 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -130.698223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.698223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.698223 (E_RNA) where: Base-Base interactions energy: -58.649 where: short stacking energy: -36.915 Base-Backbone interact. energy: -1.717 local terms energy: -70.332612 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -5.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -387.225396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.225396 (E_RNA) where: Base-Base interactions energy: -259.556 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.029 local terms energy: -127.640132 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -378.208222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208222 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -117.400 Base-Backbone interact. energy: -0.880 local terms energy: -117.650559 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -16.566 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: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -381.471437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.471437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.471437 (E_RNA) where: Base-Base interactions energy: -262.750 where: short stacking energy: -121.945 Base-Backbone interact. energy: -0.198 local terms energy: -118.522651 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -34.251 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: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -363.133898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.133898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.133898 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -108.097 Base-Backbone interact. energy: -0.631 local terms energy: -112.183788 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -13.762 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -36.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -337.421299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421299 (E_RNA) where: Base-Base interactions energy: -242.284 where: short stacking energy: -94.630 Base-Backbone interact. energy: 0.090 local terms energy: -95.227219 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -14.737 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -15.727 tors. eta vs tors. theta energy: -23.995 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: 90 Temperature: 1.150000 Total energy: -306.742268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.742268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.742268 (E_RNA) where: Base-Base interactions energy: -215.219 where: short stacking energy: -86.020 Base-Backbone interact. energy: -0.703 local terms energy: -90.820276 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -15.602 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.977 tors. eta vs tors. theta energy: -26.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -147.915104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.915104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.915104 (E_RNA) where: Base-Base interactions energy: -60.676 where: short stacking energy: -52.237 Base-Backbone interact. energy: 0.354 local terms energy: -87.593421 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -12.841 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: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -122.257884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.257884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.257884 (E_RNA) where: Base-Base interactions energy: -46.277 where: short stacking energy: -43.567 Base-Backbone interact. energy: -0.508 local terms energy: -75.472657 where: bonds (distance) C4'-P energy: -10.249 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -19.937 flat angles P-C4'-P energy: -13.951 tors. eta vs tors. theta energy: -7.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -119.024273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.024273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.024273 (E_RNA) where: Base-Base interactions energy: -47.066 where: short stacking energy: -41.514 Base-Backbone interact. energy: -0.493 local terms energy: -71.465434 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -4.840 tors. eta vs tors. theta energy: -6.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -109.733945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.733945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.733945 (E_RNA) where: Base-Base interactions energy: -43.307 where: short stacking energy: -27.455 Base-Backbone interact. energy: 0.203 local terms energy: -66.629885 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -17.407 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: 0.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -383.405290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.405290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.405290 (E_RNA) where: Base-Base interactions energy: -254.877 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.248 local terms energy: -128.280081 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -31.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -388.265987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.265987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.265987 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -115.032 Base-Backbone interact. energy: -0.002 local terms energy: -129.838344 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -20.289 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -383.721150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.721150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.721150 (E_RNA) where: Base-Base interactions energy: -261.048 where: short stacking energy: -117.070 Base-Backbone interact. energy: -0.591 local terms energy: -122.082424 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -14.968 tors. eta vs tors. theta energy: -35.060 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: 4, replica: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -340.388067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.388067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.388067 (E_RNA) where: Base-Base interactions energy: -236.975 where: short stacking energy: -97.128 Base-Backbone interact. energy: -0.223 local terms energy: -103.190247 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -29.251 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -356.137776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.137776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.137776 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.004 local terms energy: -113.774379 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -18.221 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -32.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -317.348413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.348413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.348413 (E_RNA) where: Base-Base interactions energy: -211.834 where: short stacking energy: -84.758 Base-Backbone interact. energy: -0.058 local terms energy: -105.456439 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -24.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -148.388890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.388890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.388890 (E_RNA) where: Base-Base interactions energy: -61.700 where: short stacking energy: -51.237 Base-Backbone interact. energy: -0.281 local terms energy: -86.407829 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -13.780 tors. eta vs tors. theta energy: -10.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -126.080256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.080256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.080256 (E_RNA) where: Base-Base interactions energy: -40.000 where: short stacking energy: -36.713 Base-Backbone interact. energy: -0.143 local terms energy: -85.936828 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -9.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -124.846258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.846258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.846258 (E_RNA) where: Base-Base interactions energy: -52.275 where: short stacking energy: -52.275 Base-Backbone interact. energy: 0.659 local terms energy: -73.230195 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -18.420 flat angles C4'-P-C4' energy: -16.359 flat angles P-C4'-P energy: -12.186 tors. eta vs tors. theta energy: -8.155 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: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -131.910568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.910568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.910568 (E_RNA) where: Base-Base interactions energy: -62.802 where: short stacking energy: -46.679 Base-Backbone interact. energy: 3.275 local terms energy: -72.384125 where: bonds (distance) C4'-P energy: -14.059 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -5.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -394.840342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.840342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.840342 (E_RNA) where: Base-Base interactions energy: -268.587 where: short stacking energy: -120.101 Base-Backbone interact. energy: -0.017 local terms energy: -126.236816 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -12.489 tors. eta vs tors. theta energy: -38.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -395.787148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.787148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.787148 (E_RNA) where: Base-Base interactions energy: -284.184 where: short stacking energy: -125.230 Base-Backbone interact. energy: -0.291 local terms energy: -111.312468 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.040 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: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -367.672177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.672177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.672177 (E_RNA) where: Base-Base interactions energy: -253.794 where: short stacking energy: -105.858 Base-Backbone interact. energy: -0.622 local terms energy: -113.256558 where: bonds (distance) C4'-P energy: -17.673 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -335.929197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.929197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.929197 (E_RNA) where: Base-Base interactions energy: -221.921 where: short stacking energy: -84.132 Base-Backbone interact. energy: -0.102 local terms energy: -113.905903 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -25.825 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -371.014947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.014947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.014947 (E_RNA) where: Base-Base interactions energy: -248.478 where: short stacking energy: -110.523 Base-Backbone interact. energy: -0.017 local terms energy: -122.520235 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -329.096864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.096864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.096864 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -81.467 Base-Backbone interact. energy: -0.168 local terms energy: -109.227013 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -16.578 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -15.991 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: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -135.681298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.681298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.681298 (E_RNA) where: Base-Base interactions energy: -59.656 where: short stacking energy: -46.589 Base-Backbone interact. energy: 0.802 local terms energy: -76.827776 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -8.527 tors. eta vs tors. theta energy: -5.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -132.806305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.806305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.806305 (E_RNA) where: Base-Base interactions energy: -62.401 where: short stacking energy: -47.629 Base-Backbone interact. energy: 0.356 local terms energy: -70.761061 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -12.023 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -5.142 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: 9, replica: 4 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -110.110425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.110425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.110425 (E_RNA) where: Base-Base interactions energy: -49.879 where: short stacking energy: -37.013 Base-Backbone interact. energy: -0.196 local terms energy: -60.035174 where: bonds (distance) C4'-P energy: -12.510 bonds (distance) P-C4' energy: -18.681 flat angles C4'-P-C4' energy: -19.446 flat angles P-C4'-P energy: -10.206 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: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -110.860483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.860483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860483 (E_RNA) where: Base-Base interactions energy: -40.067 where: short stacking energy: -33.422 Base-Backbone interact. energy: -0.137 local terms energy: -70.656312 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -7.712 tors. eta vs tors. theta energy: -0.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -396.971803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.971803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.971803 (E_RNA) where: Base-Base interactions energy: -260.746 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.261 local terms energy: -135.964300 where: bonds (distance) C4'-P energy: -27.993 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -20.834 tors. eta vs tors. theta energy: -39.672 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: 2 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -400.374015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.374015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.374015 (E_RNA) where: Base-Base interactions energy: -273.788 where: short stacking energy: -121.175 Base-Backbone interact. energy: -2.160 local terms energy: -124.425681 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -38.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -377.786687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.786687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.786687 (E_RNA) where: Base-Base interactions energy: -254.163 where: short stacking energy: -110.790 Base-Backbone interact. energy: -0.501 local terms energy: -123.122694 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -370.518708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.518708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.518708 (E_RNA) where: Base-Base interactions energy: -252.994 where: short stacking energy: -109.479 Base-Backbone interact. energy: -0.096 local terms energy: -117.429326 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -25.002 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -33.412 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: 3 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -324.481939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.481939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.481939 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.676 local terms energy: -110.897203 where: bonds (distance) C4'-P energy: -17.234 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -26.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -329.732549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732549 (E_RNA) where: Base-Base interactions energy: -224.263 where: short stacking energy: -90.392 Base-Backbone interact. energy: -0.016 local terms energy: -105.452743 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -23.450 flat angles P-C4'-P energy: -10.733 tors. eta vs tors. theta energy: -28.109 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: 9 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -143.457342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.457342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.457342 (E_RNA) where: Base-Base interactions energy: -56.228 where: short stacking energy: -53.271 Base-Backbone interact. energy: -0.727 local terms energy: -86.502031 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -7.647 tors. eta vs tors. theta energy: -13.124 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: 8, replica: 4 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -152.962501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.962501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.962501 (E_RNA) where: Base-Base interactions energy: -85.333 where: short stacking energy: -44.782 Base-Backbone interact. energy: -0.289 local terms energy: -67.340124 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -22.261 flat angles P-C4'-P energy: -4.031 tors. eta vs tors. theta energy: -2.225 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: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -120.647323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.647323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.647323 (E_RNA) where: Base-Base interactions energy: -44.057 where: short stacking energy: -35.960 Base-Backbone interact. energy: 0.199 local terms energy: -76.789426 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -17.040 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: -4.693 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: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -102.345223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.345223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.345223 (E_RNA) where: Base-Base interactions energy: -40.357 where: short stacking energy: -21.809 Base-Backbone interact. energy: -0.435 local terms energy: -61.552683 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -3.717 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: 8 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -397.962223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.962223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.962223 (E_RNA) where: Base-Base interactions energy: -276.961 where: short stacking energy: -121.213 Base-Backbone interact. energy: -0.244 local terms energy: -120.756393 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -38.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -390.266481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.266481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.266481 (E_RNA) where: Base-Base interactions energy: -270.493 where: short stacking energy: -123.146 Base-Backbone interact. energy: -0.158 local terms energy: -119.615733 where: bonds (distance) C4'-P energy: -19.472 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -26.726 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -377.895396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.895396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.895396 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.031 local terms energy: -123.358589 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -14.944 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: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -368.816940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.816940 (E_RNA) where: Base-Base interactions energy: -248.690 where: short stacking energy: -115.956 Base-Backbone interact. energy: -0.079 local terms energy: -120.048365 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -35.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -326.212562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.212562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.212562 (E_RNA) where: Base-Base interactions energy: -225.580 where: short stacking energy: -95.951 Base-Backbone interact. energy: -0.312 local terms energy: -100.320993 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -15.780 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -23.872 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: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -310.838803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.838803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.838803 (E_RNA) where: Base-Base interactions energy: -210.853 where: short stacking energy: -87.572 Base-Backbone interact. energy: 0.049 local terms energy: -100.035048 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -22.500 flat angles C4'-P-C4' energy: -19.639 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -21.450 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: 4 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -152.747139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.747139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.747139 (E_RNA) where: Base-Base interactions energy: -80.139 where: short stacking energy: -45.343 Base-Backbone interact. energy: -0.479 local terms energy: -72.128922 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -12.025 flat angles P-C4'-P energy: -16.569 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: 8, replica: 9 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -121.849730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.849730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.849730 (E_RNA) where: Base-Base interactions energy: -44.043 where: short stacking energy: -25.237 Base-Backbone interact. energy: -0.347 local terms energy: -77.459803 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -17.027 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: 0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -157.458522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.458522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.458522 (E_RNA) where: Base-Base interactions energy: -80.243 where: short stacking energy: -34.789 Base-Backbone interact. energy: -0.336 local terms energy: -76.879259 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -2.386 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: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -105.962264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.962264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.962264 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -41.044 Base-Backbone interact. energy: -0.406 local terms energy: -52.884454 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -19.161 flat angles P-C4'-P energy: 2.199 tors. eta vs tors. theta energy: -0.375 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: 1, replica: 8 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -398.141927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.141927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.141927 (E_RNA) where: Base-Base interactions energy: -275.253 where: short stacking energy: -125.389 Base-Backbone interact. energy: -2.463 local terms energy: -120.425845 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -21.453 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -37.503 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: 95 Temperature: 0.950000 Total energy: -375.792984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.792984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.792984 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.425 local terms energy: -122.842113 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -21.116 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: 3, replica: 2 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -373.964852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.964852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.964852 (E_RNA) where: Base-Base interactions energy: -257.294 where: short stacking energy: -115.920 Base-Backbone interact. energy: -1.610 local terms energy: -115.060804 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -14.087 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: 7 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -372.367822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.367822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.367822 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -112.510 Base-Backbone interact. energy: -0.028 local terms energy: -118.861503 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -15.238 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: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -338.115540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.115540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.115540 (E_RNA) where: Base-Base interactions energy: -232.172 where: short stacking energy: -105.247 Base-Backbone interact. energy: 0.034 local terms energy: -105.977456 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -316.483458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.483458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.483458 (E_RNA) where: Base-Base interactions energy: -214.663 where: short stacking energy: -83.530 Base-Backbone interact. energy: -0.425 local terms energy: -101.395688 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -24.210 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: 4 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -173.127760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.127760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.127760 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -52.777 Base-Backbone interact. energy: -0.287 local terms energy: -86.182068 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -18.334 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -3.040 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: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -139.754025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.754025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.754025 (E_RNA) where: Base-Base interactions energy: -46.245 where: short stacking energy: -37.406 Base-Backbone interact. energy: -0.155 local terms energy: -93.353319 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -7.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -119.425838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.425838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.425838 (E_RNA) where: Base-Base interactions energy: -47.304 where: short stacking energy: -38.498 Base-Backbone interact. energy: -0.803 local terms energy: -71.319047 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -15.696 tors. eta vs tors. theta energy: 1.402 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -103.943393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943393 (E_RNA) where: Base-Base interactions energy: -36.990 where: short stacking energy: -35.614 Base-Backbone interact. energy: -0.133 local terms energy: -66.820359 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -16.132 flat angles C4'-P-C4' energy: -9.834 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: -9.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -390.342195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.342195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.342195 (E_RNA) where: Base-Base interactions energy: -270.289 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.375 local terms energy: -119.678225 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -31.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -380.110366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.110366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.110366 (E_RNA) where: Base-Base interactions energy: -261.005 where: short stacking energy: -112.346 Base-Backbone interact. energy: -1.415 local terms energy: -117.690469 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -380.709452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.709452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.709452 (E_RNA) where: Base-Base interactions energy: -266.016 where: short stacking energy: -109.151 Base-Backbone interact. energy: -0.084 local terms energy: -114.609403 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -16.065 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: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -376.579113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.579113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.579113 (E_RNA) where: Base-Base interactions energy: -258.684 where: short stacking energy: -114.198 Base-Backbone interact. energy: -0.058 local terms energy: -117.836462 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -324.731831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.731831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.731831 (E_RNA) where: Base-Base interactions energy: -217.595 where: short stacking energy: -85.721 Base-Backbone interact. energy: -0.107 local terms energy: -107.029489 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -338.892020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.892020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.892020 (E_RNA) where: Base-Base interactions energy: -224.188 where: short stacking energy: -100.546 Base-Backbone interact. energy: -0.093 local terms energy: -114.611614 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -122.538466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.538466 (E_RNA) where: Base-Base interactions energy: -54.580 where: short stacking energy: -45.856 Base-Backbone interact. energy: -0.926 local terms energy: -67.032798 where: bonds (distance) C4'-P energy: -20.433 bonds (distance) P-C4' energy: -17.435 flat angles C4'-P-C4' energy: -13.594 flat angles P-C4'-P energy: -11.719 tors. eta vs tors. theta energy: -3.851 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: 8, replica: 4 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -192.004412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.004412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.004412 (E_RNA) where: Base-Base interactions energy: -105.717 where: short stacking energy: -54.012 Base-Backbone interact. energy: -0.493 local terms energy: -85.794381 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -16.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -104.861198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.861198 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -35.579 Base-Backbone interact. energy: 1.221 local terms energy: -64.532449 where: bonds (distance) C4'-P energy: -12.378 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -14.924 flat angles P-C4'-P energy: -10.723 tors. eta vs tors. theta energy: -3.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -112.788689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.788689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.788689 (E_RNA) where: Base-Base interactions energy: -30.567 where: short stacking energy: -28.094 Base-Backbone interact. energy: -0.833 local terms energy: -81.389604 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -1.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -398.861856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.861856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.861856 (E_RNA) where: Base-Base interactions energy: -271.960 where: short stacking energy: -122.589 Base-Backbone interact. energy: 1.930 local terms energy: -128.832063 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.248 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: 2 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -378.773754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.773754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.773754 (E_RNA) where: Base-Base interactions energy: -252.396 where: short stacking energy: -113.268 Base-Backbone interact. energy: -0.005 local terms energy: -126.373452 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -27.969 flat angles P-C4'-P energy: -20.590 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -392.156176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.156176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.156176 (E_RNA) where: Base-Base interactions energy: -269.236 where: short stacking energy: -114.380 Base-Backbone interact. energy: -0.000 local terms energy: -122.920392 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -23.572 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -33.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -367.143190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.143190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.143190 (E_RNA) where: Base-Base interactions energy: -256.771 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.464 local terms energy: -109.907511 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -30.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -308.026028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.026028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.026028 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -80.165 Base-Backbone interact. energy: -0.219 local terms energy: -94.243673 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -7.287 tors. eta vs tors. theta energy: -19.817 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -339.011296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.011296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.011296 (E_RNA) where: Base-Base interactions energy: -231.705 where: short stacking energy: -93.102 Base-Backbone interact. energy: -0.428 local terms energy: -106.878799 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -18.192 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -131.288041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.288041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.288041 (E_RNA) where: Base-Base interactions energy: -63.459 where: short stacking energy: -46.225 Base-Backbone interact. energy: -0.322 local terms energy: -67.506727 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -9.129 tors. eta vs tors. theta energy: -3.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -186.515495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.515495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.515495 (E_RNA) where: Base-Base interactions energy: -104.090 where: short stacking energy: -51.372 Base-Backbone interact. energy: -0.120 local terms energy: -82.305743 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -16.080 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -11.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -114.125503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.125503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.125503 (E_RNA) where: Base-Base interactions energy: -33.602 where: short stacking energy: -23.029 Base-Backbone interact. energy: 0.849 local terms energy: -81.373178 where: bonds (distance) C4'-P energy: -23.752 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -23.422 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 0.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -121.455188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.455188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.455188 (E_RNA) where: Base-Base interactions energy: -52.050 where: short stacking energy: -45.791 Base-Backbone interact. energy: -0.232 local terms energy: -69.172711 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -1.208 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: 8 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -391.211016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.211016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.211016 (E_RNA) where: Base-Base interactions energy: -262.203 where: short stacking energy: -121.377 Base-Backbone interact. energy: -0.312 local terms energy: -128.696132 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -376.501268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.501268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.501268 (E_RNA) where: Base-Base interactions energy: -257.647 where: short stacking energy: -110.893 Base-Backbone interact. energy: -0.867 local terms energy: -117.986974 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -381.401624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.401624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.401624 (E_RNA) where: Base-Base interactions energy: -263.225 where: short stacking energy: -114.422 Base-Backbone interact. energy: -0.269 local terms energy: -117.907457 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -22.322 flat angles P-C4'-P energy: -18.304 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: 4, replica: 7 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -369.406814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.406814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.406814 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -114.890 Base-Backbone interact. energy: 2.142 local terms energy: -120.920763 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.098 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: 5, replica: 3 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -337.698134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.698134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.698134 (E_RNA) where: Base-Base interactions energy: -233.144 where: short stacking energy: -82.177 Base-Backbone interact. energy: -0.017 local terms energy: -104.536771 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -27.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -303.621255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.621255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.621255 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -95.485 Base-Backbone interact. energy: -0.189 local terms energy: -72.849633 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -4.587 tors. eta vs tors. theta energy: -22.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -208.648932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.648932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.648932 (E_RNA) where: Base-Base interactions energy: -117.155 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.317 local terms energy: -91.177220 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -11.765 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: 9 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -125.536838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.536838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.536838 (E_RNA) where: Base-Base interactions energy: -61.111 where: short stacking energy: -45.850 Base-Backbone interact. energy: -0.728 local terms energy: -63.697289 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -7.017 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -137.827486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.827486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.827486 (E_RNA) where: Base-Base interactions energy: -61.007 where: short stacking energy: -52.958 Base-Backbone interact. energy: -0.294 local terms energy: -76.526562 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -11.899 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -8.523 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: 98 Temperature: 1.350000 Total energy: -132.569376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.569376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.569376 (E_RNA) where: Base-Base interactions energy: -61.986 where: short stacking energy: -44.916 Base-Backbone interact. energy: -0.634 local terms energy: -69.949269 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -6.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -390.025326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.025326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.025326 (E_RNA) where: Base-Base interactions energy: -261.098 where: short stacking energy: -115.453 Base-Backbone interact. energy: -0.515 local terms energy: -128.412983 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -381.901790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.901790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.901790 (E_RNA) where: Base-Base interactions energy: -263.971 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.037 local terms energy: -117.894071 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -35.806 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -380.173253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.173253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.173253 (E_RNA) where: Base-Base interactions energy: -267.245 where: short stacking energy: -113.601 Base-Backbone interact. energy: -0.002 local terms energy: -112.926898 where: bonds (distance) C4'-P energy: -16.901 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -14.342 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: 4, replica: 3 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -354.606295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.606295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.606295 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -101.049 Base-Backbone interact. energy: -0.299 local terms energy: -112.138965 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -21.824 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -30.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -357.048780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.048780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.048780 (E_RNA) where: Base-Base interactions energy: -237.352 where: short stacking energy: -102.321 Base-Backbone interact. energy: -0.168 local terms energy: -119.528337 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.588 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -31.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -277.565243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.565243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.565243 (E_RNA) where: Base-Base interactions energy: -187.578 where: short stacking energy: -66.799 Base-Backbone interact. energy: -0.249 local terms energy: -89.739022 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -7.295 tors. eta vs tors. theta energy: -24.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -211.310923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.310923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.310923 (E_RNA) where: Base-Base interactions energy: -114.608 where: short stacking energy: -65.791 Base-Backbone interact. energy: -0.153 local terms energy: -96.549438 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -19.932 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -11.156 tors. eta vs tors. theta energy: -20.479 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: 9 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -122.438458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.438458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.438458 (E_RNA) where: Base-Base interactions energy: -49.277 where: short stacking energy: -33.820 Base-Backbone interact. energy: -0.146 local terms energy: -73.015222 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -15.606 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -1.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -151.754016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.754016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.754016 (E_RNA) where: Base-Base interactions energy: -76.952 where: short stacking energy: -42.764 Base-Backbone interact. energy: 2.297 local terms energy: -77.098867 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -17.840 flat angles P-C4'-P energy: -13.262 tors. eta vs tors. theta energy: -2.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -116.408755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.408755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.408755 (E_RNA) where: Base-Base interactions energy: -39.468 where: short stacking energy: -31.579 Base-Backbone interact. energy: 0.594 local terms energy: -77.534584 where: bonds (distance) C4'-P energy: -13.797 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -6.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -381.681546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.681546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.681546 (E_RNA) where: Base-Base interactions energy: -261.938 where: short stacking energy: -122.333 Base-Backbone interact. energy: -0.622 local terms energy: -119.121140 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -375.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.872819 (E_RNA) where: Base-Base interactions energy: -260.980 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.121 local terms energy: -114.771273 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -23.829 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -34.897 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: 3, replica: 3 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -345.265687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.265687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.265687 (E_RNA) where: Base-Base interactions energy: -237.186 where: short stacking energy: -91.829 Base-Backbone interact. energy: -0.089 local terms energy: -107.990843 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -23.466 flat angles P-C4'-P energy: -19.649 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: 4, replica: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -371.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026010 (E_RNA) where: Base-Base interactions energy: -259.906 where: short stacking energy: -118.078 Base-Backbone interact. energy: -0.027 local terms energy: -111.093386 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -20.664 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -32.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -369.814709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.814709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.814709 (E_RNA) where: Base-Base interactions energy: -247.442 where: short stacking energy: -114.766 Base-Backbone interact. energy: -0.047 local terms energy: -122.325534 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -272.756813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.756813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.756813 (E_RNA) where: Base-Base interactions energy: -177.472 where: short stacking energy: -83.855 Base-Backbone interact. energy: -0.017 local terms energy: -95.267596 where: bonds (distance) C4'-P energy: -17.031 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -24.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -147.484208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.484208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.484208 (E_RNA) where: Base-Base interactions energy: -64.619 where: short stacking energy: -46.303 Base-Backbone interact. energy: -0.190 local terms energy: -82.675002 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -19.028 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -4.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -204.577797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.577797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.577797 (E_RNA) where: Base-Base interactions energy: -126.062 where: short stacking energy: -77.783 Base-Backbone interact. energy: -0.005 local terms energy: -78.509954 where: bonds (distance) C4'-P energy: -14.003 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -18.768 flat angles P-C4'-P energy: -5.706 tors. eta vs tors. theta energy: -25.303 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: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -132.023603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.023603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.023603 (E_RNA) where: Base-Base interactions energy: -51.178 where: short stacking energy: -48.301 Base-Backbone interact. energy: 2.201 local terms energy: -83.046124 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -6.558 tors. eta vs tors. theta energy: -8.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -119.398707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.398707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.398707 (E_RNA) where: Base-Base interactions energy: -43.532 where: short stacking energy: -42.153 Base-Backbone interact. energy: -0.208 local terms energy: -75.658686 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -12.257 flat angles P-C4'-P energy: -10.438 tors. eta vs tors. theta energy: -11.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -396.790935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.790935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.790935 (E_RNA) where: Base-Base interactions energy: -271.615 where: short stacking energy: -117.586 Base-Backbone interact. energy: -0.713 local terms energy: -124.462851 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.044 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -36.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -397.000334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.000334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.000334 (E_RNA) where: Base-Base interactions energy: -277.117 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.009 local terms energy: -119.874703 where: bonds (distance) C4'-P energy: -14.889 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -40.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -343.124836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.124836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.124836 (E_RNA) where: Base-Base interactions energy: -226.138 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.736 local terms energy: -116.250889 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -33.279 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: 101 Temperature: 1.050000 Total energy: -362.079709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.079709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.079709 (E_RNA) where: Base-Base interactions energy: -243.115 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.014 local terms energy: -118.950467 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.150 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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -368.945254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.945254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.945254 (E_RNA) where: Base-Base interactions energy: -251.658 where: short stacking energy: -117.281 Base-Backbone interact. energy: -0.710 local terms energy: -116.577863 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -14.499 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -257.831018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.831018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.831018 (E_RNA) where: Base-Base interactions energy: -171.161 where: short stacking energy: -73.800 Base-Backbone interact. energy: -0.622 local terms energy: -86.047177 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -20.510 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -7.661 tors. eta vs tors. theta energy: -16.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -134.678448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.678448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.678448 (E_RNA) where: Base-Base interactions energy: -57.462 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.706 local terms energy: -76.510043 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -22.165 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -180.860013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.860013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.860013 (E_RNA) where: Base-Base interactions energy: -97.600 where: short stacking energy: -47.767 Base-Backbone interact. energy: -0.202 local terms energy: -83.057547 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.688 flat angles P-C4'-P energy: -10.206 tors. eta vs tors. theta energy: -7.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -113.090886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.090886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.090886 (E_RNA) where: Base-Base interactions energy: -44.189 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.879 local terms energy: -68.023517 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -15.888 flat angles P-C4'-P energy: -6.841 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: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -121.532040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.532040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.532040 (E_RNA) where: Base-Base interactions energy: -51.461 where: short stacking energy: -51.461 Base-Backbone interact. energy: -0.257 local terms energy: -69.814205 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -391.547167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.547167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.547167 (E_RNA) where: Base-Base interactions energy: -265.997 where: short stacking energy: -118.434 Base-Backbone interact. energy: -0.011 local terms energy: -125.539058 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -32.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -383.209561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.209561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.209561 (E_RNA) where: Base-Base interactions energy: -260.412 where: short stacking energy: -114.454 Base-Backbone interact. energy: -0.139 local terms energy: -122.658578 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -17.303 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: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -378.191050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.191050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.191050 (E_RNA) where: Base-Base interactions energy: -250.083 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.373 local terms energy: -127.735527 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -20.475 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: 4, replica: 3 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -333.649862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.649862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.649862 (E_RNA) where: Base-Base interactions energy: -232.068 where: short stacking energy: -106.783 Base-Backbone interact. energy: -0.002 local terms energy: -101.580072 where: bonds (distance) C4'-P energy: -14.091 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -358.842714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.842714 (E_RNA) where: Base-Base interactions energy: -250.734 where: short stacking energy: -108.136 Base-Backbone interact. energy: -0.087 local terms energy: -108.021443 where: bonds (distance) C4'-P energy: -21.189 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.373 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -32.403 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -286.863602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.863602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.863602 (E_RNA) where: Base-Base interactions energy: -197.847 where: short stacking energy: -81.433 Base-Backbone interact. energy: -0.727 local terms energy: -88.289649 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -14.469 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -19.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -197.391656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.391656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.391656 (E_RNA) where: Base-Base interactions energy: -117.423 where: short stacking energy: -51.912 Base-Backbone interact. energy: -0.345 local terms energy: -79.623073 where: bonds (distance) C4'-P energy: -12.542 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -11.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -126.029277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.029277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.029277 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -45.404 Base-Backbone interact. energy: -0.185 local terms energy: -64.184654 where: bonds (distance) C4'-P energy: -14.850 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -20.582 flat angles P-C4'-P energy: -4.101 tors. eta vs tors. theta energy: -0.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -122.089510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.089510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.089510 (E_RNA) where: Base-Base interactions energy: -40.208 where: short stacking energy: -38.716 Base-Backbone interact. energy: -0.313 local terms energy: -81.567556 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -19.352 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -4.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -105.000394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.000394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.000394 (E_RNA) where: Base-Base interactions energy: -42.904 where: short stacking energy: -38.659 Base-Backbone interact. energy: -0.055 local terms energy: -62.040694 where: bonds (distance) C4'-P energy: -16.426 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -12.345 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -4.065 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: 2 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -390.722283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.722283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.722283 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -124.250 Base-Backbone interact. energy: -0.024 local terms energy: -126.127967 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -395.683372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.683372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.683372 (E_RNA) where: Base-Base interactions energy: -269.484 where: short stacking energy: -111.869 Base-Backbone interact. energy: -0.036 local terms energy: -126.164104 where: bonds (distance) C4'-P energy: -19.229 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -17.791 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: 3, replica: 8 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -377.000730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.000730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.000730 (E_RNA) where: Base-Base interactions energy: -260.486 where: short stacking energy: -109.690 Base-Backbone interact. energy: -0.162 local terms energy: -116.352248 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -35.865 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -364.615056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.615056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.615056 (E_RNA) where: Base-Base interactions energy: -250.733 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.414 local terms energy: -113.468095 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -18.512 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -319.433886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.433886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.433886 (E_RNA) where: Base-Base interactions energy: -206.273 where: short stacking energy: -93.778 Base-Backbone interact. energy: -1.252 local terms energy: -111.909217 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -17.088 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -259.526162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.526162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.526162 (E_RNA) where: Base-Base interactions energy: -165.398 where: short stacking energy: -72.173 Base-Backbone interact. energy: -1.031 local terms energy: -93.096456 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -17.312 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: 7, replica: 4 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -190.168095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.168095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.168095 (E_RNA) where: Base-Base interactions energy: -111.376 where: short stacking energy: -61.310 Base-Backbone interact. energy: -1.039 local terms energy: -77.753312 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: -8.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -138.646005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.646005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.646005 (E_RNA) where: Base-Base interactions energy: -54.099 where: short stacking energy: -51.242 Base-Backbone interact. energy: -0.029 local terms energy: -84.518152 where: bonds (distance) C4'-P energy: -16.018 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -11.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -108.746647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.746647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.746647 (E_RNA) where: Base-Base interactions energy: -39.389 where: short stacking energy: -23.957 Base-Backbone interact. energy: 0.912 local terms energy: -70.270332 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: 6.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -115.400783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.400783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.400783 (E_RNA) where: Base-Base interactions energy: -35.220 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.265 local terms energy: -79.915460 where: bonds (distance) C4'-P energy: -22.933 bonds (distance) P-C4' energy: -22.663 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -3.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -392.723448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723448 (E_RNA) where: Base-Base interactions energy: -262.809 where: short stacking energy: -115.189 Base-Backbone interact. energy: -1.253 local terms energy: -128.661135 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -387.513208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.513208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.513208 (E_RNA) where: Base-Base interactions energy: -269.559 where: short stacking energy: -121.494 Base-Backbone interact. energy: -0.834 local terms energy: -117.119980 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -371.615894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.615894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.615894 (E_RNA) where: Base-Base interactions energy: -247.708 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.110 local terms energy: -123.798096 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -362.621612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.621612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.621612 (E_RNA) where: Base-Base interactions energy: -244.453 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.294 local terms energy: -117.874620 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.367 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: 3 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -316.752823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.752823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.752823 (E_RNA) where: Base-Base interactions energy: -206.207 where: short stacking energy: -91.237 Base-Backbone interact. energy: 0.098 local terms energy: -110.643538 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -27.654 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: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -259.889925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.889925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.889925 (E_RNA) where: Base-Base interactions energy: -167.866 where: short stacking energy: -70.207 Base-Backbone interact. energy: -0.837 local terms energy: -91.186612 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -15.733 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -14.024 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: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -206.686300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.686300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.686300 (E_RNA) where: Base-Base interactions energy: -127.573 where: short stacking energy: -61.019 Base-Backbone interact. energy: -1.388 local terms energy: -77.725088 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -10.198 tors. eta vs tors. theta energy: -9.690 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: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -122.077059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.077059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.077059 (E_RNA) where: Base-Base interactions energy: -43.709 where: short stacking energy: -43.709 Base-Backbone interact. energy: -0.232 local terms energy: -78.135903 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -7.838 tors. eta vs tors. theta energy: -6.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -118.232162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.232162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.232162 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -35.115 Base-Backbone interact. energy: 1.392 local terms energy: -79.586261 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -21.035 flat angles C4'-P-C4' energy: -17.355 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: -1.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -115.811511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811511 (E_RNA) where: Base-Base interactions energy: -43.105 where: short stacking energy: -43.105 Base-Backbone interact. energy: -0.242 local terms energy: -72.464523 where: bonds (distance) C4'-P energy: -18.407 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -1.772 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: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -400.553485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.553485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.553485 (E_RNA) where: Base-Base interactions energy: -261.913 where: short stacking energy: -117.947 Base-Backbone interact. energy: 0.413 local terms energy: -139.053526 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -27.010 flat angles C4'-P-C4' energy: -26.351 flat angles P-C4'-P energy: -21.278 tors. eta vs tors. theta energy: -40.430 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: 2, replica: 2 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -379.150956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.150956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.150956 (E_RNA) where: Base-Base interactions energy: -252.234 where: short stacking energy: -112.464 Base-Backbone interact. energy: -0.332 local terms energy: -126.584986 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.463 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -379.747761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.747761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.747761 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.820 local terms energy: -122.850611 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -369.172321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.172321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.172321 (E_RNA) where: Base-Base interactions energy: -241.195 where: short stacking energy: -109.683 Base-Backbone interact. energy: -0.000 local terms energy: -127.976970 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -20.215 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -35.663 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: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -326.621354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.621354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.621354 (E_RNA) where: Base-Base interactions energy: -222.679 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.007 local terms energy: -103.935075 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -25.203 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: 5 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -248.646715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.646715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.646715 (E_RNA) where: Base-Base interactions energy: -162.278 where: short stacking energy: -71.525 Base-Backbone interact. energy: -0.751 local terms energy: -85.618014 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.554 tors. eta vs tors. theta energy: -15.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -183.551778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.551778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.551778 (E_RNA) where: Base-Base interactions energy: -97.091 where: short stacking energy: -57.236 Base-Backbone interact. energy: -1.081 local terms energy: -85.379172 where: bonds (distance) C4'-P energy: -12.498 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -12.210 tors. eta vs tors. theta energy: -13.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -123.645258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.645258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.645258 (E_RNA) where: Base-Base interactions energy: -55.286 where: short stacking energy: -42.365 Base-Backbone interact. energy: 0.518 local terms energy: -68.877475 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -10.856 flat angles P-C4'-P energy: -9.848 tors. eta vs tors. theta energy: -9.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -134.920818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.920818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.920818 (E_RNA) where: Base-Base interactions energy: -64.510 where: short stacking energy: -44.739 Base-Backbone interact. energy: -0.261 local terms energy: -70.149518 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -10.532 tors. eta vs tors. theta energy: -5.155 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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -98.343718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.343718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.343718 (E_RNA) where: Base-Base interactions energy: -26.441 where: short stacking energy: -26.275 Base-Backbone interact. energy: 2.791 local terms energy: -74.693738 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.336 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: 0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -395.615029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.615029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.615029 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -118.960 Base-Backbone interact. energy: 0.956 local terms energy: -132.598401 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -37.721 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: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -380.002654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.002654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002654 (E_RNA) where: Base-Base interactions energy: -250.754 where: short stacking energy: -110.841 Base-Backbone interact. energy: -0.750 local terms energy: -128.498265 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.558 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: 8 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -374.979544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.979544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.979544 (E_RNA) where: Base-Base interactions energy: -255.654 where: short stacking energy: -110.046 Base-Backbone interact. energy: -0.008 local terms energy: -119.317061 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -18.542 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -370.391313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.391313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.391313 (E_RNA) where: Base-Base interactions energy: -255.875 where: short stacking energy: -114.534 Base-Backbone interact. energy: -0.419 local terms energy: -114.098221 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -10.623 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -322.525919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.525919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.525919 (E_RNA) where: Base-Base interactions energy: -218.147 where: short stacking energy: -93.988 Base-Backbone interact. energy: -1.198 local terms energy: -103.180939 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -20.106 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -29.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -248.944523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.944523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.944523 (E_RNA) where: Base-Base interactions energy: -164.170 where: short stacking energy: -75.240 Base-Backbone interact. energy: -0.595 local terms energy: -84.179972 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -15.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -128.377091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.377091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.377091 (E_RNA) where: Base-Base interactions energy: -45.196 where: short stacking energy: -39.881 Base-Backbone interact. energy: -0.081 local terms energy: -83.100627 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -14.077 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -7.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -180.395191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.395191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.395191 (E_RNA) where: Base-Base interactions energy: -93.741 where: short stacking energy: -51.177 Base-Backbone interact. energy: -0.193 local terms energy: -86.461003 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -12.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -109.710578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.710578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.710578 (E_RNA) where: Base-Base interactions energy: -47.718 where: short stacking energy: -41.130 Base-Backbone interact. energy: -0.451 local terms energy: -61.542499 where: bonds (distance) C4'-P energy: -15.448 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -17.150 flat angles P-C4'-P energy: -9.056 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: 10, replica: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -108.362193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.362193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362193 (E_RNA) where: Base-Base interactions energy: -43.523 where: short stacking energy: -41.768 Base-Backbone interact. energy: -0.518 local terms energy: -64.321537 where: bonds (distance) C4'-P energy: -15.634 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -6.090 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -395.811789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.811789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.811789 (E_RNA) where: Base-Base interactions energy: -273.375 where: short stacking energy: -124.107 Base-Backbone interact. energy: -0.596 local terms energy: -121.840748 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -33.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -388.504744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.504744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.504744 (E_RNA) where: Base-Base interactions energy: -266.024 where: short stacking energy: -125.646 Base-Backbone interact. energy: -0.592 local terms energy: -121.888539 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -36.330 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: 3, replica: 8 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -389.884777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.884777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.884777 (E_RNA) where: Base-Base interactions energy: -268.178 where: short stacking energy: -123.413 Base-Backbone interact. energy: 0.505 local terms energy: -122.212375 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -37.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -372.338409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.338409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.338409 (E_RNA) where: Base-Base interactions energy: -261.210 where: short stacking energy: -115.113 Base-Backbone interact. energy: -0.003 local terms energy: -111.124708 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -22.985 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -33.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -327.555121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555121 (E_RNA) where: Base-Base interactions energy: -215.568 where: short stacking energy: -94.335 Base-Backbone interact. energy: -0.385 local terms energy: -111.601687 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -30.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -263.619556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.619556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.619556 (E_RNA) where: Base-Base interactions energy: -170.797 where: short stacking energy: -74.886 Base-Backbone interact. energy: -0.485 local terms energy: -92.337383 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -17.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -134.160145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.160145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.160145 (E_RNA) where: Base-Base interactions energy: -64.942 where: short stacking energy: -38.127 Base-Backbone interact. energy: -0.347 local terms energy: -68.870472 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -18.868 flat angles P-C4'-P energy: -8.679 tors. eta vs tors. theta energy: -1.700 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: 4 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -159.153492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.153492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.153492 (E_RNA) where: Base-Base interactions energy: -87.574 where: short stacking energy: -35.482 Base-Backbone interact. energy: 0.233 local terms energy: -71.812359 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: 2.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -116.870403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.870403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.870403 (E_RNA) where: Base-Base interactions energy: -40.518 where: short stacking energy: -35.251 Base-Backbone interact. energy: 0.469 local terms energy: -76.821685 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -18.357 flat angles P-C4'-P energy: -8.282 tors. eta vs tors. theta energy: -9.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -108.776403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.776403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.776403 (E_RNA) where: Base-Base interactions energy: -41.066 where: short stacking energy: -31.191 Base-Backbone interact. energy: 0.129 local terms energy: -67.839406 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -18.900 flat angles P-C4'-P energy: -8.466 tors. eta vs tors. theta energy: 1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -385.126269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.126269 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.424 local terms energy: -122.604448 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -34.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -387.067095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.067095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.067095 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -123.955 Base-Backbone interact. energy: -0.414 local terms energy: -119.318154 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -20.741 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: 8 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -383.768637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768637 (E_RNA) where: Base-Base interactions energy: -261.587 where: short stacking energy: -120.444 Base-Backbone interact. energy: -0.624 local terms energy: -121.557982 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -360.159363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.159363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.159363 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -112.207 Base-Backbone interact. energy: -0.047 local terms energy: -111.225935 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -32.481 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: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -338.697790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.697790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.697790 (E_RNA) where: Base-Base interactions energy: -229.806 where: short stacking energy: -97.296 Base-Backbone interact. energy: -0.038 local terms energy: -108.853958 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.149 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: 108 Temperature: 1.150000 Total energy: -260.477897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.477897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.477897 (E_RNA) where: Base-Base interactions energy: -157.358 where: short stacking energy: -81.129 Base-Backbone interact. energy: -0.128 local terms energy: -102.991587 where: bonds (distance) C4'-P energy: -18.118 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -22.337 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -20.396 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: 108 Temperature: 1.200000 Total energy: -123.708099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.708099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.708099 (E_RNA) where: Base-Base interactions energy: -39.623 where: short stacking energy: -33.343 Base-Backbone interact. energy: 2.011 local terms energy: -86.096298 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -28.610 flat angles C4'-P-C4' energy: -20.320 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -1.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -121.203582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.203582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.203582 (E_RNA) where: Base-Base interactions energy: -53.495 where: short stacking energy: -45.101 Base-Backbone interact. energy: 1.582 local terms energy: -69.290772 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -13.894 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -9.984 tors. eta vs tors. theta energy: -2.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -118.354212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.354212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.354212 (E_RNA) where: Base-Base interactions energy: -30.804 where: short stacking energy: -27.015 Base-Backbone interact. energy: -1.307 local terms energy: -86.243460 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -17.402 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -113.775895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.775895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.775895 (E_RNA) where: Base-Base interactions energy: -44.173 where: short stacking energy: -30.553 Base-Backbone interact. energy: -0.548 local terms energy: -69.054286 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -18.184 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -0.362 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: 109 Temperature: 0.900000 Total energy: -389.453139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.453139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.453139 (E_RNA) where: Base-Base interactions energy: -262.316 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.025 local terms energy: -127.111751 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -37.334 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: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -383.210945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.210945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.210945 (E_RNA) where: Base-Base interactions energy: -262.634 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.283 local terms energy: -120.294382 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -381.768347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.768347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.768347 (E_RNA) where: Base-Base interactions energy: -255.451 where: short stacking energy: -122.590 Base-Backbone interact. energy: -0.171 local terms energy: -126.146625 where: bonds (distance) C4'-P energy: -25.679 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -26.753 flat angles P-C4'-P energy: -14.861 tors. eta vs tors. theta energy: -39.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -361.908940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.908940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.908940 (E_RNA) where: Base-Base interactions energy: -245.247 where: short stacking energy: -105.030 Base-Backbone interact. energy: -0.490 local terms energy: -116.171524 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -30.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -348.804014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.804014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.804014 (E_RNA) where: Base-Base interactions energy: -231.677 where: short stacking energy: -97.290 Base-Backbone interact. energy: -0.178 local terms energy: -116.949137 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -31.490 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: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -269.636874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.636874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.636874 (E_RNA) where: Base-Base interactions energy: -169.146 where: short stacking energy: -67.685 Base-Backbone interact. energy: -0.994 local terms energy: -99.497210 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -24.804 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -19.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -135.471253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.471253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.471253 (E_RNA) where: Base-Base interactions energy: -55.065 where: short stacking energy: -55.065 Base-Backbone interact. energy: -0.651 local terms energy: -79.754622 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -20.033 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -13.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -114.906300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.906300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.906300 (E_RNA) where: Base-Base interactions energy: -43.312 where: short stacking energy: -35.329 Base-Backbone interact. energy: 0.754 local terms energy: -72.347771 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: 3.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.031468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.031468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.031468 (E_RNA) where: Base-Base interactions energy: -57.917 where: short stacking energy: -36.406 Base-Backbone interact. energy: -2.385 local terms energy: -62.729013 where: bonds (distance) C4'-P energy: -17.513 bonds (distance) P-C4' energy: -22.576 flat angles C4'-P-C4' energy: -5.643 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -4.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -111.688336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.688336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.688336 (E_RNA) where: Base-Base interactions energy: -41.410 where: short stacking energy: -27.481 Base-Backbone interact. energy: -0.644 local terms energy: -69.635002 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -17.888 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: 0.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -392.215141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.215141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.215141 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.791 local terms energy: -128.050378 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -23.182 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -20.302 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: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -380.208436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.208436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.208436 (E_RNA) where: Base-Base interactions energy: -258.625 where: short stacking energy: -118.092 Base-Backbone interact. energy: -0.220 local terms energy: -121.363989 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.404 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: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -384.357452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.357452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.357452 (E_RNA) where: Base-Base interactions energy: -264.520 where: short stacking energy: -118.908 Base-Backbone interact. energy: 0.267 local terms energy: -120.104194 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -15.232 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -367.091378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.091378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.091378 (E_RNA) where: Base-Base interactions energy: -250.101 where: short stacking energy: -106.895 Base-Backbone interact. energy: -0.001 local terms energy: -116.989948 where: bonds (distance) C4'-P energy: -12.642 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -317.305218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.305218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.305218 (E_RNA) where: Base-Base interactions energy: -210.301 where: short stacking energy: -91.324 Base-Backbone interact. energy: -0.194 local terms energy: -106.809598 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -11.863 tors. eta vs tors. theta energy: -23.427 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: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -256.535016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.535016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.535016 (E_RNA) where: Base-Base interactions energy: -169.102 where: short stacking energy: -75.352 Base-Backbone interact. energy: -0.187 local terms energy: -87.245946 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -10.472 tors. eta vs tors. theta energy: -22.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -124.367087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.367087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.367087 (E_RNA) where: Base-Base interactions energy: -44.419 where: short stacking energy: -44.419 Base-Backbone interact. energy: -0.039 local terms energy: -79.908885 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -4.540 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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -121.292881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.292881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.292881 (E_RNA) where: Base-Base interactions energy: -46.981 where: short stacking energy: -42.064 Base-Backbone interact. energy: -0.158 local terms energy: -74.153718 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -18.896 flat angles P-C4'-P energy: -6.031 tors. eta vs tors. theta energy: -7.627 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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -108.620313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.620313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.620313 (E_RNA) where: Base-Base interactions energy: -34.743 where: short stacking energy: -26.114 Base-Backbone interact. energy: 0.122 local terms energy: -73.999222 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -0.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -103.330123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.330123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.330123 (E_RNA) where: Base-Base interactions energy: -32.331 where: short stacking energy: -27.728 Base-Backbone interact. energy: -0.157 local terms energy: -70.842786 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -12.242 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: 0.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -399.488748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.488748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.488748 (E_RNA) where: Base-Base interactions energy: -269.751 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.003 local terms energy: -129.734590 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -17.817 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -386.813398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.813398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.813398 (E_RNA) where: Base-Base interactions energy: -262.296 where: short stacking energy: -119.778 Base-Backbone interact. energy: 0.045 local terms energy: -124.561922 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -20.094 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -36.260 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: 3, replica: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -378.490904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.490904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.490904 (E_RNA) where: Base-Base interactions energy: -252.480 where: short stacking energy: -119.148 Base-Backbone interact. energy: -0.296 local terms energy: -125.714497 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -27.647 flat angles P-C4'-P energy: -17.980 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -367.572771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.572771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572771 (E_RNA) where: Base-Base interactions energy: -257.863 where: short stacking energy: -112.245 Base-Backbone interact. energy: -0.882 local terms energy: -108.827391 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -15.010 flat angles C4'-P-C4' energy: -19.281 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -31.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -312.552835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.552835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.552835 (E_RNA) where: Base-Base interactions energy: -205.887 where: short stacking energy: -85.471 Base-Backbone interact. energy: -0.386 local terms energy: -106.280278 where: bonds (distance) C4'-P energy: -20.118 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -22.931 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: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -310.739809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.739809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.739809 (E_RNA) where: Base-Base interactions energy: -208.076 where: short stacking energy: -88.752 Base-Backbone interact. energy: -0.097 local terms energy: -102.566572 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -16.114 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: 4 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -147.310059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.310059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.310059 (E_RNA) where: Base-Base interactions energy: -67.532 where: short stacking energy: -61.984 Base-Backbone interact. energy: 1.476 local terms energy: -81.254069 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -10.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -120.393857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.393857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.393857 (E_RNA) where: Base-Base interactions energy: -43.055 where: short stacking energy: -43.055 Base-Backbone interact. energy: 1.175 local terms energy: -78.513640 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -14.222 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: 9, replica: 9 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -114.928933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.928933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.928933 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -45.084 Base-Backbone interact. energy: -0.523 local terms energy: -67.338151 where: bonds (distance) C4'-P energy: -16.560 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -6.227 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -113.668444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.668444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.668444 (E_RNA) where: Base-Base interactions energy: -62.579 where: short stacking energy: -23.857 Base-Backbone interact. energy: -0.235 local terms energy: -50.853924 where: bonds (distance) C4'-P energy: -9.642 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -10.449 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: 1.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -397.192260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.192260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.192260 (E_RNA) where: Base-Base interactions energy: -269.372 where: short stacking energy: -125.735 Base-Backbone interact. energy: -0.003 local terms energy: -127.817172 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -387.034280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.034280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.034280 (E_RNA) where: Base-Base interactions energy: -262.312 where: short stacking energy: -120.781 Base-Backbone interact. energy: -0.326 local terms energy: -124.396090 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -36.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -383.330426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.330426 (E_RNA) where: Base-Base interactions energy: -261.493 where: short stacking energy: -122.315 Base-Backbone interact. energy: -0.003 local terms energy: -121.835062 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -375.430204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.430204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.430204 (E_RNA) where: Base-Base interactions energy: -257.957 where: short stacking energy: -123.156 Base-Backbone interact. energy: -0.712 local terms energy: -116.760922 where: bonds (distance) C4'-P energy: -23.258 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -36.526 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: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -327.348862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.348862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.348862 (E_RNA) where: Base-Base interactions energy: -216.640 where: short stacking energy: -89.871 Base-Backbone interact. energy: -0.081 local terms energy: -110.627625 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -12.661 tors. eta vs tors. theta energy: -28.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -300.317418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.317418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.317418 (E_RNA) where: Base-Base interactions energy: -190.601 where: short stacking energy: -85.417 Base-Backbone interact. energy: -0.423 local terms energy: -109.293685 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -14.745 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: 7, replica: 6 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -122.569187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.569187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.569187 (E_RNA) where: Base-Base interactions energy: -45.786 where: short stacking energy: -41.412 Base-Backbone interact. energy: -0.372 local terms energy: -76.411470 where: bonds (distance) C4'-P energy: -21.350 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -17.261 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -0.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -139.822875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.822875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.822875 (E_RNA) where: Base-Base interactions energy: -67.611 where: short stacking energy: -41.363 Base-Backbone interact. energy: -0.459 local terms energy: -71.753189 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -9.791 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: 1 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -114.898689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.898689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.898689 (E_RNA) where: Base-Base interactions energy: -43.452 where: short stacking energy: -40.373 Base-Backbone interact. energy: -0.056 local terms energy: -71.390394 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -4.742 tors. eta vs tors. theta energy: -5.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -127.926834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.926834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.926834 (E_RNA) where: Base-Base interactions energy: -52.110 where: short stacking energy: -39.354 Base-Backbone interact. energy: -0.256 local terms energy: -75.561169 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -7.261 tors. eta vs tors. theta energy: -5.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -397.787975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.787975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.787975 (E_RNA) where: Base-Base interactions energy: -270.925 where: short stacking energy: -124.381 Base-Backbone interact. energy: -0.641 local terms energy: -126.221641 where: bonds (distance) C4'-P energy: -25.913 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -38.059 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: 2 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -391.326499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.326499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326499 (E_RNA) where: Base-Base interactions energy: -267.616 where: short stacking energy: -124.471 Base-Backbone interact. energy: -0.482 local terms energy: -123.228060 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.018 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: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -381.164304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.164304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.164304 (E_RNA) where: Base-Base interactions energy: -261.157 where: short stacking energy: -116.977 Base-Backbone interact. energy: -0.299 local terms energy: -119.708953 where: bonds (distance) C4'-P energy: -17.667 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -36.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -338.765396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.765396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.765396 (E_RNA) where: Base-Base interactions energy: -229.850 where: short stacking energy: -88.898 Base-Backbone interact. energy: -0.892 local terms energy: -108.024017 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -15.062 tors. eta vs tors. theta energy: -26.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -359.525955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.525955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525955 (E_RNA) where: Base-Base interactions energy: -245.731 where: short stacking energy: -103.667 Base-Backbone interact. energy: -0.652 local terms energy: -113.143452 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.862 tors. eta vs tors. theta energy: -33.710 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: 6, replica: 3 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -320.546866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.546866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.546866 (E_RNA) where: Base-Base interactions energy: -218.928 where: short stacking energy: -83.159 Base-Backbone interact. energy: -0.721 local terms energy: -100.898042 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -22.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -132.524451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.524451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.524451 (E_RNA) where: Base-Base interactions energy: -57.843 where: short stacking energy: -45.349 Base-Backbone interact. energy: -0.223 local terms energy: -74.458448 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -20.213 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: 2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -116.405492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.405492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.405492 (E_RNA) where: Base-Base interactions energy: -43.043 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.252 local terms energy: -73.111041 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -10.973 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: 9, replica: 1 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -111.232071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.232071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.232071 (E_RNA) where: Base-Base interactions energy: -40.696 where: short stacking energy: -39.327 Base-Backbone interact. energy: 0.113 local terms energy: -70.649428 where: bonds (distance) C4'-P energy: -11.562 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -0.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -110.347123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.347123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.347123 (E_RNA) where: Base-Base interactions energy: -36.943 where: short stacking energy: -30.426 Base-Backbone interact. energy: -2.047 local terms energy: -71.356808 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -15.293 flat angles P-C4'-P energy: -12.964 tors. eta vs tors. theta energy: -2.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -386.352175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.352175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.352175 (E_RNA) where: Base-Base interactions energy: -268.022 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.150 local terms energy: -118.179277 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -22.371 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -34.320 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: 2, replica: 2 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -370.319065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.319065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.319065 (E_RNA) where: Base-Base interactions energy: -244.853 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.332 local terms energy: -125.134044 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -34.826 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: 7 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -372.947058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.947058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.947058 (E_RNA) where: Base-Base interactions energy: -241.607 where: short stacking energy: -99.881 Base-Backbone interact. energy: -0.449 local terms energy: -130.890744 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.049 tors. eta vs tors. theta energy: -33.950 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: 5 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -348.785201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.785201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.785201 (E_RNA) where: Base-Base interactions energy: -238.352 where: short stacking energy: -103.893 Base-Backbone interact. energy: -0.234 local terms energy: -110.199275 where: bonds (distance) C4'-P energy: -15.674 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -34.209 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: 5, replica: 8 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -360.638181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.638181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.638181 (E_RNA) where: Base-Base interactions energy: -245.676 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.075 local terms energy: -114.887160 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -13.199 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: 6, replica: 3 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -328.857704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.857704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.857704 (E_RNA) where: Base-Base interactions energy: -244.539 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.208 local terms energy: -84.111461 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -12.420 flat angles C4'-P-C4' energy: -15.323 flat angles P-C4'-P energy: -9.310 tors. eta vs tors. theta energy: -27.606 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: 114 Temperature: 1.200000 Total energy: -135.140562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.140562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.140562 (E_RNA) where: Base-Base interactions energy: -57.950 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.290 local terms energy: -76.900992 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -6.327 flat angles P-C4'-P energy: -16.202 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: 4 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -117.830548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.830548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.830548 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -28.979 Base-Backbone interact. energy: -0.263 local terms energy: -65.035885 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -12.857 flat angles P-C4'-P energy: -13.518 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: 9, replica: 9 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -122.117749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.117749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.117749 (E_RNA) where: Base-Base interactions energy: -36.952 where: short stacking energy: -37.269 Base-Backbone interact. energy: -0.355 local terms energy: -84.810416 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -11.360 tors. eta vs tors. theta energy: -7.300 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: 1 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -117.649394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.649394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.649394 (E_RNA) where: Base-Base interactions energy: -52.202 where: short stacking energy: -27.142 Base-Backbone interact. energy: -0.354 local terms energy: -65.093886 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -16.369 flat angles C4'-P-C4' energy: -18.969 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -3.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -390.220847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.220847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.220847 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -118.109 Base-Backbone interact. energy: -0.281 local terms energy: -122.449014 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -35.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -373.956913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.956913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.956913 (E_RNA) where: Base-Base interactions energy: -253.910 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.637 local terms energy: -119.410264 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -373.450862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.450862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.450862 (E_RNA) where: Base-Base interactions energy: -252.393 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.024 local terms energy: -121.034323 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -328.822074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.822074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.822074 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -93.004 Base-Backbone interact. energy: -0.885 local terms energy: -113.036149 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -324.486970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.486970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.486970 (E_RNA) where: Base-Base interactions energy: -216.695 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.107 local terms energy: -107.685070 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -23.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -331.910114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.910114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.910114 (E_RNA) where: Base-Base interactions energy: -231.378 where: short stacking energy: -90.016 Base-Backbone interact. energy: -0.785 local terms energy: -99.747061 where: bonds (distance) C4'-P energy: -14.870 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -11.822 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -151.067762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.067762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.067762 (E_RNA) where: Base-Base interactions energy: -74.105 where: short stacking energy: -56.971 Base-Backbone interact. energy: 0.121 local terms energy: -77.083244 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -12.948 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: -10.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -121.162504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.162504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.162504 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -32.693 Base-Backbone interact. energy: -0.154 local terms energy: -74.604005 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -6.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -129.852385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.852385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.852385 (E_RNA) where: Base-Base interactions energy: -63.466 where: short stacking energy: -46.842 Base-Backbone interact. energy: -0.313 local terms energy: -66.073300 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -6.407 tors. eta vs tors. theta energy: -2.755 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: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -114.528910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.528910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.528910 (E_RNA) where: Base-Base interactions energy: -50.334 where: short stacking energy: -48.935 Base-Backbone interact. energy: -0.136 local terms energy: -64.058773 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -15.640 flat angles C4'-P-C4' energy: -16.786 flat angles P-C4'-P energy: -10.115 tors. eta vs tors. theta energy: -5.445 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: 2 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -386.924909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924909 (E_RNA) where: Base-Base interactions energy: -265.308 where: short stacking energy: -120.087 Base-Backbone interact. energy: 0.003 local terms energy: -121.619781 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -18.686 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.684 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -383.201399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.201399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201399 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.303 local terms energy: -129.040593 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -19.761 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -367.612940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.612940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.612940 (E_RNA) where: Base-Base interactions energy: -263.180 where: short stacking energy: -114.666 Base-Backbone interact. energy: -0.254 local terms energy: -104.178710 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -32.487 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: 8 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -369.664065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.664065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.664065 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -111.928 Base-Backbone interact. energy: -0.387 local terms energy: -114.111951 where: bonds (distance) C4'-P energy: -18.100 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -12.821 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -322.068055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.068055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.068055 (E_RNA) where: Base-Base interactions energy: -221.957 where: short stacking energy: -85.958 Base-Backbone interact. energy: -1.074 local terms energy: -99.037463 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -21.655 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -24.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -330.539638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.539638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.539638 (E_RNA) where: Base-Base interactions energy: -216.209 where: short stacking energy: -93.339 Base-Backbone interact. energy: -0.522 local terms energy: -113.808334 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.575 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -19.079 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: 7, replica: 9 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -151.049044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.049044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.049044 (E_RNA) where: Base-Base interactions energy: -72.767 where: short stacking energy: -43.371 Base-Backbone interact. energy: -0.388 local terms energy: -77.894389 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -15.068 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: 8, replica: 6 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -136.841725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.841725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.841725 (E_RNA) where: Base-Base interactions energy: -56.915 where: short stacking energy: -43.446 Base-Backbone interact. energy: -0.204 local terms energy: -79.722442 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -17.515 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -4.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -119.176308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.176308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.176308 (E_RNA) where: Base-Base interactions energy: -48.041 where: short stacking energy: -27.321 Base-Backbone interact. energy: -0.695 local terms energy: -70.440169 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -13.262 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -2.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -98.536910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.536910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.536910 (E_RNA) where: Base-Base interactions energy: -37.731 where: short stacking energy: -24.861 Base-Backbone interact. energy: -0.093 local terms energy: -60.712920 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -18.865 flat angles P-C4'-P energy: -6.361 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: 2 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -387.550619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.550619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.550619 (E_RNA) where: Base-Base interactions energy: -272.067 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.036 local terms energy: -115.448386 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -30.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -360.807521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.807521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.807521 (E_RNA) where: Base-Base interactions energy: -244.207 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.012 local terms energy: -116.589095 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -33.787 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: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -392.834028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.834028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.834028 (E_RNA) where: Base-Base interactions energy: -268.271 where: short stacking energy: -112.758 Base-Backbone interact. energy: -0.095 local terms energy: -124.467436 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.293 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -31.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -365.526205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526205 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -108.346 Base-Backbone interact. energy: -0.056 local terms energy: -113.431038 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -16.274 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -343.465464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.465464 (E_RNA) where: Base-Base interactions energy: -231.866 where: short stacking energy: -101.257 Base-Backbone interact. energy: 0.122 local terms energy: -111.721652 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -12.002 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -333.461465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.461465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.461465 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -93.740 Base-Backbone interact. energy: 0.598 local terms energy: -108.676209 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -29.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -171.325441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.325441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.325441 (E_RNA) where: Base-Base interactions energy: -90.393 where: short stacking energy: -58.806 Base-Backbone interact. energy: -0.135 local terms energy: -80.797663 where: bonds (distance) C4'-P energy: -14.779 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -7.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -135.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.041828 (E_RNA) where: Base-Base interactions energy: -49.040 where: short stacking energy: -41.971 Base-Backbone interact. energy: -0.321 local terms energy: -85.680405 where: bonds (distance) C4'-P energy: -22.844 bonds (distance) P-C4' energy: -25.132 flat angles C4'-P-C4' energy: -21.248 flat angles P-C4'-P energy: -14.771 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: 4 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -124.315986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.315986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.315986 (E_RNA) where: Base-Base interactions energy: -44.210 where: short stacking energy: -27.655 Base-Backbone interact. energy: -0.617 local terms energy: -79.488898 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: 0.690 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: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -102.437307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.437307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.437307 (E_RNA) where: Base-Base interactions energy: -36.297 where: short stacking energy: -36.297 Base-Backbone interact. energy: 0.487 local terms energy: -66.627166 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 3.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -381.966827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.966827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.966827 (E_RNA) where: Base-Base interactions energy: -260.471 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.787 local terms energy: -120.709074 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -33.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -385.719802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.719802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.719802 (E_RNA) where: Base-Base interactions energy: -261.435 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.189 local terms energy: -124.096372 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -33.319 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: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -371.047464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.047464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.047464 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.058 local terms energy: -117.610148 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -32.966 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: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -370.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.220844 (E_RNA) where: Base-Base interactions energy: -251.273 where: short stacking energy: -113.114 Base-Backbone interact. energy: -0.489 local terms energy: -118.459007 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -22.303 flat angles P-C4'-P energy: -16.842 tors. eta vs tors. theta energy: -37.025 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: 5, replica: 3 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -327.106190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.106190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.106190 (E_RNA) where: Base-Base interactions energy: -218.247 where: short stacking energy: -85.641 Base-Backbone interact. energy: -0.463 local terms energy: -108.395731 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.367 flat angles P-C4'-P energy: -11.715 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: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -328.445885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.445885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.445885 (E_RNA) where: Base-Base interactions energy: -218.669 where: short stacking energy: -85.565 Base-Backbone interact. energy: -0.008 local terms energy: -109.768410 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -20.984 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -29.378 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: 6 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -147.564195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.564195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.564195 (E_RNA) where: Base-Base interactions energy: -64.469 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.101 local terms energy: -82.993927 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -19.628 flat angles P-C4'-P energy: -6.039 tors. eta vs tors. theta energy: -14.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -165.776382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.776382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.776382 (E_RNA) where: Base-Base interactions energy: -91.627 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.265 local terms energy: -73.884089 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -127.320577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.320577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.320577 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -43.327 Base-Backbone interact. energy: 0.980 local terms energy: -82.953958 where: bonds (distance) C4'-P energy: -17.194 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -19.746 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -6.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -115.234236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.234236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.234236 (E_RNA) where: Base-Base interactions energy: -43.840 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.548 local terms energy: -70.845378 where: bonds (distance) C4'-P energy: -13.382 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -3.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.019212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.019212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.019212 (E_RNA) where: Base-Base interactions energy: -266.766 where: short stacking energy: -119.751 Base-Backbone interact. energy: -0.020 local terms energy: -125.232768 where: bonds (distance) C4'-P energy: -22.769 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -19.305 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: 2, replica: 2 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -385.610586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.610586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.610586 (E_RNA) where: Base-Base interactions energy: -270.647 where: short stacking energy: -118.687 Base-Backbone interact. energy: -0.363 local terms energy: -114.599978 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -23.890 flat angles P-C4'-P energy: -14.697 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: 3, replica: 8 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -376.586676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.586676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.586676 (E_RNA) where: Base-Base interactions energy: -253.201 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.354 local terms energy: -123.031385 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -368.718297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.718297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.718297 (E_RNA) where: Base-Base interactions energy: -256.903 where: short stacking energy: -117.110 Base-Backbone interact. energy: -0.261 local terms energy: -111.554091 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.046 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -29.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -313.171597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.171597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.171597 (E_RNA) where: Base-Base interactions energy: -218.357 where: short stacking energy: -95.809 Base-Backbone interact. energy: -0.119 local terms energy: -94.695640 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -23.100 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: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -330.782031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.782031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.782031 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -89.192 Base-Backbone interact. energy: 0.514 local terms energy: -116.748266 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -28.400 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: 6 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -124.389667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.389667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.389667 (E_RNA) where: Base-Base interactions energy: -41.674 where: short stacking energy: -41.674 Base-Backbone interact. energy: -0.165 local terms energy: -82.551317 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -24.529 flat angles C4'-P-C4' energy: -15.063 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -4.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -134.139152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.139152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.139152 (E_RNA) where: Base-Base interactions energy: -52.777 where: short stacking energy: -47.305 Base-Backbone interact. energy: -0.130 local terms energy: -81.232342 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -8.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -150.598928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.598928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.598928 (E_RNA) where: Base-Base interactions energy: -77.747 where: short stacking energy: -33.138 Base-Backbone interact. energy: -0.845 local terms energy: -72.006188 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -15.222 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -5.655 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: 4 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -116.472558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.472558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.472558 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -40.470 Base-Backbone interact. energy: 0.527 local terms energy: -71.720200 where: bonds (distance) C4'-P energy: -16.171 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -5.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -387.155119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.155119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.155119 (E_RNA) where: Base-Base interactions energy: -261.831 where: short stacking energy: -123.210 Base-Backbone interact. energy: -0.008 local terms energy: -125.315573 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -17.133 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: 120 Temperature: 0.950000 Total energy: -388.117428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.117428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.117428 (E_RNA) where: Base-Base interactions energy: -262.166 where: short stacking energy: -112.514 Base-Backbone interact. energy: -0.588 local terms energy: -125.363644 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -376.290128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.290128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.290128 (E_RNA) where: Base-Base interactions energy: -264.332 where: short stacking energy: -113.783 Base-Backbone interact. energy: -0.948 local terms energy: -111.010473 where: bonds (distance) C4'-P energy: -16.101 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -27.352 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -365.558264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.558264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.558264 (E_RNA) where: Base-Base interactions energy: -256.710 where: short stacking energy: -112.261 Base-Backbone interact. energy: -0.047 local terms energy: -108.801393 where: bonds (distance) C4'-P energy: -20.262 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -18.344 tors. eta vs tors. theta energy: -30.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -327.607040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.607040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.607040 (E_RNA) where: Base-Base interactions energy: -219.199 where: short stacking energy: -86.267 Base-Backbone interact. energy: -0.299 local terms energy: -108.109057 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -24.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -322.006012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.006012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.006012 (E_RNA) where: Base-Base interactions energy: -216.946 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.694 local terms energy: -104.366023 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -25.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -142.168338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.168338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.168338 (E_RNA) where: Base-Base interactions energy: -72.332 where: short stacking energy: -30.918 Base-Backbone interact. energy: -1.335 local terms energy: -68.501130 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -9.859 flat angles P-C4'-P energy: -9.413 tors. eta vs tors. theta energy: -6.299 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: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -124.646317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.646317 (E_RNA) where: Base-Base interactions energy: -41.759 where: short stacking energy: -39.265 Base-Backbone interact. energy: 0.976 local terms energy: -83.863594 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -9.014 tors. eta vs tors. theta energy: -6.565 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: 4 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -118.699123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.699123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.699123 (E_RNA) where: Base-Base interactions energy: -34.719 where: short stacking energy: -34.819 Base-Backbone interact. energy: -0.251 local terms energy: -83.728908 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -18.458 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -9.574 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: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -108.585267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.585267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.585267 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -24.612 Base-Backbone interact. energy: -1.161 local terms energy: -73.922517 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -18.798 flat angles C4'-P-C4' energy: -19.105 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: 0.375 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: 1, replica: 2 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -396.160469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.160469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.160469 (E_RNA) where: Base-Base interactions energy: -271.815 where: short stacking energy: -124.251 Base-Backbone interact. energy: -0.002 local terms energy: -124.343869 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -36.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -387.537343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.537343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.537343 (E_RNA) where: Base-Base interactions energy: -255.835 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.151 local terms energy: -131.551506 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -370.953547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.953547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.953547 (E_RNA) where: Base-Base interactions energy: -253.896 where: short stacking energy: -108.434 Base-Backbone interact. energy: -0.003 local terms energy: -117.055032 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -340.042746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.042746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.042746 (E_RNA) where: Base-Base interactions energy: -221.454 where: short stacking energy: -95.759 Base-Backbone interact. energy: -0.112 local terms energy: -118.476728 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -28.360 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: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -352.444018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.444018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.444018 (E_RNA) where: Base-Base interactions energy: -245.417 where: short stacking energy: -113.697 Base-Backbone interact. energy: -0.301 local terms energy: -106.726437 where: bonds (distance) C4'-P energy: -15.890 bonds (distance) P-C4' energy: -17.212 flat angles C4'-P-C4' energy: -23.743 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -34.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -310.757090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757090 (E_RNA) where: Base-Base interactions energy: -201.375 where: short stacking energy: -86.932 Base-Backbone interact. energy: -0.670 local terms energy: -108.711589 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -27.125 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: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -159.347111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.347111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.347111 (E_RNA) where: Base-Base interactions energy: -84.146 where: short stacking energy: -51.709 Base-Backbone interact. energy: -0.498 local terms energy: -74.702828 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -19.214 flat angles P-C4'-P energy: -14.327 tors. eta vs tors. theta energy: -4.791 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: 4 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -119.067457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.067457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.067457 (E_RNA) where: Base-Base interactions energy: -58.052 where: short stacking energy: -26.250 Base-Backbone interact. energy: -0.309 local terms energy: -60.706835 where: bonds (distance) C4'-P energy: -12.588 bonds (distance) P-C4' energy: -17.388 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -9.258 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -126.030713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.030713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.030713 (E_RNA) where: Base-Base interactions energy: -50.349 where: short stacking energy: -44.271 Base-Backbone interact. energy: 0.471 local terms energy: -76.153046 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -5.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -111.113229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.113229 (E_RNA) where: Base-Base interactions energy: -36.780 where: short stacking energy: -32.813 Base-Backbone interact. energy: 0.978 local terms energy: -75.312007 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -0.837 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: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -395.031969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.031969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.031969 (E_RNA) where: Base-Base interactions energy: -267.834 where: short stacking energy: -128.743 Base-Backbone interact. energy: -0.405 local terms energy: -126.792693 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.540 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: 2 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -381.827663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.827663 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -118.490 Base-Backbone interact. energy: -0.662 local terms energy: -127.448845 where: bonds (distance) C4'-P energy: -26.992 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -15.111 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: 3, replica: 10 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -373.615405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.615405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.615405 (E_RNA) where: Base-Base interactions energy: -252.077 where: short stacking energy: -104.571 Base-Backbone interact. energy: 0.422 local terms energy: -121.961075 where: bonds (distance) C4'-P energy: -22.853 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -351.316392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.316392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.316392 (E_RNA) where: Base-Base interactions energy: -235.580 where: short stacking energy: -102.574 Base-Backbone interact. energy: -0.135 local terms energy: -115.601213 where: bonds (distance) C4'-P energy: -14.215 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -31.829 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: 5 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -310.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.093596 (E_RNA) where: Base-Base interactions energy: -211.500 where: short stacking energy: -87.163 Base-Backbone interact. energy: -0.606 local terms energy: -97.987361 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -18.757 flat angles C4'-P-C4' energy: -20.858 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -18.872 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -332.107325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.107325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.107325 (E_RNA) where: Base-Base interactions energy: -220.888 where: short stacking energy: -102.221 Base-Backbone interact. energy: -0.255 local terms energy: -110.964014 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -33.423 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: 122 Temperature: 1.200000 Total energy: -155.973775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.973775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.973775 (E_RNA) where: Base-Base interactions energy: -83.673 where: short stacking energy: -31.227 Base-Backbone interact. energy: 0.523 local terms energy: -72.823852 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -6.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -128.577327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.577327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.577327 (E_RNA) where: Base-Base interactions energy: -53.334 where: short stacking energy: -39.635 Base-Backbone interact. energy: -0.197 local terms energy: -75.045991 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -14.396 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -1.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -114.938997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.938997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.938997 (E_RNA) where: Base-Base interactions energy: -46.961 where: short stacking energy: -26.497 Base-Backbone interact. energy: 0.687 local terms energy: -68.665147 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -11.395 tors. eta vs tors. theta energy: -0.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -103.533849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.533849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.533849 (E_RNA) where: Base-Base interactions energy: -40.580 where: short stacking energy: -31.960 Base-Backbone interact. energy: -1.526 local terms energy: -61.428519 where: bonds (distance) C4'-P energy: -10.828 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -9.359 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -0.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -396.526604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.526604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.526604 (E_RNA) where: Base-Base interactions energy: -264.970 where: short stacking energy: -122.950 Base-Backbone interact. energy: -0.001 local terms energy: -131.555997 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -40.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -387.383945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.383945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.383945 (E_RNA) where: Base-Base interactions energy: -266.137 where: short stacking energy: -114.488 Base-Backbone interact. energy: -0.137 local terms energy: -121.109996 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.842 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -31.404 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: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -374.648733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.648733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.648733 (E_RNA) where: Base-Base interactions energy: -249.459 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.035 local terms energy: -125.154659 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.347 tors. eta vs tors. theta energy: -37.775 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: 3 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -335.313896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313896 (E_RNA) where: Base-Base interactions energy: -232.059 where: short stacking energy: -97.777 Base-Backbone interact. energy: -0.022 local terms energy: -103.232879 where: bonds (distance) C4'-P energy: -11.194 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -17.059 tors. eta vs tors. theta energy: -28.022 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: 5 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -313.896617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.896617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.896617 (E_RNA) where: Base-Base interactions energy: -203.586 where: short stacking energy: -89.019 Base-Backbone interact. energy: 0.114 local terms energy: -110.424854 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -18.688 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -28.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -340.991716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.991716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.991716 (E_RNA) where: Base-Base interactions energy: -229.506 where: short stacking energy: -106.504 Base-Backbone interact. energy: -0.004 local terms energy: -111.481308 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -15.676 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -30.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -134.293351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293351 (E_RNA) where: Base-Base interactions energy: -58.537 where: short stacking energy: -53.164 Base-Backbone interact. energy: -0.291 local terms energy: -75.465548 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -14.891 flat angles P-C4'-P energy: -4.739 tors. eta vs tors. theta energy: -14.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -115.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.112048 (E_RNA) where: Base-Base interactions energy: -49.607 where: short stacking energy: -26.911 Base-Backbone interact. energy: 0.240 local terms energy: -65.744952 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -17.946 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: 4.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -110.333128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.333128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.333128 (E_RNA) where: Base-Base interactions energy: -32.555 where: short stacking energy: -31.080 Base-Backbone interact. energy: -0.056 local terms energy: -77.721535 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -17.491 flat angles P-C4'-P energy: -12.995 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: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.773838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.773838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.773838 (E_RNA) where: Base-Base interactions energy: -45.693 where: short stacking energy: -40.911 Base-Backbone interact. energy: -0.326 local terms energy: -80.754817 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.393 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -4.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -394.530547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.530547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.530547 (E_RNA) where: Base-Base interactions energy: -273.782 where: short stacking energy: -119.007 Base-Backbone interact. energy: -0.307 local terms energy: -120.441299 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -20.150 flat angles C4'-P-C4' energy: -22.174 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -36.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -380.181680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.181680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.181680 (E_RNA) where: Base-Base interactions energy: -257.196 where: short stacking energy: -120.291 Base-Backbone interact. energy: -0.006 local terms energy: -122.980619 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -34.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -346.108253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.108253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.108253 (E_RNA) where: Base-Base interactions energy: -235.368 where: short stacking energy: -100.803 Base-Backbone interact. energy: -1.052 local terms energy: -109.688879 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -363.835419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.835419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.835419 (E_RNA) where: Base-Base interactions energy: -248.394 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.187 local terms energy: -115.255360 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -33.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -352.091804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.091804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.091804 (E_RNA) where: Base-Base interactions energy: -243.524 where: short stacking energy: -111.635 Base-Backbone interact. energy: 0.450 local terms energy: -109.018274 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -18.569 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -31.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -318.447440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.447440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.447440 (E_RNA) where: Base-Base interactions energy: -220.966 where: short stacking energy: -82.096 Base-Backbone interact. energy: -0.055 local terms energy: -97.426459 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -12.490 tors. eta vs tors. theta energy: -20.176 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: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -135.412361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.412361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.412361 (E_RNA) where: Base-Base interactions energy: -56.487 where: short stacking energy: -44.619 Base-Backbone interact. energy: 0.126 local terms energy: -79.050557 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -2.909 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: 124 Temperature: 1.250000 Total energy: -127.290229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.290229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.290229 (E_RNA) where: Base-Base interactions energy: -51.869 where: short stacking energy: -46.758 Base-Backbone interact. energy: -0.543 local terms energy: -74.878281 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -14.607 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -4.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -116.160811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.160811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.160811 (E_RNA) where: Base-Base interactions energy: -46.922 where: short stacking energy: -39.166 Base-Backbone interact. energy: -0.355 local terms energy: -68.883960 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -9.696 tors. eta vs tors. theta energy: 4.453 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: 10, replica: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -107.827464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.827464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.827464 (E_RNA) where: Base-Base interactions energy: -42.788 where: short stacking energy: -28.238 Base-Backbone interact. energy: -1.178 local terms energy: -63.861206 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -13.268 tors. eta vs tors. theta energy: 7.642 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: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -403.609193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.609193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.609193 (E_RNA) where: Base-Base interactions energy: -266.373 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.424 local terms energy: -136.812191 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -38.068 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: 125 Temperature: 0.950000 Total energy: -382.419501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.419501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.419501 (E_RNA) where: Base-Base interactions energy: -249.751 where: short stacking energy: -111.949 Base-Backbone interact. energy: -0.479 local terms energy: -132.189957 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -363.264430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264430 (E_RNA) where: Base-Base interactions energy: -248.781 where: short stacking energy: -102.783 Base-Backbone interact. energy: -0.295 local terms energy: -114.188581 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -33.521 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: 8 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -360.548435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.548435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.548435 (E_RNA) where: Base-Base interactions energy: -238.563 where: short stacking energy: -101.819 Base-Backbone interact. energy: -0.075 local terms energy: -121.910843 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -34.253 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: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -365.028761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.028761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.028761 (E_RNA) where: Base-Base interactions energy: -247.373 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.014 local terms energy: -117.641415 where: bonds (distance) C4'-P energy: -15.026 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -25.821 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -323.171612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.171612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.171612 (E_RNA) where: Base-Base interactions energy: -215.263 where: short stacking energy: -97.783 Base-Backbone interact. energy: -0.021 local terms energy: -107.887861 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -17.700 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -17.699 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -137.146898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.146898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.146898 (E_RNA) where: Base-Base interactions energy: -58.838 where: short stacking energy: -40.798 Base-Backbone interact. energy: 0.463 local terms energy: -78.772579 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.066 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -6.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -126.223213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.223213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.223213 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.207 local terms energy: -77.752650 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -5.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -110.834297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.834297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.834297 (E_RNA) where: Base-Base interactions energy: -46.001 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.463 local terms energy: -64.370397 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -15.416 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: 1.616 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -110.999894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.999894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.999894 (E_RNA) where: Base-Base interactions energy: -43.278 where: short stacking energy: -25.601 Base-Backbone interact. energy: 0.166 local terms energy: -67.888312 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 2.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -385.476221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.476221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.476221 (E_RNA) where: Base-Base interactions energy: -257.021 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.099 local terms energy: -128.356134 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -395.661331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.661331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.661331 (E_RNA) where: Base-Base interactions energy: -263.669 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.005 local terms energy: -131.987403 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -37.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -370.452434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.452434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.452434 (E_RNA) where: Base-Base interactions energy: -253.141 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.466 local terms energy: -116.845246 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -17.843 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -36.828 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -337.857527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.857527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.857527 (E_RNA) where: Base-Base interactions energy: -231.730 where: short stacking energy: -96.181 Base-Backbone interact. energy: -0.370 local terms energy: -105.758026 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -28.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -363.625973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.625973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.625973 (E_RNA) where: Base-Base interactions energy: -251.611 where: short stacking energy: -108.931 Base-Backbone interact. energy: -0.122 local terms energy: -111.892247 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.744 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: 126 Temperature: 1.150000 Total energy: -308.717969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.717969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.717969 (E_RNA) where: Base-Base interactions energy: -204.084 where: short stacking energy: -91.402 Base-Backbone interact. energy: -0.028 local terms energy: -104.605616 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -18.479 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -29.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -183.244630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.244630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.244630 (E_RNA) where: Base-Base interactions energy: -107.481 where: short stacking energy: -54.148 Base-Backbone interact. energy: -0.068 local terms energy: -75.695809 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -17.548 flat angles C4'-P-C4' energy: -15.202 flat angles P-C4'-P energy: -8.219 tors. eta vs tors. theta energy: -11.110 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: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -128.572755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.572755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.572755 (E_RNA) where: Base-Base interactions energy: -59.192 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.267 local terms energy: -69.113998 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -5.662 tors. eta vs tors. theta energy: 1.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -116.510578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.510578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.510578 (E_RNA) where: Base-Base interactions energy: -40.452 where: short stacking energy: -33.234 Base-Backbone interact. energy: 0.680 local terms energy: -76.738528 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -3.140 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: 126 Temperature: 1.350000 Total energy: -113.195722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.195722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.195722 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -43.563 Base-Backbone interact. energy: 0.755 local terms energy: -69.103909 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -15.456 flat angles P-C4'-P energy: -6.675 tors. eta vs tors. theta energy: -8.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -395.081544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.081544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.081544 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -109.482 Base-Backbone interact. energy: -2.041 local terms energy: -131.418771 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -21.808 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -376.538964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.538964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.538964 (E_RNA) where: Base-Base interactions energy: -252.090 where: short stacking energy: -109.903 Base-Backbone interact. energy: -0.220 local terms energy: -124.229226 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -13.640 tors. eta vs tors. theta energy: -35.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -377.925662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925662 (E_RNA) where: Base-Base interactions energy: -250.613 where: short stacking energy: -111.020 Base-Backbone interact. energy: -2.337 local terms energy: -124.976200 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -16.877 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -374.331518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.331518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.331518 (E_RNA) where: Base-Base interactions energy: -250.434 where: short stacking energy: -114.819 Base-Backbone interact. energy: -0.008 local terms energy: -123.888699 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -37.464 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: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -329.076624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.076624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.076624 (E_RNA) where: Base-Base interactions energy: -213.782 where: short stacking energy: -98.021 Base-Backbone interact. energy: 0.534 local terms energy: -115.828924 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -314.319766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.319766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.319766 (E_RNA) where: Base-Base interactions energy: -214.980 where: short stacking energy: -82.888 Base-Backbone interact. energy: -0.888 local terms energy: -98.452382 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -21.832 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: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -201.399560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.399560 (E_RNA) where: Base-Base interactions energy: -117.417 where: short stacking energy: -58.669 Base-Backbone interact. energy: -0.276 local terms energy: -83.706621 where: bonds (distance) C4'-P energy: -19.104 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.211 tors. eta vs tors. theta energy: -8.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -119.147763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.147763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.147763 (E_RNA) where: Base-Base interactions energy: -41.539 where: short stacking energy: -37.584 Base-Backbone interact. energy: 0.909 local terms energy: -78.518254 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -6.209 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: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -113.060787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.060787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.060787 (E_RNA) where: Base-Base interactions energy: -38.392 where: short stacking energy: -38.392 Base-Backbone interact. energy: -0.446 local terms energy: -74.223169 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -18.103 flat angles P-C4'-P energy: -12.185 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: 4 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -118.489146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.489146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.489146 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -40.153 Base-Backbone interact. energy: -0.359 local terms energy: -74.410191 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -394.742709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.742709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.742709 (E_RNA) where: Base-Base interactions energy: -270.656 where: short stacking energy: -122.069 Base-Backbone interact. energy: 1.788 local terms energy: -125.874661 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -37.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -384.875263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.875263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.875263 (E_RNA) where: Base-Base interactions energy: -267.910 where: short stacking energy: -120.283 Base-Backbone interact. energy: -0.794 local terms energy: -116.171114 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -35.417 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: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -380.034854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.034854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.034854 (E_RNA) where: Base-Base interactions energy: -261.263 where: short stacking energy: -121.856 Base-Backbone interact. energy: -0.016 local terms energy: -118.756189 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -22.528 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -33.990 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: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -367.538678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.538678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.538678 (E_RNA) where: Base-Base interactions energy: -254.124 where: short stacking energy: -117.025 Base-Backbone interact. energy: -0.034 local terms energy: -113.381000 where: bonds (distance) C4'-P energy: -16.015 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.615 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -333.518649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.518649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.518649 (E_RNA) where: Base-Base interactions energy: -223.878 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.094 local terms energy: -109.546990 where: bonds (distance) C4'-P energy: -19.034 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -16.467 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: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -310.817655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.817655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.817655 (E_RNA) where: Base-Base interactions energy: -208.629 where: short stacking energy: -80.387 Base-Backbone interact. energy: -0.352 local terms energy: -101.836362 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -21.328 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: 7, replica: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -240.608944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.608944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.608944 (E_RNA) where: Base-Base interactions energy: -154.033 where: short stacking energy: -67.067 Base-Backbone interact. energy: -0.611 local terms energy: -85.964155 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -10.254 tors. eta vs tors. theta energy: -17.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -134.627695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.627695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.627695 (E_RNA) where: Base-Base interactions energy: -50.774 where: short stacking energy: -39.610 Base-Backbone interact. energy: -0.623 local terms energy: -83.231405 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -15.506 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -12.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -121.781717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.781717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.781717 (E_RNA) where: Base-Base interactions energy: -43.930 where: short stacking energy: -36.077 Base-Backbone interact. energy: -0.533 local terms energy: -77.318687 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -19.595 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -2.590 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: 10, replica: 4 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -107.003201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.003201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.003201 (E_RNA) where: Base-Base interactions energy: -39.613 where: short stacking energy: -35.167 Base-Backbone interact. energy: 0.366 local terms energy: -67.756364 where: bonds (distance) C4'-P energy: -9.214 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -2.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -391.484997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.484997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.484997 (E_RNA) where: Base-Base interactions energy: -266.211 where: short stacking energy: -116.431 Base-Backbone interact. energy: -0.009 local terms energy: -125.265399 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -384.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.272901 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -114.200 Base-Backbone interact. energy: -0.055 local terms energy: -123.528475 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -37.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -387.205335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.205335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.205335 (E_RNA) where: Base-Base interactions energy: -270.955 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.107 local terms energy: -116.143616 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -12.961 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -379.634351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.634351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.634351 (E_RNA) where: Base-Base interactions energy: -257.988 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.001 local terms energy: -121.645851 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -315.530483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.530483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.530483 (E_RNA) where: Base-Base interactions energy: -212.695 where: short stacking energy: -73.625 Base-Backbone interact. energy: -0.672 local terms energy: -102.162877 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -17.371 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -319.179214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.179214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.179214 (E_RNA) where: Base-Base interactions energy: -215.562 where: short stacking energy: -88.719 Base-Backbone interact. energy: -0.610 local terms energy: -103.008074 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -14.077 tors. eta vs tors. theta energy: -25.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -227.138897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.138897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.138897 (E_RNA) where: Base-Base interactions energy: -133.582 where: short stacking energy: -62.010 Base-Backbone interact. energy: -0.220 local terms energy: -93.337244 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -21.158 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -16.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -127.683564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.683564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.683564 (E_RNA) where: Base-Base interactions energy: -53.468 where: short stacking energy: -38.353 Base-Backbone interact. energy: -0.279 local terms energy: -73.935682 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -0.940 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -114.117215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.117215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.117215 (E_RNA) where: Base-Base interactions energy: -35.716 where: short stacking energy: -31.735 Base-Backbone interact. energy: -0.248 local terms energy: -78.153155 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -14.454 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: 4 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -114.553744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.553744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.553744 (E_RNA) where: Base-Base interactions energy: -48.357 where: short stacking energy: -43.097 Base-Backbone interact. energy: -0.521 local terms energy: -65.675920 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: -0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -403.460841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.460841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.460841 (E_RNA) where: Base-Base interactions energy: -274.072 where: short stacking energy: -123.332 Base-Backbone interact. energy: -0.791 local terms energy: -128.597833 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -388.827528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.827528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.827528 (E_RNA) where: Base-Base interactions energy: -263.211 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.649 local terms energy: -124.967579 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -36.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -381.097607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.097607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.097607 (E_RNA) where: Base-Base interactions energy: -257.866 where: short stacking energy: -117.678 Base-Backbone interact. energy: -0.009 local terms energy: -123.222521 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -18.634 tors. eta vs tors. theta energy: -34.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -374.740729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.740729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.740729 (E_RNA) where: Base-Base interactions energy: -254.408 where: short stacking energy: -115.133 Base-Backbone interact. energy: -0.499 local terms energy: -119.832953 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -35.209 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -309.760076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.760076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.760076 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -87.603 Base-Backbone interact. energy: -0.061 local terms energy: -99.395856 where: bonds (distance) C4'-P energy: -21.571 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -24.000 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -20.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -293.182405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.182405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.182405 (E_RNA) where: Base-Base interactions energy: -191.509 where: short stacking energy: -83.346 Base-Backbone interact. energy: -0.098 local terms energy: -101.575600 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -20.282 flat angles P-C4'-P energy: -12.154 tors. eta vs tors. theta energy: -26.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -138.768645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.768645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.768645 (E_RNA) where: Base-Base interactions energy: -61.352 where: short stacking energy: -44.138 Base-Backbone interact. energy: -0.071 local terms energy: -77.345946 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -26.065 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -9.688 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: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -181.072049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.072049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.072049 (E_RNA) where: Base-Base interactions energy: -92.048 where: short stacking energy: -49.515 Base-Backbone interact. energy: -0.326 local terms energy: -88.698435 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -5.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -107.345829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.345829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.345829 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -35.938 Base-Backbone interact. energy: -0.159 local terms energy: -67.777371 where: bonds (distance) C4'-P energy: -15.354 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -13.584 flat angles P-C4'-P energy: -11.324 tors. eta vs tors. theta energy: -6.627 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: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -106.822173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.822173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.822173 (E_RNA) where: Base-Base interactions energy: -43.343 where: short stacking energy: -39.928 Base-Backbone interact. energy: -0.235 local terms energy: -63.244314 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: 1.195 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: 1, replica: 2 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -392.060740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.060740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.060740 (E_RNA) where: Base-Base interactions energy: -265.842 where: short stacking energy: -120.707 Base-Backbone interact. energy: 2.190 local terms energy: -128.409452 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -18.116 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: 2, replica: 7 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -398.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.621786 (E_RNA) where: Base-Base interactions energy: -268.784 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.034 local terms energy: -129.803649 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -36.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -367.908136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.908136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.908136 (E_RNA) where: Base-Base interactions energy: -251.901 where: short stacking energy: -110.410 Base-Backbone interact. energy: -0.154 local terms energy: -115.853705 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -364.010358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.010358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.010358 (E_RNA) where: Base-Base interactions energy: -245.642 where: short stacking energy: -113.784 Base-Backbone interact. energy: -0.073 local terms energy: -118.295391 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.453 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: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -336.292479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.292479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.292479 (E_RNA) where: Base-Base interactions energy: -213.684 where: short stacking energy: -91.444 Base-Backbone interact. energy: -0.691 local terms energy: -121.917270 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -24.640 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: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -278.378719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.378719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.378719 (E_RNA) where: Base-Base interactions energy: -180.264 where: short stacking energy: -70.575 Base-Backbone interact. energy: -0.178 local terms energy: -97.937204 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -13.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -131.311069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.311069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.311069 (E_RNA) where: Base-Base interactions energy: -58.408 where: short stacking energy: -51.713 Base-Backbone interact. energy: -0.175 local terms energy: -72.728469 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -15.752 flat angles C4'-P-C4' energy: -14.487 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -9.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -114.175655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.175655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.175655 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -26.775 Base-Backbone interact. energy: -0.224 local terms energy: -70.259585 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -11.938 flat angles P-C4'-P energy: -11.171 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -121.157482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.157482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.157482 (E_RNA) where: Base-Base interactions energy: -38.336 where: short stacking energy: -35.791 Base-Backbone interact. energy: -0.127 local terms energy: -82.694571 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.456 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -7.275 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: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -121.172740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.172740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.172740 (E_RNA) where: Base-Base interactions energy: -43.719 where: short stacking energy: -34.414 Base-Backbone interact. energy: -1.723 local terms energy: -75.730288 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -16.134 flat angles P-C4'-P energy: -7.559 tors. eta vs tors. theta energy: -6.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -389.474129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.474129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.474129 (E_RNA) where: Base-Base interactions energy: -261.398 where: short stacking energy: -120.958 Base-Backbone interact. energy: -0.346 local terms energy: -127.729253 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -22.502 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: 2 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -391.844838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.844838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.844838 (E_RNA) where: Base-Base interactions energy: -269.899 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.538 local terms energy: -121.408759 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -36.010 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: 8 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -369.372051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372051 (E_RNA) where: Base-Base interactions energy: -252.646 where: short stacking energy: -106.730 Base-Backbone interact. energy: -0.071 local terms energy: -116.654741 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -34.645 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: 10 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -372.938895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938895 (E_RNA) where: Base-Base interactions energy: -252.506 where: short stacking energy: -105.505 Base-Backbone interact. energy: -0.008 local terms energy: -120.425496 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -33.636 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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -322.012426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.012426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.012426 (E_RNA) where: Base-Base interactions energy: -208.188 where: short stacking energy: -88.396 Base-Backbone interact. energy: -0.511 local terms energy: -113.313731 where: bonds (distance) C4'-P energy: -24.960 bonds (distance) P-C4' energy: -17.645 flat angles C4'-P-C4' energy: -23.557 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -29.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -302.574157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.574157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.574157 (E_RNA) where: Base-Base interactions energy: -199.688 where: short stacking energy: -77.309 Base-Backbone interact. energy: -0.220 local terms energy: -102.666876 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.532 tors. eta vs tors. theta energy: -25.854 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: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -139.976418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.976418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.976418 (E_RNA) where: Base-Base interactions energy: -54.551 where: short stacking energy: -38.810 Base-Backbone interact. energy: -0.358 local terms energy: -85.067968 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -1.949 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: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -136.571305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.571305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.571305 (E_RNA) where: Base-Base interactions energy: -60.602 where: short stacking energy: -48.129 Base-Backbone interact. energy: -0.079 local terms energy: -75.890455 where: bonds (distance) C4'-P energy: -13.007 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -15.754 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -104.237451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.237451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.237451 (E_RNA) where: Base-Base interactions energy: -36.251 where: short stacking energy: -31.066 Base-Backbone interact. energy: 0.511 local terms energy: -68.498050 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -15.837 flat angles P-C4'-P energy: -13.921 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -108.609931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.609931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.609931 (E_RNA) where: Base-Base interactions energy: -37.432 where: short stacking energy: -26.888 Base-Backbone interact. energy: 2.148 local terms energy: -73.326240 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -395.975523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.975523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.975523 (E_RNA) where: Base-Base interactions energy: -263.557 where: short stacking energy: -118.860 Base-Backbone interact. energy: -2.071 local terms energy: -130.347623 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.695 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -34.434 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: 2, replica: 2 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -371.525199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.525199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.525199 (E_RNA) where: Base-Base interactions energy: -252.103 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.032 local terms energy: -119.390904 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -34.022 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: 3, replica: 8 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -387.740780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.740780 (E_RNA) where: Base-Base interactions energy: -265.667 where: short stacking energy: -120.664 Base-Backbone interact. energy: -1.063 local terms energy: -121.010647 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -10.330 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -378.247059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.247059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.247059 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -105.875 Base-Backbone interact. energy: 1.574 local terms energy: -121.099914 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -21.146 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: 5, replica: 5 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -323.329083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.329083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329083 (E_RNA) where: Base-Base interactions energy: -217.817 where: short stacking energy: -87.517 Base-Backbone interact. energy: -0.005 local terms energy: -105.507072 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -21.283 flat angles P-C4'-P energy: -12.575 tors. eta vs tors. theta energy: -29.080 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -315.539794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.539794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.539794 (E_RNA) where: Base-Base interactions energy: -214.651 where: short stacking energy: -84.989 Base-Backbone interact. energy: 0.306 local terms energy: -101.195440 where: bonds (distance) C4'-P energy: -17.519 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -24.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -136.765870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.765870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.765870 (E_RNA) where: Base-Base interactions energy: -65.262 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.870 local terms energy: -70.633281 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -16.652 flat angles C4'-P-C4' energy: -15.870 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -5.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -119.222053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.222053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.222053 (E_RNA) where: Base-Base interactions energy: -45.199 where: short stacking energy: -35.904 Base-Backbone interact. energy: -0.387 local terms energy: -73.635877 where: bonds (distance) C4'-P energy: -13.843 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.987 tors. eta vs tors. theta energy: 0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -115.618981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.618981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.618981 (E_RNA) where: Base-Base interactions energy: -39.448 where: short stacking energy: -29.799 Base-Backbone interact. energy: 0.296 local terms energy: -76.466658 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -0.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -101.028654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.028654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.028654 (E_RNA) where: Base-Base interactions energy: -40.119 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.200 local terms energy: -60.709097 where: bonds (distance) C4'-P energy: -16.758 bonds (distance) P-C4' energy: -16.594 flat angles C4'-P-C4' energy: -15.956 flat angles P-C4'-P energy: -9.584 tors. eta vs tors. theta energy: -1.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -376.259061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259061 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.006 local terms energy: -123.736038 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -17.039 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: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -381.221650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221650 (E_RNA) where: Base-Base interactions energy: -263.441 where: short stacking energy: -119.691 Base-Backbone interact. energy: -0.370 local terms energy: -117.410297 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -369.977811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.977811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.977811 (E_RNA) where: Base-Base interactions energy: -249.878 where: short stacking energy: -113.243 Base-Backbone interact. energy: -0.179 local terms energy: -119.920679 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -361.323220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.323220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.323220 (E_RNA) where: Base-Base interactions energy: -249.955 where: short stacking energy: -112.877 Base-Backbone interact. energy: -0.052 local terms energy: -111.316082 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -16.291 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: 5, replica: 3 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -310.373999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.373999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.373999 (E_RNA) where: Base-Base interactions energy: -205.590 where: short stacking energy: -93.613 Base-Backbone interact. energy: -0.211 local terms energy: -104.572818 where: bonds (distance) C4'-P energy: -17.855 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -26.317 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -22.789 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: 134 Temperature: 1.150000 Total energy: -324.302398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.302398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.302398 (E_RNA) where: Base-Base interactions energy: -234.476 where: short stacking energy: -87.211 Base-Backbone interact. energy: -1.717 local terms energy: -88.109380 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -10.982 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -29.276 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: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -134.195886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.195886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.195886 (E_RNA) where: Base-Base interactions energy: -62.321 where: short stacking energy: -44.946 Base-Backbone interact. energy: -0.691 local terms energy: -71.183539 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -15.945 flat angles P-C4'-P energy: -4.113 tors. eta vs tors. theta energy: -11.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -119.485463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.485463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.485463 (E_RNA) where: Base-Base interactions energy: -36.376 where: short stacking energy: -29.737 Base-Backbone interact. energy: 0.921 local terms energy: -84.030766 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: 2.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -116.313328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.313328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.313328 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -41.997 Base-Backbone interact. energy: 2.330 local terms energy: -64.415522 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -7.967 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -105.175736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.175736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.175736 (E_RNA) where: Base-Base interactions energy: -31.770 where: short stacking energy: -26.262 Base-Backbone interact. energy: -0.076 local terms energy: -73.329641 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -0.728 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: 1, replica: 2 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -399.664190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.664190 (E_RNA) where: Base-Base interactions energy: -269.682 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.003 local terms energy: -129.979565 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -20.984 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -384.455071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.455071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.455071 (E_RNA) where: Base-Base interactions energy: -257.333 where: short stacking energy: -120.288 Base-Backbone interact. energy: -0.000 local terms energy: -127.122085 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -40.098 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: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -366.478888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478888 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -107.364 Base-Backbone interact. energy: -0.017 local terms energy: -118.920574 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -13.956 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: 135 Temperature: 1.050000 Total energy: -364.274008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.274008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.274008 (E_RNA) where: Base-Base interactions energy: -251.795 where: short stacking energy: -112.041 Base-Backbone interact. energy: -0.578 local terms energy: -111.901674 where: bonds (distance) C4'-P energy: -17.629 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -33.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -304.057636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.057636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.057636 (E_RNA) where: Base-Base interactions energy: -197.488 where: short stacking energy: -88.012 Base-Backbone interact. energy: -0.148 local terms energy: -106.422056 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -23.358 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -308.076411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.076411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.076411 (E_RNA) where: Base-Base interactions energy: -206.395 where: short stacking energy: -84.117 Base-Backbone interact. energy: -0.907 local terms energy: -100.773967 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -21.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -136.428145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.428145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.428145 (E_RNA) where: Base-Base interactions energy: -56.778 where: short stacking energy: -39.804 Base-Backbone interact. energy: -0.885 local terms energy: -78.764925 where: bonds (distance) C4'-P energy: -16.863 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -6.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -120.802780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.802780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.802780 (E_RNA) where: Base-Base interactions energy: -46.389 where: short stacking energy: -36.869 Base-Backbone interact. energy: 0.363 local terms energy: -74.776356 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -9.432 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: 9, replica: 4 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -113.039777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.039777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.039777 (E_RNA) where: Base-Base interactions energy: -44.050 where: short stacking energy: -42.254 Base-Backbone interact. energy: -1.480 local terms energy: -67.509688 where: bonds (distance) C4'-P energy: -18.560 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -4.881 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -99.727617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.727617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.727617 (E_RNA) where: Base-Base interactions energy: -37.751 where: short stacking energy: -26.845 Base-Backbone interact. energy: 1.805 local terms energy: -63.781633 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: 0.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -391.779034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.779034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.779034 (E_RNA) where: Base-Base interactions energy: -264.235 where: short stacking energy: -122.645 Base-Backbone interact. energy: -0.394 local terms energy: -127.149301 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -20.706 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -18.941 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: 2, replica: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -383.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560097 (E_RNA) where: Base-Base interactions energy: -260.944 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.419 local terms energy: -122.197002 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -365.095104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.095104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.095104 (E_RNA) where: Base-Base interactions energy: -247.575 where: short stacking energy: -112.178 Base-Backbone interact. energy: -0.432 local terms energy: -117.087966 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.359 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -362.711110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.711110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.711110 (E_RNA) where: Base-Base interactions energy: -249.382 where: short stacking energy: -107.944 Base-Backbone interact. energy: -0.471 local terms energy: -112.858231 where: bonds (distance) C4'-P energy: -16.506 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -35.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -321.366497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.366497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.366497 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.095 local terms energy: -94.493235 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -272.251230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.251230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.251230 (E_RNA) where: Base-Base interactions energy: -168.902 where: short stacking energy: -79.104 Base-Backbone interact. energy: -0.139 local terms energy: -103.210716 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -19.714 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -149.550703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.550703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.550703 (E_RNA) where: Base-Base interactions energy: -60.016 where: short stacking energy: -51.687 Base-Backbone interact. energy: -0.101 local terms energy: -89.432847 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -18.206 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -9.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -125.979605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.979605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.979605 (E_RNA) where: Base-Base interactions energy: -46.021 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.294 local terms energy: -79.664643 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -13.441 flat angles P-C4'-P energy: -14.417 tors. eta vs tors. theta energy: -9.399 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: 9 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -123.181633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.181633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.181633 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -34.374 Base-Backbone interact. energy: -1.446 local terms energy: -72.587102 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -6.006 tors. eta vs tors. theta energy: -1.658 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: 4 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -131.086179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.086179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.086179 (E_RNA) where: Base-Base interactions energy: -60.183 where: short stacking energy: -35.468 Base-Backbone interact. energy: -0.482 local terms energy: -70.421528 where: bonds (distance) C4'-P energy: -12.096 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -18.961 flat angles P-C4'-P energy: -12.765 tors. eta vs tors. theta energy: -1.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -395.840728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.840728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.840728 (E_RNA) where: Base-Base interactions energy: -271.045 where: short stacking energy: -121.834 Base-Backbone interact. energy: -0.101 local terms energy: -124.695487 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -37.851 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -384.590555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.590555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.590555 (E_RNA) where: Base-Base interactions energy: -260.664 where: short stacking energy: -121.756 Base-Backbone interact. energy: -0.914 local terms energy: -123.013063 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -35.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -387.129798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.129798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.129798 (E_RNA) where: Base-Base interactions energy: -266.908 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.015 local terms energy: -120.206261 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -31.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -337.518039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.518039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.518039 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -96.496 Base-Backbone interact. energy: 0.385 local terms energy: -105.454278 where: bonds (distance) C4'-P energy: -17.566 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -366.846533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.846533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.846533 (E_RNA) where: Base-Base interactions energy: -246.301 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.069 local terms energy: -120.475905 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -17.986 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: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -288.950186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.950186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.950186 (E_RNA) where: Base-Base interactions energy: -188.483 where: short stacking energy: -80.984 Base-Backbone interact. energy: -2.261 local terms energy: -98.206333 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -129.901975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.901975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.901975 (E_RNA) where: Base-Base interactions energy: -52.254 where: short stacking energy: -47.696 Base-Backbone interact. energy: -0.030 local terms energy: -77.617818 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -15.042 flat angles P-C4'-P energy: -10.294 tors. eta vs tors. theta energy: -12.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -127.270910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.270910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.270910 (E_RNA) where: Base-Base interactions energy: -52.261 where: short stacking energy: -38.082 Base-Backbone interact. energy: -0.272 local terms energy: -74.738065 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -4.053 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: 137 Temperature: 1.300000 Total energy: -130.289010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.289010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.289010 (E_RNA) where: Base-Base interactions energy: -60.198 where: short stacking energy: -54.396 Base-Backbone interact. energy: -0.043 local terms energy: -70.048090 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -13.120 flat angles P-C4'-P energy: -10.851 tors. eta vs tors. theta energy: -2.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -117.858866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.858866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.858866 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -41.088 Base-Backbone interact. energy: -0.466 local terms energy: -64.340850 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -19.798 flat angles P-C4'-P energy: -9.328 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: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -390.966830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966830 (E_RNA) where: Base-Base interactions energy: -263.401 where: short stacking energy: -123.692 Base-Backbone interact. energy: -0.788 local terms energy: -126.777483 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -38.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -396.228135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.228135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.228135 (E_RNA) where: Base-Base interactions energy: -273.046 where: short stacking energy: -129.090 Base-Backbone interact. energy: -0.618 local terms energy: -122.564635 where: bonds (distance) C4'-P energy: -21.019 bonds (distance) P-C4' energy: -20.148 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -36.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -379.853896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.853896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.853896 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.572 local terms energy: -119.146364 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -32.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -333.534503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.534503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.534503 (E_RNA) where: Base-Base interactions energy: -225.125 where: short stacking energy: -97.325 Base-Backbone interact. energy: -0.348 local terms energy: -108.061225 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -24.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -353.987089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.987089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.987089 (E_RNA) where: Base-Base interactions energy: -240.263 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.206 local terms energy: -113.518409 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -31.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -299.543701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.543701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.543701 (E_RNA) where: Base-Base interactions energy: -195.360 where: short stacking energy: -87.989 Base-Backbone interact. energy: -0.540 local terms energy: -103.643827 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -21.679 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -28.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -143.034210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.034210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.034210 (E_RNA) where: Base-Base interactions energy: -51.575 where: short stacking energy: -48.930 Base-Backbone interact. energy: -0.106 local terms energy: -91.352911 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -11.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -126.185873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.185873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.185873 (E_RNA) where: Base-Base interactions energy: -50.746 where: short stacking energy: -44.809 Base-Backbone interact. energy: -0.096 local terms energy: -75.343240 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -3.431 tors. eta vs tors. theta energy: -10.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -130.194292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.194292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.194292 (E_RNA) where: Base-Base interactions energy: -59.141 where: short stacking energy: -51.014 Base-Backbone interact. energy: -0.810 local terms energy: -70.243313 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -12.726 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -2.455 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: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -108.581025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.581025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.581025 (E_RNA) where: Base-Base interactions energy: -48.685 where: short stacking energy: -34.720 Base-Backbone interact. energy: -0.552 local terms energy: -59.343900 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -12.989 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -2.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -386.095752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.095752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.095752 (E_RNA) where: Base-Base interactions energy: -270.440 where: short stacking energy: -123.068 Base-Backbone interact. energy: -0.018 local terms energy: -115.637629 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -11.316 tors. eta vs tors. theta energy: -35.760 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -387.564386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.564386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.564386 (E_RNA) where: Base-Base interactions energy: -266.599 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.389 local terms energy: -120.576730 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -37.449 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -377.527180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.527180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.527180 (E_RNA) where: Base-Base interactions energy: -248.488 where: short stacking energy: -110.902 Base-Backbone interact. energy: -0.589 local terms energy: -128.449645 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -36.528 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: 139 Temperature: 1.050000 Total energy: -371.798171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.798171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.798171 (E_RNA) where: Base-Base interactions energy: -257.347 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.013 local terms energy: -114.439079 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -25.343 flat angles P-C4'-P energy: -17.762 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: 139 Temperature: 1.100000 Total energy: -317.098489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.098489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.098489 (E_RNA) where: Base-Base interactions energy: -203.195 where: short stacking energy: -81.079 Base-Backbone interact. energy: -0.226 local terms energy: -113.677355 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -24.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -287.317504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.317504 (E_RNA) where: Base-Base interactions energy: -185.565 where: short stacking energy: -84.710 Base-Backbone interact. energy: -0.405 local terms energy: -101.347953 where: bonds (distance) C4'-P energy: -22.828 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -132.196535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.196535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.196535 (E_RNA) where: Base-Base interactions energy: -56.991 where: short stacking energy: -43.683 Base-Backbone interact. energy: -0.427 local terms energy: -74.778570 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -16.291 flat angles C4'-P-C4' energy: -19.783 flat angles P-C4'-P energy: -9.358 tors. eta vs tors. theta energy: -9.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -128.914216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.914216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.914216 (E_RNA) where: Base-Base interactions energy: -52.065 where: short stacking energy: -42.561 Base-Backbone interact. energy: -1.171 local terms energy: -75.677905 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -9.361 tors. eta vs tors. theta energy: -11.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -116.538655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.538655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.538655 (E_RNA) where: Base-Base interactions energy: -53.388 where: short stacking energy: -51.418 Base-Backbone interact. energy: 0.549 local terms energy: -63.700412 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -15.613 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -1.508 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -105.950298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.950298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.950298 (E_RNA) where: Base-Base interactions energy: -37.042 where: short stacking energy: -24.046 Base-Backbone interact. energy: 1.291 local terms energy: -70.199548 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -19.888 flat angles P-C4'-P energy: -15.145 tors. eta vs tors. theta energy: 2.001 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -395.171392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.171392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.171392 (E_RNA) where: Base-Base interactions energy: -267.570 where: short stacking energy: -119.360 Base-Backbone interact. energy: -0.383 local terms energy: -127.218556 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -33.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -381.277010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.277010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.277010 (E_RNA) where: Base-Base interactions energy: -260.458 where: short stacking energy: -113.772 Base-Backbone interact. energy: -0.017 local terms energy: -120.802824 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -33.018 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: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -370.550292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.550292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.550292 (E_RNA) where: Base-Base interactions energy: -252.453 where: short stacking energy: -117.800 Base-Backbone interact. energy: -1.247 local terms energy: -116.851023 where: bonds (distance) C4'-P energy: -18.596 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -362.308218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.308218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.308218 (E_RNA) where: Base-Base interactions energy: -243.853 where: short stacking energy: -116.800 Base-Backbone interact. energy: -0.367 local terms energy: -118.088866 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -13.944 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: 140 Temperature: 1.100000 Total energy: -301.498074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.498074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.498074 (E_RNA) where: Base-Base interactions energy: -199.421 where: short stacking energy: -87.325 Base-Backbone interact. energy: 0.143 local terms energy: -102.219256 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -15.569 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -29.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -316.069518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.069518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.069518 (E_RNA) where: Base-Base interactions energy: -207.337 where: short stacking energy: -85.614 Base-Backbone interact. energy: -0.907 local terms energy: -107.825904 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -21.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -124.488003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.488003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.488003 (E_RNA) where: Base-Base interactions energy: -38.410 where: short stacking energy: -38.410 Base-Backbone interact. energy: 0.884 local terms energy: -86.962688 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -22.189 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -2.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -119.163846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.163846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.163846 (E_RNA) where: Base-Base interactions energy: -54.388 where: short stacking energy: -40.697 Base-Backbone interact. energy: -0.416 local terms energy: -64.359187 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -12.797 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -15.266 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: 9, replica: 6 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -112.206136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.206136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.206136 (E_RNA) where: Base-Base interactions energy: -27.431 where: short stacking energy: -23.539 Base-Backbone interact. energy: -0.161 local terms energy: -84.613949 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -117.604579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.604579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.604579 (E_RNA) where: Base-Base interactions energy: -47.535 where: short stacking energy: -37.251 Base-Backbone interact. energy: -1.891 local terms energy: -68.178110 where: bonds (distance) C4'-P energy: -12.223 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -17.637 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -393.063060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.063060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.063060 (E_RNA) where: Base-Base interactions energy: -268.417 where: short stacking energy: -123.395 Base-Backbone interact. energy: -1.579 local terms energy: -123.067724 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -35.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -378.149892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.149892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.149892 (E_RNA) where: Base-Base interactions energy: -267.224 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.010 local terms energy: -110.915591 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -33.387 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: 3, replica: 7 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -363.801147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.801147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.801147 (E_RNA) where: Base-Base interactions energy: -244.012 where: short stacking energy: -109.094 Base-Backbone interact. energy: -0.033 local terms energy: -119.755591 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -17.022 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: 4, replica: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -367.121549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.121549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.121549 (E_RNA) where: Base-Base interactions energy: -246.606 where: short stacking energy: -108.502 Base-Backbone interact. energy: -0.004 local terms energy: -120.511941 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -22.789 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -37.850 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: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -330.116284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.116284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.116284 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -92.111 Base-Backbone interact. energy: -0.567 local terms energy: -106.204354 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -23.502 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -29.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -311.768925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.768925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.768925 (E_RNA) where: Base-Base interactions energy: -213.847 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.645 local terms energy: -97.277272 where: bonds (distance) C4'-P energy: -21.845 bonds (distance) P-C4' energy: -13.576 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -125.412737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.412737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.412737 (E_RNA) where: Base-Base interactions energy: -44.559 where: short stacking energy: -42.659 Base-Backbone interact. energy: 0.477 local terms energy: -81.331188 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -18.880 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -3.248 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: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -115.506693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.506693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.506693 (E_RNA) where: Base-Base interactions energy: -32.659 where: short stacking energy: -32.659 Base-Backbone interact. energy: -0.077 local terms energy: -82.771144 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -19.698 flat angles P-C4'-P energy: -15.033 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: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -116.791109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.791109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.791109 (E_RNA) where: Base-Base interactions energy: -38.204 where: short stacking energy: -30.092 Base-Backbone interact. energy: -0.512 local terms energy: -78.075278 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -10.754 tors. eta vs tors. theta energy: -0.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -109.365517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365517 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -35.687 Base-Backbone interact. energy: -0.706 local terms energy: -70.399960 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -0.167 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: 1, replica: 10 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -395.904501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.904501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.904501 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -122.397 Base-Backbone interact. energy: -0.116 local terms energy: -127.954283 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -33.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -391.635331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.635331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.635331 (E_RNA) where: Base-Base interactions energy: -266.215 where: short stacking energy: -119.508 Base-Backbone interact. energy: -0.400 local terms energy: -125.020527 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -24.092 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -372.772664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.772664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.772664 (E_RNA) where: Base-Base interactions energy: -258.380 where: short stacking energy: -117.234 Base-Backbone interact. energy: -0.393 local terms energy: -114.000610 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -29.633 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: 7 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -362.846996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.846996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.846996 (E_RNA) where: Base-Base interactions energy: -243.357 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.486 local terms energy: -119.004111 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -14.150 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: 5, replica: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -320.225869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.225869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.225869 (E_RNA) where: Base-Base interactions energy: -216.933 where: short stacking energy: -86.291 Base-Backbone interact. energy: -0.209 local terms energy: -103.084210 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -19.495 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -14.702 tors. eta vs tors. theta energy: -23.556 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: 142 Temperature: 1.150000 Total energy: -285.822753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.822753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.822753 (E_RNA) where: Base-Base interactions energy: -184.265 where: short stacking energy: -71.164 Base-Backbone interact. energy: -0.278 local terms energy: -101.279465 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -18.169 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: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -122.238834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.238834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.238834 (E_RNA) where: Base-Base interactions energy: -39.446 where: short stacking energy: -39.446 Base-Backbone interact. energy: -1.475 local terms energy: -81.317228 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -7.192 tors. eta vs tors. theta energy: -7.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -119.180593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.180593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.180593 (E_RNA) where: Base-Base interactions energy: -56.679 where: short stacking energy: -38.965 Base-Backbone interact. energy: -0.332 local terms energy: -62.169872 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -1.697 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: 142 Temperature: 1.300000 Total energy: -114.713770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.713770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.713770 (E_RNA) where: Base-Base interactions energy: -48.734 where: short stacking energy: -35.430 Base-Backbone interact. energy: -0.109 local terms energy: -65.870231 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -10.297 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -5.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -104.566800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.566800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.566800 (E_RNA) where: Base-Base interactions energy: -31.958 where: short stacking energy: -30.518 Base-Backbone interact. energy: -0.605 local terms energy: -72.003345 where: bonds (distance) C4'-P energy: -17.498 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.324 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: 1, replica: 10 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -394.402178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.402178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.402178 (E_RNA) where: Base-Base interactions energy: -269.655 where: short stacking energy: -124.031 Base-Backbone interact. energy: -0.170 local terms energy: -124.577659 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -24.095 flat angles P-C4'-P energy: -14.191 tors. eta vs tors. theta energy: -38.358 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: 8 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -389.989426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.989426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.989426 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -112.300 Base-Backbone interact. energy: -0.059 local terms energy: -123.727670 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -26.157 flat angles P-C4'-P energy: -20.743 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: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -384.670829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670829 (E_RNA) where: Base-Base interactions energy: -263.569 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.004 local terms energy: -121.097890 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -13.815 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -384.791042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.791042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.791042 (E_RNA) where: Base-Base interactions energy: -273.524 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.117 local terms energy: -111.149496 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -33.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -333.218539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.218539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.218539 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -96.022 Base-Backbone interact. energy: 0.820 local terms energy: -105.597696 where: bonds (distance) C4'-P energy: -17.878 bonds (distance) P-C4' energy: -18.912 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -34.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -282.916988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916988 (E_RNA) where: Base-Base interactions energy: -180.181 where: short stacking energy: -78.133 Base-Backbone interact. energy: -0.218 local terms energy: -102.517766 where: bonds (distance) C4'-P energy: -20.112 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -126.864904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.864904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.864904 (E_RNA) where: Base-Base interactions energy: -48.564 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.435 local terms energy: -77.866447 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -2.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -125.089658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.089658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.089658 (E_RNA) where: Base-Base interactions energy: -49.525 where: short stacking energy: -29.517 Base-Backbone interact. energy: -1.508 local terms energy: -74.056689 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -19.747 flat angles P-C4'-P energy: -7.349 tors. eta vs tors. theta energy: 0.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -110.204029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.204029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.204029 (E_RNA) where: Base-Base interactions energy: -41.628 where: short stacking energy: -38.846 Base-Backbone interact. energy: -0.580 local terms energy: -67.996696 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -9.068 tors. eta vs tors. theta energy: -1.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -122.584347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.584347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.584347 (E_RNA) where: Base-Base interactions energy: -47.856 where: short stacking energy: -35.599 Base-Backbone interact. energy: -0.155 local terms energy: -74.573598 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -16.903 flat angles P-C4'-P energy: -18.596 tors. eta vs tors. theta energy: -1.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -394.039879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039879 (E_RNA) where: Base-Base interactions energy: -265.996 where: short stacking energy: -113.806 Base-Backbone interact. energy: -1.949 local terms energy: -126.095015 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -384.637055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.637055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.637055 (E_RNA) where: Base-Base interactions energy: -258.202 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.126 local terms energy: -126.309890 where: bonds (distance) C4'-P energy: -26.331 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -36.816 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: 7 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -387.008364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.008364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.008364 (E_RNA) where: Base-Base interactions energy: -266.005 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.006 local terms energy: -120.997450 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.663 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: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -368.345864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.345864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.345864 (E_RNA) where: Base-Base interactions energy: -251.149 where: short stacking energy: -116.435 Base-Backbone interact. energy: -0.007 local terms energy: -117.190617 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -342.835370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.835370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.835370 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -92.119 Base-Backbone interact. energy: -0.285 local terms energy: -114.445940 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -26.789 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: 144 Temperature: 1.150000 Total energy: -290.421295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.421295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.421295 (E_RNA) where: Base-Base interactions energy: -187.516 where: short stacking energy: -90.363 Base-Backbone interact. energy: -0.305 local terms energy: -102.600664 where: bonds (distance) C4'-P energy: -19.677 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -21.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -154.759429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.759429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.759429 (E_RNA) where: Base-Base interactions energy: -78.200 where: short stacking energy: -47.644 Base-Backbone interact. energy: -1.274 local terms energy: -75.285950 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -4.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -120.559050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.559050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.559050 (E_RNA) where: Base-Base interactions energy: -59.039 where: short stacking energy: -39.799 Base-Backbone interact. energy: -0.234 local terms energy: -61.285526 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -21.540 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: 1.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -112.609883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.609883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.609883 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -42.614 Base-Backbone interact. energy: 0.131 local terms energy: -69.399105 where: bonds (distance) C4'-P energy: -15.617 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -6.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -101.431400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.431400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.431400 (E_RNA) where: Base-Base interactions energy: -30.810 where: short stacking energy: -29.042 Base-Backbone interact. energy: -0.277 local terms energy: -70.344533 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -19.037 flat angles P-C4'-P energy: -10.188 tors. eta vs tors. theta energy: 0.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -391.495921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.495921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.495921 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -115.081 Base-Backbone interact. energy: -1.038 local terms energy: -125.654562 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.988 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -35.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -383.241973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241973 (E_RNA) where: Base-Base interactions energy: -261.326 where: short stacking energy: -116.070 Base-Backbone interact. energy: -0.004 local terms energy: -121.911731 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.146 tors. eta vs tors. theta energy: -36.268 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: 7 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -381.547117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.547117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.547117 (E_RNA) where: Base-Base interactions energy: -256.137 where: short stacking energy: -112.292 Base-Backbone interact. energy: -0.033 local terms energy: -125.376664 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -332.462212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.462212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.462212 (E_RNA) where: Base-Base interactions energy: -225.427 where: short stacking energy: -92.643 Base-Backbone interact. energy: -0.080 local terms energy: -106.955406 where: bonds (distance) C4'-P energy: -13.791 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -24.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -372.275037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.275037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.275037 (E_RNA) where: Base-Base interactions energy: -247.838 where: short stacking energy: -111.103 Base-Backbone interact. energy: -0.043 local terms energy: -124.394536 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -36.842 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: 145 Temperature: 1.150000 Total energy: -307.096354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.096354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.096354 (E_RNA) where: Base-Base interactions energy: -199.593 where: short stacking energy: -79.434 Base-Backbone interact. energy: -1.077 local terms energy: -106.427327 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -28.235 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: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -125.676710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.676710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.676710 (E_RNA) where: Base-Base interactions energy: -62.749 where: short stacking energy: -38.127 Base-Backbone interact. energy: 1.473 local terms energy: -64.400796 where: bonds (distance) C4'-P energy: -21.500 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -13.703 flat angles P-C4'-P energy: -7.539 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -123.633214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.633214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.633214 (E_RNA) where: Base-Base interactions energy: -43.785 where: short stacking energy: -41.527 Base-Backbone interact. energy: -0.271 local terms energy: -79.576814 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -18.265 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -4.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -109.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.415704 (E_RNA) where: Base-Base interactions energy: -42.805 where: short stacking energy: -34.511 Base-Backbone interact. energy: -0.432 local terms energy: -66.178415 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -14.157 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: 4.792 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: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -118.739505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.739505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.739505 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -29.256 Base-Backbone interact. energy: -0.797 local terms energy: -80.888101 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -25.569 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -4.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -387.375075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.375075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.375075 (E_RNA) where: Base-Base interactions energy: -267.365 where: short stacking energy: -116.394 Base-Backbone interact. energy: -0.095 local terms energy: -119.915021 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -391.541722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.541722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.541722 (E_RNA) where: Base-Base interactions energy: -266.641 where: short stacking energy: -110.612 Base-Backbone interact. energy: 0.128 local terms energy: -125.028815 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -20.487 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: 3, replica: 7 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -382.971395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.971395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.971395 (E_RNA) where: Base-Base interactions energy: -261.945 where: short stacking energy: -120.364 Base-Backbone interact. energy: -0.171 local terms energy: -120.855853 where: bonds (distance) C4'-P energy: -19.621 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.992 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -38.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -341.357317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.357317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.357317 (E_RNA) where: Base-Base interactions energy: -235.125 where: short stacking energy: -96.984 Base-Backbone interact. energy: -0.339 local terms energy: -105.893194 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -25.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -369.115934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.115934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.115934 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -110.010 Base-Backbone interact. energy: -0.001 local terms energy: -121.575808 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -15.235 tors. eta vs tors. theta energy: -34.727 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: 146 Temperature: 1.150000 Total energy: -311.072567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.072567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.072567 (E_RNA) where: Base-Base interactions energy: -202.424 where: short stacking energy: -95.898 Base-Backbone interact. energy: -0.009 local terms energy: -108.639203 where: bonds (distance) C4'-P energy: -23.998 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -11.665 tors. eta vs tors. theta energy: -25.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -138.209441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.209441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.209441 (E_RNA) where: Base-Base interactions energy: -63.020 where: short stacking energy: -44.171 Base-Backbone interact. energy: -0.098 local terms energy: -75.091170 where: bonds (distance) C4'-P energy: -15.570 bonds (distance) P-C4' energy: -24.354 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -3.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -131.627525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.627525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.627525 (E_RNA) where: Base-Base interactions energy: -55.596 where: short stacking energy: -55.023 Base-Backbone interact. energy: -0.288 local terms energy: -75.743181 where: bonds (distance) C4'-P energy: -12.183 bonds (distance) P-C4' energy: -17.784 flat angles C4'-P-C4' energy: -18.152 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -13.023 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: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -119.574884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.574884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.574884 (E_RNA) where: Base-Base interactions energy: -45.042 where: short stacking energy: -37.472 Base-Backbone interact. energy: -0.333 local terms energy: -74.199810 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -10.299 tors. eta vs tors. theta energy: -3.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -119.003938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.003938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.003938 (E_RNA) where: Base-Base interactions energy: -42.488 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.305 local terms energy: -76.210375 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -12.265 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -381.116013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.116013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.116013 (E_RNA) where: Base-Base interactions energy: -257.573 where: short stacking energy: -115.722 Base-Backbone interact. energy: -0.439 local terms energy: -123.103773 where: bonds (distance) C4'-P energy: -22.196 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -35.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -377.342465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.342465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342465 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -122.345 Base-Backbone interact. energy: -0.001 local terms energy: -121.496384 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -374.673673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.673673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.673673 (E_RNA) where: Base-Base interactions energy: -252.516 where: short stacking energy: -117.508 Base-Backbone interact. energy: -0.000 local terms energy: -122.157613 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -35.847 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: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -385.299974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.299974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.299974 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -121.996 Base-Backbone interact. energy: -0.005 local terms energy: -124.587944 where: bonds (distance) C4'-P energy: -17.313 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -38.584 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: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -343.040294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.040294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.040294 (E_RNA) where: Base-Base interactions energy: -232.246 where: short stacking energy: -103.249 Base-Backbone interact. energy: -0.013 local terms energy: -110.780344 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -17.154 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -32.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -289.864190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.864190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.864190 (E_RNA) where: Base-Base interactions energy: -195.915 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.856 local terms energy: -93.093527 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -15.180 flat angles P-C4'-P energy: -14.216 tors. eta vs tors. theta energy: -23.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -148.484857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.484857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.484857 (E_RNA) where: Base-Base interactions energy: -75.839 where: short stacking energy: -46.421 Base-Backbone interact. energy: 3.962 local terms energy: -76.607672 where: bonds (distance) C4'-P energy: -18.817 bonds (distance) P-C4' energy: -23.164 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -5.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -113.778406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.778406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.778406 (E_RNA) where: Base-Base interactions energy: -50.066 where: short stacking energy: -37.967 Base-Backbone interact. energy: -0.404 local terms energy: -63.308374 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -18.043 flat angles P-C4'-P energy: -3.869 tors. eta vs tors. theta energy: -3.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -108.182930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.182930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.182930 (E_RNA) where: Base-Base interactions energy: -37.145 where: short stacking energy: -36.722 Base-Backbone interact. energy: -0.545 local terms energy: -70.493002 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -20.967 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: 2.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -100.405059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.405059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.405059 (E_RNA) where: Base-Base interactions energy: -33.771 where: short stacking energy: -33.273 Base-Backbone interact. energy: -0.736 local terms energy: -65.898166 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -10.442 tors. eta vs tors. theta energy: 4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -380.368512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.368512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368512 (E_RNA) where: Base-Base interactions energy: -268.214 where: short stacking energy: -112.565 Base-Backbone interact. energy: -0.258 local terms energy: -111.896774 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -22.863 flat angles P-C4'-P energy: -16.454 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -394.397450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.397450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.397450 (E_RNA) where: Base-Base interactions energy: -258.940 where: short stacking energy: -117.255 Base-Backbone interact. energy: -0.062 local terms energy: -135.395473 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -19.481 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: 3, replica: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -374.719656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.719656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.719656 (E_RNA) where: Base-Base interactions energy: -249.389 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.409 local terms energy: -124.921128 where: bonds (distance) C4'-P energy: -17.324 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -370.762342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.762342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.762342 (E_RNA) where: Base-Base interactions energy: -254.121 where: short stacking energy: -115.679 Base-Backbone interact. energy: -0.552 local terms energy: -116.088980 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -17.161 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: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -335.096579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.096579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.096579 (E_RNA) where: Base-Base interactions energy: -217.068 where: short stacking energy: -80.240 Base-Backbone interact. energy: 0.396 local terms energy: -118.424161 where: bonds (distance) C4'-P energy: -25.302 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -24.491 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: 148 Temperature: 1.150000 Total energy: -324.081446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.081446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.081446 (E_RNA) where: Base-Base interactions energy: -220.215 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.022 local terms energy: -103.844385 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -18.275 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -24.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -164.213424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.213424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.213424 (E_RNA) where: Base-Base interactions energy: -88.308 where: short stacking energy: -44.532 Base-Backbone interact. energy: -0.424 local terms energy: -75.481635 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -1.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -127.495956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.495956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.495956 (E_RNA) where: Base-Base interactions energy: -42.820 where: short stacking energy: -42.818 Base-Backbone interact. energy: 0.244 local terms energy: -84.920303 where: bonds (distance) C4'-P energy: -17.066 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -15.398 tors. eta vs tors. theta energy: -6.724 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: 4 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -120.849225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.849225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.849225 (E_RNA) where: Base-Base interactions energy: -55.828 where: short stacking energy: -38.389 Base-Backbone interact. energy: -0.349 local terms energy: -64.672376 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -18.014 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -11.788 tors. eta vs tors. theta energy: -2.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -109.708952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.708952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.708952 (E_RNA) where: Base-Base interactions energy: -42.958 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.288 local terms energy: -66.462856 where: bonds (distance) C4'-P energy: -16.658 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -11.083 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -4.575 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: 1, replica: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -395.937214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937214 (E_RNA) where: Base-Base interactions energy: -274.917 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.000 local terms energy: -121.019728 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -392.884360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.884360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.884360 (E_RNA) where: Base-Base interactions energy: -267.560 where: short stacking energy: -123.470 Base-Backbone interact. energy: -0.934 local terms energy: -124.390424 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -16.712 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: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -373.941038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.941038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.941038 (E_RNA) where: Base-Base interactions energy: -261.897 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.109 local terms energy: -111.934586 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -36.339 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: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -378.916059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.916059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.916059 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -118.178 Base-Backbone interact. energy: -0.544 local terms energy: -121.110680 where: bonds (distance) C4'-P energy: -18.052 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -22.698 flat angles P-C4'-P energy: -19.477 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -335.885375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.885375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.885375 (E_RNA) where: Base-Base interactions energy: -219.431 where: short stacking energy: -90.550 Base-Backbone interact. energy: -0.068 local terms energy: -116.386519 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -30.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -328.910130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.910130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.910130 (E_RNA) where: Base-Base interactions energy: -222.776 where: short stacking energy: -90.884 Base-Backbone interact. energy: -0.502 local terms energy: -105.631549 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -13.941 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: 7, replica: 1 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -157.893024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.893024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.893024 (E_RNA) where: Base-Base interactions energy: -93.584 where: short stacking energy: -48.033 Base-Backbone interact. energy: 1.937 local terms energy: -66.246030 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -16.182 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -6.859 tors. eta vs tors. theta energy: -1.018 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: 8, replica: 4 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -120.712710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.712710 (E_RNA) where: Base-Base interactions energy: -43.958 where: short stacking energy: -31.917 Base-Backbone interact. energy: -0.460 local terms energy: -76.294675 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -13.921 flat angles P-C4'-P energy: -9.750 tors. eta vs tors. theta energy: -3.519 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: 9 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -123.977036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.977036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.977036 (E_RNA) where: Base-Base interactions energy: -53.696 where: short stacking energy: -43.107 Base-Backbone interact. energy: -0.304 local terms energy: -69.977127 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -4.952 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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -121.639779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.639779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.639779 (E_RNA) where: Base-Base interactions energy: -53.197 where: short stacking energy: -33.322 Base-Backbone interact. energy: 0.073 local terms energy: -68.516473 where: bonds (distance) C4'-P energy: -12.986 bonds (distance) P-C4' energy: -24.688 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -11.108 tors. eta vs tors. theta energy: 2.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -393.854802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.854802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.854802 (E_RNA) where: Base-Base interactions energy: -264.474 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.327 local terms energy: -129.053332 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -392.410999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.410999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.410999 (E_RNA) where: Base-Base interactions energy: -274.780 where: short stacking energy: -118.175 Base-Backbone interact. energy: 0.060 local terms energy: -117.691668 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -23.350 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -30.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -373.331382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331382 (E_RNA) where: Base-Base interactions energy: -257.557 where: short stacking energy: -110.851 Base-Backbone interact. energy: -0.045 local terms energy: -115.730173 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -14.311 tors. eta vs tors. theta energy: -33.509 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: 10 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -379.587192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.587192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.587192 (E_RNA) where: Base-Base interactions energy: -263.402 where: short stacking energy: -112.389 Base-Backbone interact. energy: -0.017 local terms energy: -116.168274 where: bonds (distance) C4'-P energy: -18.866 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -14.597 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: 5, replica: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -329.847759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.847759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.847759 (E_RNA) where: Base-Base interactions energy: -219.866 where: short stacking energy: -95.632 Base-Backbone interact. energy: -0.236 local terms energy: -109.746389 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -16.904 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -30.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -306.251879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.251879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.251879 (E_RNA) where: Base-Base interactions energy: -189.507 where: short stacking energy: -80.413 Base-Backbone interact. energy: -0.041 local terms energy: -116.704006 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -24.997 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -29.802 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: 4 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -124.586361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.586361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.586361 (E_RNA) where: Base-Base interactions energy: -54.959 where: short stacking energy: -53.088 Base-Backbone interact. energy: 0.152 local terms energy: -69.779471 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -15.434 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -4.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -122.090060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.090060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.090060 (E_RNA) where: Base-Base interactions energy: -54.098 where: short stacking energy: -39.545 Base-Backbone interact. energy: 1.066 local terms energy: -69.057454 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -15.125 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -10.658 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: 9, replica: 6 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -114.027051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.027051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.027051 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -23.795 Base-Backbone interact. energy: -0.340 local terms energy: -63.145374 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -18.230 flat angles C4'-P-C4' energy: -18.928 flat angles P-C4'-P energy: -8.349 tors. eta vs tors. theta energy: 4.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -107.750757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.750757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.750757 (E_RNA) where: Base-Base interactions energy: -44.322 where: short stacking energy: -34.521 Base-Backbone interact. energy: -0.304 local terms energy: -63.124552 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -16.420 flat angles C4'-P-C4' energy: -14.777 flat angles P-C4'-P energy: -7.275 tors. eta vs tors. theta energy: -3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -386.578581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.578581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.578581 (E_RNA) where: Base-Base interactions energy: -262.282 where: short stacking energy: -115.403 Base-Backbone interact. energy: -0.000 local terms energy: -124.296597 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -17.296 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -18.307 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -387.813342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.813342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.813342 (E_RNA) where: Base-Base interactions energy: -263.555 where: short stacking energy: -121.250 Base-Backbone interact. energy: -0.005 local terms energy: -124.252615 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -18.939 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: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -378.146777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146777 (E_RNA) where: Base-Base interactions energy: -254.748 where: short stacking energy: -113.556 Base-Backbone interact. energy: -0.005 local terms energy: -123.393660 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -17.031 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: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -373.595450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.595450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.595450 (E_RNA) where: Base-Base interactions energy: -253.100 where: short stacking energy: -108.943 Base-Backbone interact. energy: 0.303 local terms energy: -120.798058 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -24.251 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -31.211 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: 3 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -335.289330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.289330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.289330 (E_RNA) where: Base-Base interactions energy: -226.552 where: short stacking energy: -91.588 Base-Backbone interact. energy: 2.706 local terms energy: -111.443629 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -16.847 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -29.425 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: 6, replica: 5 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -303.032609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.032609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.032609 (E_RNA) where: Base-Base interactions energy: -205.676 where: short stacking energy: -98.760 Base-Backbone interact. energy: -0.094 local terms energy: -97.262513 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -16.455 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: 7, replica: 4 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -128.461467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.461467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.461467 (E_RNA) where: Base-Base interactions energy: -57.348 where: short stacking energy: -46.910 Base-Backbone interact. energy: -0.109 local terms energy: -71.004918 where: bonds (distance) C4'-P energy: -22.097 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -18.774 flat angles P-C4'-P energy: -9.676 tors. eta vs tors. theta energy: -3.344 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: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -113.912120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.912120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.912120 (E_RNA) where: Base-Base interactions energy: -43.920 where: short stacking energy: -39.670 Base-Backbone interact. energy: 2.279 local terms energy: -72.271250 where: bonds (distance) C4'-P energy: -21.674 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -14.624 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -108.836763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.836763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.836763 (E_RNA) where: Base-Base interactions energy: -39.762 where: short stacking energy: -31.730 Base-Backbone interact. energy: 0.168 local terms energy: -69.243095 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -11.929 tors. eta vs tors. theta energy: -0.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -113.909875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.909875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.909875 (E_RNA) where: Base-Base interactions energy: -45.612 where: short stacking energy: -37.795 Base-Backbone interact. energy: 2.471 local terms energy: -70.768985 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -9.064 flat angles P-C4'-P energy: -15.569 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -390.465714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.465714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.465714 (E_RNA) where: Base-Base interactions energy: -261.073 where: short stacking energy: -117.432 Base-Backbone interact. energy: -0.021 local terms energy: -129.371521 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.823 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: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -382.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.546073 (E_RNA) where: Base-Base interactions energy: -257.133 where: short stacking energy: -126.496 Base-Backbone interact. energy: -0.404 local terms energy: -125.009168 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -38.357 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -370.147057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.147057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.147057 (E_RNA) where: Base-Base interactions energy: -247.058 where: short stacking energy: -107.949 Base-Backbone interact. energy: -0.891 local terms energy: -122.198812 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -31.357 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: 152 Temperature: 1.050000 Total energy: -368.176295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.176295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.176295 (E_RNA) where: Base-Base interactions energy: -251.435 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.151 local terms energy: -116.590472 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.513 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: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -320.252973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.252973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.252973 (E_RNA) where: Base-Base interactions energy: -207.414 where: short stacking energy: -92.313 Base-Backbone interact. energy: -0.356 local terms energy: -112.483652 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -27.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -325.097460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.097460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.097460 (E_RNA) where: Base-Base interactions energy: -220.143 where: short stacking energy: -99.355 Base-Backbone interact. energy: -0.126 local terms energy: -104.828352 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -22.131 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -121.370663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.370663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.370663 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -38.438 Base-Backbone interact. energy: -1.398 local terms energy: -76.280952 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -16.123 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: 4.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -121.277902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.277902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.277902 (E_RNA) where: Base-Base interactions energy: -47.502 where: short stacking energy: -43.172 Base-Backbone interact. energy: -0.278 local terms energy: -73.497945 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -5.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -115.407126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.407126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.407126 (E_RNA) where: Base-Base interactions energy: -51.482 where: short stacking energy: -30.312 Base-Backbone interact. energy: -0.672 local terms energy: -63.253276 where: bonds (distance) C4'-P energy: -18.224 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -13.514 tors. eta vs tors. theta energy: -1.186 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: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -106.189574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.189574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.189574 (E_RNA) where: Base-Base interactions energy: -36.003 where: short stacking energy: -34.810 Base-Backbone interact. energy: -0.373 local terms energy: -69.813506 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -10.809 flat angles P-C4'-P energy: -13.518 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -399.108913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.108913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108913 (E_RNA) where: Base-Base interactions energy: -269.125 where: short stacking energy: -123.096 Base-Backbone interact. energy: -0.023 local terms energy: -129.960727 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -38.468 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -384.780901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.780901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.780901 (E_RNA) where: Base-Base interactions energy: -259.478 where: short stacking energy: -114.014 Base-Backbone interact. energy: -0.445 local terms energy: -124.857709 where: bonds (distance) C4'-P energy: -22.109 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -383.637087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637087 (E_RNA) where: Base-Base interactions energy: -256.355 where: short stacking energy: -115.519 Base-Backbone interact. energy: -0.403 local terms energy: -126.879590 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.734 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: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -366.740161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.740161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.740161 (E_RNA) where: Base-Base interactions energy: -246.980 where: short stacking energy: -112.943 Base-Backbone interact. energy: -0.003 local terms energy: -119.756258 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -306.321819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.321819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.321819 (E_RNA) where: Base-Base interactions energy: -206.910 where: short stacking energy: -92.269 Base-Backbone interact. energy: -0.023 local terms energy: -99.388937 where: bonds (distance) C4'-P energy: -16.702 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -28.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -330.175151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.175151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.175151 (E_RNA) where: Base-Base interactions energy: -230.079 where: short stacking energy: -91.046 Base-Backbone interact. energy: -0.109 local terms energy: -99.987187 where: bonds (distance) C4'-P energy: -13.111 bonds (distance) P-C4' energy: -19.533 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -28.304 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: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -133.085885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.085885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.085885 (E_RNA) where: Base-Base interactions energy: -62.446 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.838 local terms energy: -69.801538 where: bonds (distance) C4'-P energy: -15.199 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -1.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -119.264390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.264390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.264390 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -31.467 Base-Backbone interact. energy: -1.582 local terms energy: -77.166525 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -22.252 flat angles C4'-P-C4' energy: -16.585 flat angles P-C4'-P energy: -18.610 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: 9, replica: 6 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -129.207941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.207941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.207941 (E_RNA) where: Base-Base interactions energy: -46.294 where: short stacking energy: -38.871 Base-Backbone interact. energy: -2.150 local terms energy: -80.763685 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -13.982 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -7.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -115.701912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.701912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.701912 (E_RNA) where: Base-Base interactions energy: -49.248 where: short stacking energy: -45.914 Base-Backbone interact. energy: -0.119 local terms energy: -66.334996 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -7.980 tors. eta vs tors. theta energy: -2.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -391.283553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.283553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.283553 (E_RNA) where: Base-Base interactions energy: -265.780 where: short stacking energy: -122.553 Base-Backbone interact. energy: -0.239 local terms energy: -125.264411 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -388.158712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158712 (E_RNA) where: Base-Base interactions energy: -259.560 where: short stacking energy: -122.327 Base-Backbone interact. energy: -0.430 local terms energy: -128.169167 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -38.449 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: 154 Temperature: 1.000000 Total energy: -377.178393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.178393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.178393 (E_RNA) where: Base-Base interactions energy: -248.599 where: short stacking energy: -117.605 Base-Backbone interact. energy: -0.014 local terms energy: -128.565157 where: bonds (distance) C4'-P energy: -22.404 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -37.231 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: 8 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -353.990711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.990711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.990711 (E_RNA) where: Base-Base interactions energy: -236.994 where: short stacking energy: -102.041 Base-Backbone interact. energy: -0.395 local terms energy: -116.601673 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: -31.228 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: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -333.401435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.401435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.401435 (E_RNA) where: Base-Base interactions energy: -228.917 where: short stacking energy: -95.733 Base-Backbone interact. energy: -0.189 local terms energy: -104.295252 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -25.346 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: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -302.604782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.604782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.604782 (E_RNA) where: Base-Base interactions energy: -195.686 where: short stacking energy: -95.497 Base-Backbone interact. energy: -1.021 local terms energy: -105.898154 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -20.991 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -29.122 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: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -123.848043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.848043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.848043 (E_RNA) where: Base-Base interactions energy: -49.893 where: short stacking energy: -42.395 Base-Backbone interact. energy: -0.111 local terms energy: -73.843737 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -14.128 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -9.490 tors. eta vs tors. theta energy: -4.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -138.873427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.873427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.873427 (E_RNA) where: Base-Base interactions energy: -77.709 where: short stacking energy: -50.009 Base-Backbone interact. energy: -0.319 local terms energy: -60.845446 where: bonds (distance) C4'-P energy: -16.230 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -15.521 flat angles P-C4'-P energy: -12.056 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: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -106.367749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.367749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.367749 (E_RNA) where: Base-Base interactions energy: -46.249 where: short stacking energy: -26.203 Base-Backbone interact. energy: 0.216 local terms energy: -60.334267 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -10.285 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -5.640 tors. eta vs tors. theta energy: -3.602 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: 6 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -105.783600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.783600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.783600 (E_RNA) where: Base-Base interactions energy: -51.744 where: short stacking energy: -38.712 Base-Backbone interact. energy: 2.293 local terms energy: -56.332896 where: bonds (distance) C4'-P energy: -16.968 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -11.273 flat angles P-C4'-P energy: -6.980 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -399.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.677207 (E_RNA) where: Base-Base interactions energy: -274.590 where: short stacking energy: -125.846 Base-Backbone interact. energy: -0.008 local terms energy: -125.079623 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -37.531 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: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -368.348366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.348366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.348366 (E_RNA) where: Base-Base interactions energy: -244.970 where: short stacking energy: -110.645 Base-Backbone interact. energy: -1.071 local terms energy: -122.307717 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -25.361 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -15.168 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: 2 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -379.340488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.340488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.340488 (E_RNA) where: Base-Base interactions energy: -261.162 where: short stacking energy: -117.576 Base-Backbone interact. energy: -0.575 local terms energy: -117.603836 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -35.509 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: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -351.418566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.418566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.418566 (E_RNA) where: Base-Base interactions energy: -240.743 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.127 local terms energy: -110.548564 where: bonds (distance) C4'-P energy: -21.744 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -29.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -340.615724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.615724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.615724 (E_RNA) where: Base-Base interactions energy: -236.778 where: short stacking energy: -94.285 Base-Backbone interact. energy: -0.372 local terms energy: -103.465877 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -17.516 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -31.062 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: 155 Temperature: 1.150000 Total energy: -301.267704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.267704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.267704 (E_RNA) where: Base-Base interactions energy: -203.036 where: short stacking energy: -90.977 Base-Backbone interact. energy: 4.087 local terms energy: -102.317845 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -17.214 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -20.869 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: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -158.468556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.468556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.468556 (E_RNA) where: Base-Base interactions energy: -83.188 where: short stacking energy: -42.244 Base-Backbone interact. energy: -0.460 local terms energy: -74.820516 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -7.479 tors. eta vs tors. theta energy: -6.786 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: 155 Temperature: 1.250000 Total energy: -126.269804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.269804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.269804 (E_RNA) where: Base-Base interactions energy: -60.283 where: short stacking energy: -41.844 Base-Backbone interact. energy: 2.614 local terms energy: -68.600288 where: bonds (distance) C4'-P energy: -18.597 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -18.092 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: 2.447 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: 9, replica: 9 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -114.445470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.445470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.445470 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -39.190 Base-Backbone interact. energy: -1.141 local terms energy: -73.308535 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -18.065 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -8.792 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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -104.604213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.604213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.604213 (E_RNA) where: Base-Base interactions energy: -47.917 where: short stacking energy: -37.487 Base-Backbone interact. energy: 0.203 local terms energy: -56.890169 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -11.635 flat angles P-C4'-P energy: -5.846 tors. eta vs tors. theta energy: -6.457 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: 156 Temperature: 0.900000 Total energy: -398.774251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.774251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.774251 (E_RNA) where: Base-Base interactions energy: -272.822 where: short stacking energy: -122.153 Base-Backbone interact. energy: -0.510 local terms energy: -125.441811 where: bonds (distance) C4'-P energy: -16.398 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -17.940 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -384.817660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.817660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.817660 (E_RNA) where: Base-Base interactions energy: -262.824 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.306 local terms energy: -121.688402 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -336.653899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.653899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.653899 (E_RNA) where: Base-Base interactions energy: -231.361 where: short stacking energy: -102.729 Base-Backbone interact. energy: -0.020 local terms energy: -105.272887 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -368.250955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.250955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.250955 (E_RNA) where: Base-Base interactions energy: -248.751 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.005 local terms energy: -119.494926 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -18.564 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: 5, replica: 8 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -329.851750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.851750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.851750 (E_RNA) where: Base-Base interactions energy: -222.017 where: short stacking energy: -92.286 Base-Backbone interact. energy: -0.090 local terms energy: -107.745086 where: bonds (distance) C4'-P energy: -14.132 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -25.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -294.007905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.007905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.007905 (E_RNA) where: Base-Base interactions energy: -191.062 where: short stacking energy: -77.852 Base-Backbone interact. energy: -1.649 local terms energy: -101.296525 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -13.272 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: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -167.491893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.491893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.491893 (E_RNA) where: Base-Base interactions energy: -73.970 where: short stacking energy: -69.085 Base-Backbone interact. energy: -0.914 local terms energy: -92.608421 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -17.202 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -21.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -132.725251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.725251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.725251 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -41.223 Base-Backbone interact. energy: -0.744 local terms energy: -79.010353 where: bonds (distance) C4'-P energy: -20.937 bonds (distance) P-C4' energy: -18.813 flat angles C4'-P-C4' energy: -16.635 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -6.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -108.907770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.907770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.907770 (E_RNA) where: Base-Base interactions energy: -37.399 where: short stacking energy: -37.205 Base-Backbone interact. energy: -0.225 local terms energy: -71.283611 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -0.884 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: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -103.294517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294517 (E_RNA) where: Base-Base interactions energy: -31.787 where: short stacking energy: -31.787 Base-Backbone interact. energy: -0.709 local terms energy: -70.798535 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -17.500 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: 2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -389.155546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.155546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.155546 (E_RNA) where: Base-Base interactions energy: -266.235 where: short stacking energy: -115.320 Base-Backbone interact. energy: -0.001 local terms energy: -122.919757 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -24.041 flat angles P-C4'-P energy: -19.219 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -386.086617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.086617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.086617 (E_RNA) where: Base-Base interactions energy: -258.725 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.079 local terms energy: -127.283065 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -36.604 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: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -356.810735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.810735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.810735 (E_RNA) where: Base-Base interactions energy: -252.633 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.481 local terms energy: -103.696636 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -21.571 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -381.924962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.924962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.924962 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -117.826 Base-Backbone interact. energy: -0.384 local terms energy: -121.659851 where: bonds (distance) C4'-P energy: -15.962 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -17.198 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: 5, replica: 8 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -360.086727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.086727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.086727 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -112.891 Base-Backbone interact. energy: -0.007 local terms energy: -112.840389 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -16.764 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -299.388213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.388213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.388213 (E_RNA) where: Base-Base interactions energy: -204.888 where: short stacking energy: -78.793 Base-Backbone interact. energy: -0.393 local terms energy: -94.107878 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -20.329 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: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -124.820564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.820564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.820564 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -29.634 Base-Backbone interact. energy: 0.058 local terms energy: -89.693781 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -23.468 flat angles P-C4'-P energy: -12.568 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: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -121.219997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.219997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.219997 (E_RNA) where: Base-Base interactions energy: -53.790 where: short stacking energy: -45.600 Base-Backbone interact. energy: -0.977 local terms energy: -66.452617 where: bonds (distance) C4'-P energy: -18.212 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -9.541 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: 157 Temperature: 1.300000 Total energy: -102.168165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.168165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.168165 (E_RNA) where: Base-Base interactions energy: -36.479 where: short stacking energy: -31.646 Base-Backbone interact. energy: -0.628 local terms energy: -65.060669 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.375 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -10.220 tors. eta vs tors. theta energy: 1.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -104.351541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.351541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.351541 (E_RNA) where: Base-Base interactions energy: -35.967 where: short stacking energy: -30.961 Base-Backbone interact. energy: -0.605 local terms energy: -67.778822 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -17.108 flat angles P-C4'-P energy: -8.853 tors. eta vs tors. theta energy: -2.809 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: 7 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -396.967243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.967243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.967243 (E_RNA) where: Base-Base interactions energy: -267.163 where: short stacking energy: -122.637 Base-Backbone interact. energy: -0.333 local terms energy: -129.470460 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -22.858 flat angles P-C4'-P energy: -19.003 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -379.777344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.777344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.777344 (E_RNA) where: Base-Base interactions energy: -259.417 where: short stacking energy: -112.124 Base-Backbone interact. energy: -1.109 local terms energy: -119.251161 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -25.559 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -36.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -388.805451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.805451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.805451 (E_RNA) where: Base-Base interactions energy: -258.438 where: short stacking energy: -120.024 Base-Backbone interact. energy: -0.618 local terms energy: -129.749557 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -16.932 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -337.527419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.527419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.527419 (E_RNA) where: Base-Base interactions energy: -232.749 where: short stacking energy: -93.328 Base-Backbone interact. energy: -0.013 local terms energy: -104.765881 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -15.727 flat angles P-C4'-P energy: -16.826 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: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -307.580421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.580421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.580421 (E_RNA) where: Base-Base interactions energy: -201.494 where: short stacking energy: -85.886 Base-Backbone interact. energy: -0.535 local terms energy: -105.551021 where: bonds (distance) C4'-P energy: -12.107 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.019 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -27.736 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: 8 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -350.620971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.620971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.620971 (E_RNA) where: Base-Base interactions energy: -239.937 where: short stacking energy: -100.597 Base-Backbone interact. energy: -0.007 local terms energy: -110.677219 where: bonds (distance) C4'-P energy: -19.295 bonds (distance) P-C4' energy: -20.571 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.706 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: 7, replica: 6 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -126.605270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.605270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.605270 (E_RNA) where: Base-Base interactions energy: -40.739 where: short stacking energy: -40.739 Base-Backbone interact. energy: -0.146 local terms energy: -85.720327 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -14.013 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -9.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -123.136871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.136871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.136871 (E_RNA) where: Base-Base interactions energy: -59.728 where: short stacking energy: -34.998 Base-Backbone interact. energy: 0.080 local terms energy: -63.488386 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -15.453 flat angles C4'-P-C4' energy: -13.316 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -1.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -115.622740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.622740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.622740 (E_RNA) where: Base-Base interactions energy: -38.629 where: short stacking energy: -36.183 Base-Backbone interact. energy: -0.231 local terms energy: -76.762330 where: bonds (distance) C4'-P energy: -15.820 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -11.527 tors. eta vs tors. theta energy: -5.828 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -119.552415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.552415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.552415 (E_RNA) where: Base-Base interactions energy: -42.262 where: short stacking energy: -39.187 Base-Backbone interact. energy: -0.152 local terms energy: -77.139084 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -17.461 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -390.106087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.106087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.106087 (E_RNA) where: Base-Base interactions energy: -270.816 where: short stacking energy: -118.410 Base-Backbone interact. energy: -0.002 local terms energy: -119.288065 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -384.321085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321085 (E_RNA) where: Base-Base interactions energy: -256.410 where: short stacking energy: -115.331 Base-Backbone interact. energy: -0.525 local terms energy: -127.386430 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -16.834 tors. eta vs tors. theta energy: -37.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -374.372882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372882 (E_RNA) where: Base-Base interactions energy: -247.800 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.300 local terms energy: -126.272931 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.279 tors. eta vs tors. theta energy: -34.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -329.388815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.388815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.388815 (E_RNA) where: Base-Base interactions energy: -219.487 where: short stacking energy: -104.805 Base-Backbone interact. energy: -0.676 local terms energy: -109.225613 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -15.594 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -30.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -289.607982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.607982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.607982 (E_RNA) where: Base-Base interactions energy: -200.892 where: short stacking energy: -87.408 Base-Backbone interact. energy: -1.348 local terms energy: -87.368627 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -19.227 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -11.840 tors. eta vs tors. theta energy: -15.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -352.458894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.458894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.458894 (E_RNA) where: Base-Base interactions energy: -239.734 where: short stacking energy: -104.182 Base-Backbone interact. energy: -0.310 local terms energy: -112.414937 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -32.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -134.147774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.147774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.147774 (E_RNA) where: Base-Base interactions energy: -57.842 where: short stacking energy: -52.190 Base-Backbone interact. energy: 0.315 local terms energy: -76.620107 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -14.628 flat angles P-C4'-P energy: -10.360 tors. eta vs tors. theta energy: -6.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -118.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.129993 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -22.372 Base-Backbone interact. energy: -0.133 local terms energy: -68.420610 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: 6.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -113.522288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.522288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.522288 (E_RNA) where: Base-Base interactions energy: -51.465 where: short stacking energy: -31.778 Base-Backbone interact. energy: -1.013 local terms energy: -61.044662 where: bonds (distance) C4'-P energy: -16.583 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -13.022 flat angles P-C4'-P energy: -6.808 tors. eta vs tors. theta energy: -3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -101.685006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.685006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.685006 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -27.947 Base-Backbone interact. energy: -0.866 local terms energy: -61.807202 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -16.907 flat angles P-C4'-P energy: -6.884 tors. eta vs tors. theta energy: 3.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -382.867935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867935 (E_RNA) where: Base-Base interactions energy: -262.726 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.037 local terms energy: -120.105900 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -35.019 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -389.532278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.532278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.532278 (E_RNA) where: Base-Base interactions energy: -269.308 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.459 local terms energy: -119.764748 where: bonds (distance) C4'-P energy: -20.374 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -24.168 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -36.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -375.355370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.355370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.355370 (E_RNA) where: Base-Base interactions energy: -256.027 where: short stacking energy: -109.315 Base-Backbone interact. energy: 0.866 local terms energy: -120.194573 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -332.924230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.924230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.924230 (E_RNA) where: Base-Base interactions energy: -223.034 where: short stacking energy: -90.086 Base-Backbone interact. energy: 0.282 local terms energy: -110.172289 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -28.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -357.149344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.149344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.149344 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -105.815 Base-Backbone interact. energy: -0.198 local terms energy: -112.371458 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.518 flat angles P-C4'-P energy: -16.987 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: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -293.204565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.204565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.204565 (E_RNA) where: Base-Base interactions energy: -196.067 where: short stacking energy: -77.343 Base-Backbone interact. energy: 0.174 local terms energy: -97.311807 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -16.630 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -18.497 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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -137.889041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.889041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.889041 (E_RNA) where: Base-Base interactions energy: -57.622 where: short stacking energy: -49.645 Base-Backbone interact. energy: -0.964 local terms energy: -79.303343 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -8.915 tors. eta vs tors. theta energy: -4.551 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -129.645553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.645553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.645553 (E_RNA) where: Base-Base interactions energy: -64.347 where: short stacking energy: -59.732 Base-Backbone interact. energy: -0.556 local terms energy: -64.741919 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -16.038 flat angles C4'-P-C4' energy: -14.466 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -8.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -107.231280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.231280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.231280 (E_RNA) where: Base-Base interactions energy: -32.473 where: short stacking energy: -32.907 Base-Backbone interact. energy: -0.598 local terms energy: -74.159607 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -16.017 tors. eta vs tors. theta energy: -1.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -123.830947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.830947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.830947 (E_RNA) where: Base-Base interactions energy: -45.594 where: short stacking energy: -44.213 Base-Backbone interact. energy: -0.172 local terms energy: -78.065045 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -14.894 flat angles P-C4'-P energy: -12.728 tors. eta vs tors. theta energy: -12.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.883008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.883008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.883008 (E_RNA) where: Base-Base interactions energy: -262.182 where: short stacking energy: -117.580 Base-Backbone interact. energy: -0.006 local terms energy: -130.695059 where: bonds (distance) C4'-P energy: -22.950 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -18.175 tors. eta vs tors. theta energy: -35.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -383.521732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.521732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.521732 (E_RNA) where: Base-Base interactions energy: -261.295 where: short stacking energy: -119.340 Base-Backbone interact. energy: 0.095 local terms energy: -122.322273 where: bonds (distance) C4'-P energy: -19.236 bonds (distance) P-C4' energy: -21.193 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -38.612 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: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -375.836201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.836201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.836201 (E_RNA) where: Base-Base interactions energy: -252.136 where: short stacking energy: -116.449 Base-Backbone interact. energy: 0.324 local terms energy: -124.024846 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -26.873 flat angles P-C4'-P energy: -15.969 tors. eta vs tors. theta energy: -33.311 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: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -367.481020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.481020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.481020 (E_RNA) where: Base-Base interactions energy: -252.511 where: short stacking energy: -115.489 Base-Backbone interact. energy: -0.265 local terms energy: -114.705695 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -13.087 tors. eta vs tors. theta energy: -33.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -322.450580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.450580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.450580 (E_RNA) where: Base-Base interactions energy: -210.972 where: short stacking energy: -90.175 Base-Backbone interact. energy: -0.138 local terms energy: -111.340345 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -20.644 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -26.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -299.555292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.555292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.555292 (E_RNA) where: Base-Base interactions energy: -193.811 where: short stacking energy: -76.569 Base-Backbone interact. energy: -0.318 local terms energy: -105.426958 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -26.531 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -21.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -126.051148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.051148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.051148 (E_RNA) where: Base-Base interactions energy: -46.253 where: short stacking energy: -46.253 Base-Backbone interact. energy: -0.262 local terms energy: -79.535997 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -13.797 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -124.733028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.733028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.733028 (E_RNA) where: Base-Base interactions energy: -45.537 where: short stacking energy: -35.478 Base-Backbone interact. energy: -0.304 local terms energy: -78.891800 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -20.184 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -5.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -122.596234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.596234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.596234 (E_RNA) where: Base-Base interactions energy: -49.205 where: short stacking energy: -44.642 Base-Backbone interact. energy: 0.543 local terms energy: -73.934430 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -8.891 tors. eta vs tors. theta energy: -4.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -107.708376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.708376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.708376 (E_RNA) where: Base-Base interactions energy: -45.103 where: short stacking energy: -43.874 Base-Backbone interact. energy: -0.241 local terms energy: -62.364866 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -14.285 flat angles P-C4'-P energy: -12.978 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: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -393.966585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.966585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.966585 (E_RNA) where: Base-Base interactions energy: -267.169 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.035 local terms energy: -126.762681 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.565 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -15.616 tors. eta vs tors. theta energy: -36.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -380.474475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.474475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.474475 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -114.152 Base-Backbone interact. energy: -0.017 local terms energy: -117.961246 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -21.310 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -35.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -385.425289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.425289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.425289 (E_RNA) where: Base-Base interactions energy: -256.585 where: short stacking energy: -115.069 Base-Backbone interact. energy: -0.003 local terms energy: -128.836547 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -37.067 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -362.878547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.878547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.878547 (E_RNA) where: Base-Base interactions energy: -244.628 where: short stacking energy: -101.930 Base-Backbone interact. energy: -0.007 local terms energy: -118.243891 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -24.174 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -31.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -316.597430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.597430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.597430 (E_RNA) where: Base-Base interactions energy: -220.610 where: short stacking energy: -102.559 Base-Backbone interact. energy: -0.162 local terms energy: -95.825203 where: bonds (distance) C4'-P energy: -14.836 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -12.082 tors. eta vs tors. theta energy: -25.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -324.231319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.231319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.231319 (E_RNA) where: Base-Base interactions energy: -223.994 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.810 local terms energy: -99.426718 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -16.744 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -14.477 tors. eta vs tors. theta energy: -25.422 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: 9 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -142.066426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.066426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.066426 (E_RNA) where: Base-Base interactions energy: -73.655 where: short stacking energy: -58.305 Base-Backbone interact. energy: -0.397 local terms energy: -68.014436 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -9.566 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -8.203 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: 162 Temperature: 1.250000 Total energy: -143.225608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.225608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.225608 (E_RNA) where: Base-Base interactions energy: -64.128 where: short stacking energy: -43.176 Base-Backbone interact. energy: -0.355 local terms energy: -78.742407 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -18.564 flat angles P-C4'-P energy: -12.120 tors. eta vs tors. theta energy: -7.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -113.205892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.205892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.205892 (E_RNA) where: Base-Base interactions energy: -46.478 where: short stacking energy: -44.083 Base-Backbone interact. energy: 0.441 local terms energy: -67.169294 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -13.748 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -123.028710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.028710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.028710 (E_RNA) where: Base-Base interactions energy: -47.189 where: short stacking energy: -38.469 Base-Backbone interact. energy: 0.394 local terms energy: -76.233670 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -2.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -386.985145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.985145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.985145 (E_RNA) where: Base-Base interactions energy: -269.303 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.002 local terms energy: -117.679848 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -36.687 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: 8 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -392.240765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.240765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.240765 (E_RNA) where: Base-Base interactions energy: -268.656 where: short stacking energy: -118.218 Base-Backbone interact. energy: -0.012 local terms energy: -123.572650 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.794 flat angles P-C4'-P energy: -20.431 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: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -372.762304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.762304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.762304 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -111.758 Base-Backbone interact. energy: -0.770 local terms energy: -121.126140 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -33.049 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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -371.969928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.969928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.969928 (E_RNA) where: Base-Base interactions energy: -252.736 where: short stacking energy: -113.121 Base-Backbone interact. energy: -0.014 local terms energy: -119.219511 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -33.562 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: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -312.001883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.001883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.001883 (E_RNA) where: Base-Base interactions energy: -212.181 where: short stacking energy: -85.786 Base-Backbone interact. energy: 0.744 local terms energy: -100.564681 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -19.545 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -303.596408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.596408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.596408 (E_RNA) where: Base-Base interactions energy: -207.574 where: short stacking energy: -93.256 Base-Backbone interact. energy: -0.339 local terms energy: -95.683274 where: bonds (distance) C4'-P energy: -17.551 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -20.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -127.589191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.589191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.589191 (E_RNA) where: Base-Base interactions energy: -59.063 where: short stacking energy: -51.256 Base-Backbone interact. energy: -1.382 local terms energy: -67.144308 where: bonds (distance) C4'-P energy: -10.816 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -7.157 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: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -120.589107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.589107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.589107 (E_RNA) where: Base-Base interactions energy: -60.248 where: short stacking energy: -42.339 Base-Backbone interact. energy: -1.714 local terms energy: -58.627462 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -15.771 flat angles P-C4'-P energy: -4.349 tors. eta vs tors. theta energy: 0.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -111.245051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.245051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.245051 (E_RNA) where: Base-Base interactions energy: -35.151 where: short stacking energy: -30.300 Base-Backbone interact. energy: -0.263 local terms energy: -75.830907 where: bonds (distance) C4'-P energy: -22.696 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -17.855 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -1.944 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: 4 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -109.061275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.061275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.061275 (E_RNA) where: Base-Base interactions energy: -33.834 where: short stacking energy: -31.870 Base-Backbone interact. energy: -0.361 local terms energy: -74.866163 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -16.922 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -0.345 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: 1, replica: 8 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -392.656919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.656919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.656919 (E_RNA) where: Base-Base interactions energy: -274.375 where: short stacking energy: -126.330 Base-Backbone interact. energy: -0.037 local terms energy: -118.245098 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -15.111 tors. eta vs tors. theta energy: -36.482 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: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -386.673811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.673811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.673811 (E_RNA) where: Base-Base interactions energy: -263.171 where: short stacking energy: -115.707 Base-Backbone interact. energy: -0.085 local terms energy: -123.417800 where: bonds (distance) C4'-P energy: -17.693 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -376.897041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.897041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.897041 (E_RNA) where: Base-Base interactions energy: -255.201 where: short stacking energy: -116.137 Base-Backbone interact. energy: -0.039 local terms energy: -121.657060 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -33.518 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: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -364.977167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.977167 (E_RNA) where: Base-Base interactions energy: -247.018 where: short stacking energy: -112.704 Base-Backbone interact. energy: -0.149 local terms energy: -117.810636 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -17.716 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -17.682 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: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -311.279039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.279039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.279039 (E_RNA) where: Base-Base interactions energy: -210.899 where: short stacking energy: -80.297 Base-Backbone interact. energy: -1.024 local terms energy: -99.355919 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -297.075200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.075200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.075200 (E_RNA) where: Base-Base interactions energy: -198.423 where: short stacking energy: -89.791 Base-Backbone interact. energy: -0.176 local terms energy: -98.476371 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -21.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -139.541157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.541157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.541157 (E_RNA) where: Base-Base interactions energy: -62.460 where: short stacking energy: -38.098 Base-Backbone interact. energy: -0.121 local terms energy: -76.961099 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -13.129 flat angles P-C4'-P energy: -14.812 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: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -118.771093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.771093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.771093 (E_RNA) where: Base-Base interactions energy: -46.842 where: short stacking energy: -44.199 Base-Backbone interact. energy: -0.097 local terms energy: -71.832416 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -16.288 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -11.054 tors. eta vs tors. theta energy: -2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -109.034982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.034982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.034982 (E_RNA) where: Base-Base interactions energy: -42.032 where: short stacking energy: -18.436 Base-Backbone interact. energy: -0.586 local terms energy: -66.417665 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -15.732 flat angles P-C4'-P energy: -11.576 tors. eta vs tors. theta energy: 1.933 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -105.747157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.747157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.747157 (E_RNA) where: Base-Base interactions energy: -31.631 where: short stacking energy: -29.667 Base-Backbone interact. energy: -0.216 local terms energy: -73.900414 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -6.393 tors. eta vs tors. theta energy: -2.153 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: 8 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -396.285165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.285165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.285165 (E_RNA) where: Base-Base interactions energy: -272.248 where: short stacking energy: -124.624 Base-Backbone interact. energy: -0.066 local terms energy: -123.971332 where: bonds (distance) C4'-P energy: -18.284 bonds (distance) P-C4' energy: -24.151 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -36.493 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: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -395.315382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.315382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.315382 (E_RNA) where: Base-Base interactions energy: -270.051 where: short stacking energy: -121.980 Base-Backbone interact. energy: -0.594 local terms energy: -124.670216 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -14.617 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: 3, replica: 7 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -374.640186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.640186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.640186 (E_RNA) where: Base-Base interactions energy: -255.443 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.741 local terms energy: -118.456452 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -23.346 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: -32.342 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: 2 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -383.562488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.562488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.562488 (E_RNA) where: Base-Base interactions energy: -264.318 where: short stacking energy: -120.367 Base-Backbone interact. energy: -1.680 local terms energy: -117.564374 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -18.676 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.558 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -318.833787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.833787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.833787 (E_RNA) where: Base-Base interactions energy: -208.037 where: short stacking energy: -88.733 Base-Backbone interact. energy: -0.051 local terms energy: -110.745305 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -26.028 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: 165 Temperature: 1.150000 Total energy: -281.445093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.445093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.445093 (E_RNA) where: Base-Base interactions energy: -174.878 where: short stacking energy: -71.150 Base-Backbone interact. energy: -1.282 local terms energy: -105.285073 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -19.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -171.144118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.144118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.144118 (E_RNA) where: Base-Base interactions energy: -101.475 where: short stacking energy: -49.941 Base-Backbone interact. energy: -0.862 local terms energy: -68.807615 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -13.846 flat angles P-C4'-P energy: -4.319 tors. eta vs tors. theta energy: -8.666 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: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -117.553772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.553772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.553772 (E_RNA) where: Base-Base interactions energy: -48.999 where: short stacking energy: -38.480 Base-Backbone interact. energy: -0.138 local terms energy: -68.416838 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -11.841 tors. eta vs tors. theta energy: -0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -114.890942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.890942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.890942 (E_RNA) where: Base-Base interactions energy: -40.368 where: short stacking energy: -40.064 Base-Backbone interact. energy: -0.113 local terms energy: -74.409957 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -16.997 flat angles P-C4'-P energy: -11.655 tors. eta vs tors. theta energy: -2.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -108.411575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.411575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.411575 (E_RNA) where: Base-Base interactions energy: -38.072 where: short stacking energy: -36.385 Base-Backbone interact. energy: -0.332 local terms energy: -70.007514 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -19.821 flat angles C4'-P-C4' energy: -17.148 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -7.387 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: 166 Temperature: 0.900000 Total energy: -395.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.639596 (E_RNA) where: Base-Base interactions energy: -269.530 where: short stacking energy: -126.960 Base-Backbone interact. energy: 0.058 local terms energy: -126.167239 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -381.295933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295933 (E_RNA) where: Base-Base interactions energy: -263.207 where: short stacking energy: -120.756 Base-Backbone interact. energy: -0.011 local terms energy: -118.078241 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -21.264 flat angles C4'-P-C4' energy: -23.923 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -37.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -384.995743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.995743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.995743 (E_RNA) where: Base-Base interactions energy: -264.326 where: short stacking energy: -121.518 Base-Backbone interact. energy: -0.002 local terms energy: -120.667497 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -364.764581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.764581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.764581 (E_RNA) where: Base-Base interactions energy: -245.042 where: short stacking energy: -108.408 Base-Backbone interact. energy: -0.160 local terms energy: -119.562551 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -23.312 flat angles C4'-P-C4' energy: -26.474 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.979 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -346.462416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.462416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462416 (E_RNA) where: Base-Base interactions energy: -225.785 where: short stacking energy: -106.995 Base-Backbone interact. energy: -0.302 local terms energy: -120.375294 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -29.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -284.199553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.199553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.199553 (E_RNA) where: Base-Base interactions energy: -186.233 where: short stacking energy: -72.345 Base-Backbone interact. energy: -1.526 local terms energy: -96.440137 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -14.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -158.443562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.443562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.443562 (E_RNA) where: Base-Base interactions energy: -76.398 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.320 local terms energy: -81.725955 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -25.487 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -3.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -118.014461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.014461 (E_RNA) where: Base-Base interactions energy: -37.365 where: short stacking energy: -37.365 Base-Backbone interact. energy: -0.387 local terms energy: -80.262172 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -18.775 flat angles P-C4'-P energy: -8.189 tors. eta vs tors. theta energy: -8.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -122.110249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.110249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.110249 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -38.547 Base-Backbone interact. energy: 0.829 local terms energy: -75.832715 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -3.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -100.830932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.830932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.830932 (E_RNA) where: Base-Base interactions energy: -31.132 where: short stacking energy: -25.471 Base-Backbone interact. energy: 0.809 local terms energy: -70.508416 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -16.135 tors. eta vs tors. theta energy: 3.551 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: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -393.398489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.398489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.398489 (E_RNA) where: Base-Base interactions energy: -268.616 where: short stacking energy: -114.533 Base-Backbone interact. energy: -0.005 local terms energy: -124.777497 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.830 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -386.317314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.317314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.317314 (E_RNA) where: Base-Base interactions energy: -258.092 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.038 local terms energy: -128.187354 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -37.743 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -381.845332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.845332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.845332 (E_RNA) where: Base-Base interactions energy: -256.380 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.002 local terms energy: -125.464219 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -37.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -334.682272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.682272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682272 (E_RNA) where: Base-Base interactions energy: -229.004 where: short stacking energy: -100.488 Base-Backbone interact. energy: -0.118 local terms energy: -105.559873 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.253 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -359.427106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.427106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.427106 (E_RNA) where: Base-Base interactions energy: -238.011 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.017 local terms energy: -121.398830 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -17.441 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -276.449125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.449125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.449125 (E_RNA) where: Base-Base interactions energy: -176.596 where: short stacking energy: -77.181 Base-Backbone interact. energy: -0.291 local terms energy: -99.561722 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -22.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -185.723006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.723006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.723006 (E_RNA) where: Base-Base interactions energy: -101.888 where: short stacking energy: -50.316 Base-Backbone interact. energy: -0.749 local terms energy: -83.086271 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.677 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: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -115.715848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.715848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.715848 (E_RNA) where: Base-Base interactions energy: -42.664 where: short stacking energy: -39.338 Base-Backbone interact. energy: 2.548 local terms energy: -75.600084 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -17.390 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -116.020540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.020540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.020540 (E_RNA) where: Base-Base interactions energy: -38.738 where: short stacking energy: -38.738 Base-Backbone interact. energy: 2.951 local terms energy: -80.233445 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -15.369 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: 10, replica: 4 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -121.704767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.704767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.704767 (E_RNA) where: Base-Base interactions energy: -57.847 where: short stacking energy: -36.249 Base-Backbone interact. energy: -0.044 local terms energy: -63.813534 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.523 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -397.351773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.351773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.351773 (E_RNA) where: Base-Base interactions energy: -267.105 where: short stacking energy: -118.130 Base-Backbone interact. energy: -0.642 local terms energy: -129.605102 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -21.330 flat angles C4'-P-C4' energy: -22.681 flat angles P-C4'-P energy: -23.212 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: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -383.639014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639014 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -114.816 Base-Backbone interact. energy: -0.682 local terms energy: -127.168080 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.102 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: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -383.398464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.398464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.398464 (E_RNA) where: Base-Base interactions energy: -258.993 where: short stacking energy: -118.112 Base-Backbone interact. energy: -0.022 local terms energy: -124.383989 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -36.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -330.094280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.094280 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -98.380 Base-Backbone interact. energy: -0.052 local terms energy: -108.881211 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -30.209 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: 5, replica: 2 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -356.019909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019909 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -106.239 Base-Backbone interact. energy: -0.580 local terms energy: -111.026380 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -21.130 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -290.366570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.366570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.366570 (E_RNA) where: Base-Base interactions energy: -195.090 where: short stacking energy: -78.257 Base-Backbone interact. energy: -0.316 local terms energy: -94.959623 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -20.438 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -17.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -139.055124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.055124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.055124 (E_RNA) where: Base-Base interactions energy: -64.332 where: short stacking energy: -63.179 Base-Backbone interact. energy: 0.678 local terms energy: -75.400484 where: bonds (distance) C4'-P energy: -18.110 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -7.920 tors. eta vs tors. theta energy: -8.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -174.415018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.415018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.415018 (E_RNA) where: Base-Base interactions energy: -90.413 where: short stacking energy: -46.524 Base-Backbone interact. energy: 0.886 local terms energy: -84.887697 where: bonds (distance) C4'-P energy: -13.044 bonds (distance) P-C4' energy: -24.313 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -7.520 tors. eta vs tors. theta energy: -15.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -108.680107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.680107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.680107 (E_RNA) where: Base-Base interactions energy: -37.772 where: short stacking energy: -31.243 Base-Backbone interact. energy: -0.227 local terms energy: -70.680985 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -11.264 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -115.908870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.908870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.908870 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -35.529 Base-Backbone interact. energy: -0.299 local terms energy: -75.877908 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -22.190 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -3.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -383.953753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.953753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.953753 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.146 local terms energy: -115.413478 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -22.971 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -36.641 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: 2, replica: 7 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -383.345474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.345474 (E_RNA) where: Base-Base interactions energy: -270.421 where: short stacking energy: -122.238 Base-Backbone interact. energy: -0.033 local terms energy: -112.891999 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -12.413 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: 8 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -385.239435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.239435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.239435 (E_RNA) where: Base-Base interactions energy: -264.297 where: short stacking energy: -115.738 Base-Backbone interact. energy: -0.034 local terms energy: -120.907977 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: -37.747 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: 2 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -356.338183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.338183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.338183 (E_RNA) where: Base-Base interactions energy: -240.062 where: short stacking energy: -101.179 Base-Backbone interact. energy: -0.241 local terms energy: -116.034836 where: bonds (distance) C4'-P energy: -15.689 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -30.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -317.682276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.682276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.682276 (E_RNA) where: Base-Base interactions energy: -220.370 where: short stacking energy: -92.359 Base-Backbone interact. energy: -0.382 local terms energy: -96.930342 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -27.355 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: 5 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -291.904190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.904190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.904190 (E_RNA) where: Base-Base interactions energy: -196.553 where: short stacking energy: -84.661 Base-Backbone interact. energy: 1.015 local terms energy: -96.366094 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -24.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -130.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.915576 (E_RNA) where: Base-Base interactions energy: -59.124 where: short stacking energy: -47.685 Base-Backbone interact. energy: 2.805 local terms energy: -74.596790 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -15.478 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -172.681155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.681155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.681155 (E_RNA) where: Base-Base interactions energy: -89.978 where: short stacking energy: -51.444 Base-Backbone interact. energy: -0.464 local terms energy: -82.239339 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -7.310 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -112.657537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.657537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.657537 (E_RNA) where: Base-Base interactions energy: -44.688 where: short stacking energy: -34.512 Base-Backbone interact. energy: 0.153 local terms energy: -68.122277 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -10.689 tors. eta vs tors. theta energy: -1.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -104.257118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.257118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.257118 (E_RNA) where: Base-Base interactions energy: -47.070 where: short stacking energy: -47.470 Base-Backbone interact. energy: -0.492 local terms energy: -56.695865 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -2.036 tors. eta vs tors. theta energy: 1.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -396.273475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.273475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.273475 (E_RNA) where: Base-Base interactions energy: -272.341 where: short stacking energy: -121.241 Base-Backbone interact. energy: 1.332 local terms energy: -125.265348 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -386.365339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.365339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.365339 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -116.260 Base-Backbone interact. energy: -0.208 local terms energy: -125.065271 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -37.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -378.778761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.778761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.778761 (E_RNA) where: Base-Base interactions energy: -253.712 where: short stacking energy: -116.381 Base-Backbone interact. energy: -0.063 local terms energy: -125.004110 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -37.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -376.108542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.108542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.108542 (E_RNA) where: Base-Base interactions energy: -254.386 where: short stacking energy: -114.153 Base-Backbone interact. energy: 0.019 local terms energy: -121.742251 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.430 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: 5, replica: 5 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -303.114301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.114301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.114301 (E_RNA) where: Base-Base interactions energy: -188.343 where: short stacking energy: -90.993 Base-Backbone interact. energy: -0.063 local terms energy: -114.708709 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -27.832 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: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -296.158765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.158765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.158765 (E_RNA) where: Base-Base interactions energy: -180.854 where: short stacking energy: -83.291 Base-Backbone interact. energy: -0.004 local terms energy: -115.300985 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.835 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -168.792478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.792478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.792478 (E_RNA) where: Base-Base interactions energy: -76.195 where: short stacking energy: -45.988 Base-Backbone interact. energy: -0.482 local terms energy: -92.115814 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.082 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -6.691 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: 8, replica: 1 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -115.313950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.313950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.313950 (E_RNA) where: Base-Base interactions energy: -35.815 where: short stacking energy: -35.815 Base-Backbone interact. energy: -0.504 local terms energy: -78.995845 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -22.170 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -107.642114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.642114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.642114 (E_RNA) where: Base-Base interactions energy: -36.798 where: short stacking energy: -35.840 Base-Backbone interact. energy: -0.382 local terms energy: -70.461784 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -16.018 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: 4 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -101.009793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.009793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.009793 (E_RNA) where: Base-Base interactions energy: -39.988 where: short stacking energy: -29.812 Base-Backbone interact. energy: -0.376 local terms energy: -60.645567 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: 11.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -393.567595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.567595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.567595 (E_RNA) where: Base-Base interactions energy: -270.026 where: short stacking energy: -122.342 Base-Backbone interact. energy: -0.002 local terms energy: -123.540423 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -14.265 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: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -388.929023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.929023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.929023 (E_RNA) where: Base-Base interactions energy: -263.279 where: short stacking energy: -119.677 Base-Backbone interact. energy: -0.016 local terms energy: -125.634694 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -24.393 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -37.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -372.714848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.714848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.714848 (E_RNA) where: Base-Base interactions energy: -259.035 where: short stacking energy: -113.746 Base-Backbone interact. energy: 0.779 local terms energy: -114.458765 where: bonds (distance) C4'-P energy: -12.513 bonds (distance) P-C4' energy: -22.036 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -18.131 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: 4, replica: 8 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -363.014735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.014735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.014735 (E_RNA) where: Base-Base interactions energy: -248.418 where: short stacking energy: -110.464 Base-Backbone interact. energy: -0.689 local terms energy: -113.907858 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -22.878 flat angles P-C4'-P energy: -16.734 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: 5, replica: 5 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -313.283252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.283252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.283252 (E_RNA) where: Base-Base interactions energy: -211.785 where: short stacking energy: -88.586 Base-Backbone interact. energy: -0.777 local terms energy: -100.720507 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -25.448 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: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -266.681232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.681232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.681232 (E_RNA) where: Base-Base interactions energy: -178.892 where: short stacking energy: -77.244 Base-Backbone interact. energy: -0.016 local terms energy: -87.773568 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -14.895 flat angles C4'-P-C4' energy: -18.711 flat angles P-C4'-P energy: -19.640 tors. eta vs tors. theta energy: -10.361 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: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -169.130354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.130354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.130354 (E_RNA) where: Base-Base interactions energy: -86.130 where: short stacking energy: -58.318 Base-Backbone interact. energy: -0.310 local terms energy: -82.690163 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -19.522 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -10.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -125.505912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.505912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.505912 (E_RNA) where: Base-Base interactions energy: -46.701 where: short stacking energy: -42.047 Base-Backbone interact. energy: -0.357 local terms energy: -78.447905 where: bonds (distance) C4'-P energy: -16.487 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -16.204 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -104.966677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.966677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.966677 (E_RNA) where: Base-Base interactions energy: -28.906 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.540 local terms energy: -75.520491 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -16.142 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -2.496 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: 10, replica: 4 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -110.626872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.626872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626872 (E_RNA) where: Base-Base interactions energy: -44.555 where: short stacking energy: -30.245 Base-Backbone interact. energy: -0.295 local terms energy: -65.776925 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -18.312 flat angles P-C4'-P energy: -11.430 tors. eta vs tors. theta energy: 2.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -392.461891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.461891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.461891 (E_RNA) where: Base-Base interactions energy: -262.409 where: short stacking energy: -115.686 Base-Backbone interact. energy: -0.103 local terms energy: -129.949639 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -37.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -378.273129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.273129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.273129 (E_RNA) where: Base-Base interactions energy: -261.243 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.013 local terms energy: -117.017201 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -26.974 flat angles P-C4'-P energy: -19.633 tors. eta vs tors. theta energy: -29.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -374.714305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.714305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.714305 (E_RNA) where: Base-Base interactions energy: -258.692 where: short stacking energy: -115.590 Base-Backbone interact. energy: -0.088 local terms energy: -115.933936 where: bonds (distance) C4'-P energy: -17.355 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -370.158908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.158908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.158908 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.470 local terms energy: -116.029838 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -33.491 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: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -327.356958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.356958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.356958 (E_RNA) where: Base-Base interactions energy: -231.770 where: short stacking energy: -95.353 Base-Backbone interact. energy: -0.354 local terms energy: -95.232970 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -16.158 flat angles P-C4'-P energy: -12.671 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: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -284.143021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.143021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.143021 (E_RNA) where: Base-Base interactions energy: -177.144 where: short stacking energy: -79.183 Base-Backbone interact. energy: -0.318 local terms energy: -106.680398 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -19.789 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -24.545 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: 9 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -122.339282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.339282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.339282 (E_RNA) where: Base-Base interactions energy: -38.912 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.936 local terms energy: -82.490696 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -19.939 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -2.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -157.245025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.245025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.245025 (E_RNA) where: Base-Base interactions energy: -93.466 where: short stacking energy: -60.555 Base-Backbone interact. energy: 3.190 local terms energy: -66.969170 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -12.269 flat angles C4'-P-C4' energy: -12.634 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -6.719 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: 4 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -112.028657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.028657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.028657 (E_RNA) where: Base-Base interactions energy: -45.047 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.325 local terms energy: -66.656361 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -18.551 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -6.513 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: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -104.702460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.702460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.702460 (E_RNA) where: Base-Base interactions energy: -38.739 where: short stacking energy: -38.739 Base-Backbone interact. energy: -0.207 local terms energy: -65.756273 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -9.495 tors. eta vs tors. theta energy: 4.055 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -401.099590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.099590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.099590 (E_RNA) where: Base-Base interactions energy: -273.274 where: short stacking energy: -123.687 Base-Backbone interact. energy: -0.094 local terms energy: -127.731504 where: bonds (distance) C4'-P energy: -19.525 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -388.438344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.438344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.438344 (E_RNA) where: Base-Base interactions energy: -256.461 where: short stacking energy: -115.381 Base-Backbone interact. energy: 0.412 local terms energy: -132.390246 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -371.485416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.485416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.485416 (E_RNA) where: Base-Base interactions energy: -249.647 where: short stacking energy: -107.379 Base-Backbone interact. energy: -0.773 local terms energy: -121.065770 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -18.887 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: 2 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -372.444437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.444437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.444437 (E_RNA) where: Base-Base interactions energy: -254.684 where: short stacking energy: -114.066 Base-Backbone interact. energy: -0.106 local terms energy: -117.654390 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -20.226 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -337.888596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.888596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.888596 (E_RNA) where: Base-Base interactions energy: -226.417 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.155 local terms energy: -111.316202 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -16.094 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: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -270.362162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.362162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.362162 (E_RNA) where: Base-Base interactions energy: -168.930 where: short stacking energy: -70.295 Base-Backbone interact. energy: -0.445 local terms energy: -100.986626 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: -19.400 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: 9 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -125.914267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.914267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.914267 (E_RNA) where: Base-Base interactions energy: -50.585 where: short stacking energy: -45.181 Base-Backbone interact. energy: -0.943 local terms energy: -74.386588 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -12.248 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: 8, replica: 4 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -135.584233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.584233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.584233 (E_RNA) where: Base-Base interactions energy: -57.872 where: short stacking energy: -52.529 Base-Backbone interact. energy: -0.055 local terms energy: -77.657625 where: bonds (distance) C4'-P energy: -23.216 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -5.607 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -106.121731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121731 (E_RNA) where: Base-Base interactions energy: -36.658 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.226 local terms energy: -69.237777 where: bonds (distance) C4'-P energy: -16.441 bonds (distance) P-C4' energy: -22.143 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -12.102 tors. eta vs tors. theta energy: -1.699 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: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -121.672535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.672535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.672535 (E_RNA) where: Base-Base interactions energy: -50.241 where: short stacking energy: -37.468 Base-Backbone interact. energy: 0.099 local terms energy: -71.530399 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -14.086 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: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.336803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336803 (E_RNA) where: Base-Base interactions energy: -264.789 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.240 local terms energy: -128.308069 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -27.450 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -35.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -384.970112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.970112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.970112 (E_RNA) where: Base-Base interactions energy: -257.258 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.060 local terms energy: -127.652462 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.326 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: 3, replica: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -372.822077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.822077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.822077 (E_RNA) where: Base-Base interactions energy: -251.169 where: short stacking energy: -113.986 Base-Backbone interact. energy: -0.020 local terms energy: -121.633432 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -20.735 flat angles C4'-P-C4' energy: -25.349 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.150 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: 4, replica: 8 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -370.596217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.596217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.596217 (E_RNA) where: Base-Base interactions energy: -252.944 where: short stacking energy: -103.816 Base-Backbone interact. energy: -0.953 local terms energy: -116.699690 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -349.446755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.446755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.446755 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -98.403 Base-Backbone interact. energy: -0.563 local terms energy: -115.010701 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -24.382 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -26.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -290.858064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.858064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.858064 (E_RNA) where: Base-Base interactions energy: -186.977 where: short stacking energy: -87.702 Base-Backbone interact. energy: -0.106 local terms energy: -103.774724 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -27.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -149.253974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.253974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.253974 (E_RNA) where: Base-Base interactions energy: -75.532 where: short stacking energy: -44.815 Base-Backbone interact. energy: -0.343 local terms energy: -73.379227 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -13.370 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -6.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -137.529326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.529326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.529326 (E_RNA) where: Base-Base interactions energy: -64.364 where: short stacking energy: -50.045 Base-Backbone interact. energy: -0.077 local terms energy: -73.087863 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -16.251 flat angles C4'-P-C4' energy: -17.541 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -6.437 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: 174 Temperature: 1.300000 Total energy: -115.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.811033 (E_RNA) where: Base-Base interactions energy: -46.759 where: short stacking energy: -41.691 Base-Backbone interact. energy: -0.792 local terms energy: -68.259705 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -16.066 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -8.686 tors. eta vs tors. theta energy: -7.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -110.593969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.593969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.593969 (E_RNA) where: Base-Base interactions energy: -42.423 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.344 local terms energy: -67.827382 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -12.057 flat angles P-C4'-P energy: -6.247 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: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -396.897129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.897129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.897129 (E_RNA) where: Base-Base interactions energy: -269.601 where: short stacking energy: -120.415 Base-Backbone interact. energy: -0.079 local terms energy: -127.216724 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -38.888 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: 2, replica: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -372.984061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.984061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.984061 (E_RNA) where: Base-Base interactions energy: -255.335 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.012 local terms energy: -117.637385 where: bonds (distance) C4'-P energy: -17.354 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -15.824 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: 2 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -383.546268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.546268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.546268 (E_RNA) where: Base-Base interactions energy: -259.408 where: short stacking energy: -115.114 Base-Backbone interact. energy: -0.761 local terms energy: -123.377470 where: bonds (distance) C4'-P energy: -24.862 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -13.129 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: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -371.125585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125585 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -116.662 Base-Backbone interact. energy: -0.069 local terms energy: -114.007078 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -37.436 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -335.378150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.378150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.378150 (E_RNA) where: Base-Base interactions energy: -219.441 where: short stacking energy: -95.174 Base-Backbone interact. energy: -1.320 local terms energy: -114.617234 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -33.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -289.667043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.667043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.667043 (E_RNA) where: Base-Base interactions energy: -196.815 where: short stacking energy: -82.438 Base-Backbone interact. energy: -0.286 local terms energy: -92.565804 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -17.880 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -18.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -155.443942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.443942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.443942 (E_RNA) where: Base-Base interactions energy: -69.754 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.581 local terms energy: -85.109360 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -10.318 tors. eta vs tors. theta energy: -9.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -132.054401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.054401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.054401 (E_RNA) where: Base-Base interactions energy: -54.455 where: short stacking energy: -27.138 Base-Backbone interact. energy: -0.653 local terms energy: -76.946949 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: 0.687 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: 175 Temperature: 1.300000 Total energy: -113.220541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.220541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.220541 (E_RNA) where: Base-Base interactions energy: -39.630 where: short stacking energy: -37.398 Base-Backbone interact. energy: -0.875 local terms energy: -72.715500 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -12.229 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -105.511718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.511718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.511718 (E_RNA) where: Base-Base interactions energy: -42.614 where: short stacking energy: -38.227 Base-Backbone interact. energy: -0.326 local terms energy: -62.571849 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -11.694 tors. eta vs tors. theta energy: 0.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -388.773709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.773709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.773709 (E_RNA) where: Base-Base interactions energy: -258.163 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.012 local terms energy: -130.598613 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -35.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -383.731660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.731660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.731660 (E_RNA) where: Base-Base interactions energy: -262.960 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.003 local terms energy: -120.768849 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -36.885 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: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -380.840914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840914 (E_RNA) where: Base-Base interactions energy: -261.285 where: short stacking energy: -117.006 Base-Backbone interact. energy: -1.562 local terms energy: -117.994138 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -24.772 flat angles P-C4'-P energy: -10.777 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -363.121215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.121215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.121215 (E_RNA) where: Base-Base interactions energy: -236.700 where: short stacking energy: -106.176 Base-Backbone interact. energy: -0.465 local terms energy: -125.956244 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -342.605024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.605024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.605024 (E_RNA) where: Base-Base interactions energy: -240.968 where: short stacking energy: -90.603 Base-Backbone interact. energy: -0.495 local terms energy: -101.141521 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -25.629 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -289.813777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.813777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.813777 (E_RNA) where: Base-Base interactions energy: -186.544 where: short stacking energy: -86.192 Base-Backbone interact. energy: -0.398 local terms energy: -102.871813 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -20.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -125.210153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.210153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.210153 (E_RNA) where: Base-Base interactions energy: -42.297 where: short stacking energy: -39.408 Base-Backbone interact. energy: 0.191 local terms energy: -83.104718 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -7.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -119.608488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.608488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.608488 (E_RNA) where: Base-Base interactions energy: -60.679 where: short stacking energy: -33.683 Base-Backbone interact. energy: -0.316 local terms energy: -58.613354 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -19.060 flat angles C4'-P-C4' energy: -11.536 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: 3.556 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: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -147.490558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.490558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.490558 (E_RNA) where: Base-Base interactions energy: -72.644 where: short stacking energy: -44.842 Base-Backbone interact. energy: -0.451 local terms energy: -74.395315 where: bonds (distance) C4'-P energy: -20.336 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -19.315 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -120.605470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.605470 (E_RNA) where: Base-Base interactions energy: -42.989 where: short stacking energy: -38.876 Base-Backbone interact. energy: -0.148 local terms energy: -77.467898 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -6.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -383.362122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.362122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.362122 (E_RNA) where: Base-Base interactions energy: -261.179 where: short stacking energy: -120.072 Base-Backbone interact. energy: 0.344 local terms energy: -122.527492 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -33.497 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -383.095939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.095939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.095939 (E_RNA) where: Base-Base interactions energy: -257.917 where: short stacking energy: -114.355 Base-Backbone interact. energy: -0.010 local terms energy: -125.168410 where: bonds (distance) C4'-P energy: -17.141 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -22.616 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -385.557923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.557923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.557923 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -121.010 Base-Backbone interact. energy: 0.019 local terms energy: -124.609360 where: bonds (distance) C4'-P energy: -19.427 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -39.118 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -343.465596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.465596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.465596 (E_RNA) where: Base-Base interactions energy: -245.344 where: short stacking energy: -110.110 Base-Backbone interact. energy: -0.353 local terms energy: -97.768170 where: bonds (distance) C4'-P energy: -16.118 bonds (distance) P-C4' energy: -20.460 flat angles C4'-P-C4' energy: -24.276 flat angles P-C4'-P energy: -9.520 tors. eta vs tors. theta energy: -27.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -360.629819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.629819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.629819 (E_RNA) where: Base-Base interactions energy: -243.474 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.951 local terms energy: -116.204205 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.143 tors. eta vs tors. theta energy: -33.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -279.620639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.620639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.620639 (E_RNA) where: Base-Base interactions energy: -191.416 where: short stacking energy: -77.304 Base-Backbone interact. energy: -0.003 local terms energy: -88.201915 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -20.693 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -129.796526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.796526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.796526 (E_RNA) where: Base-Base interactions energy: -67.704 where: short stacking energy: -31.761 Base-Backbone interact. energy: 0.305 local terms energy: -62.397408 where: bonds (distance) C4'-P energy: -13.679 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -16.113 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: 1.702 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -184.323767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.323767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.323767 (E_RNA) where: Base-Base interactions energy: -107.362 where: short stacking energy: -45.609 Base-Backbone interact. energy: -0.372 local terms energy: -76.589618 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -5.652 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: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -114.943630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.943630 (E_RNA) where: Base-Base interactions energy: -43.345 where: short stacking energy: -43.276 Base-Backbone interact. energy: -1.148 local terms energy: -70.450154 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -20.341 flat angles C4'-P-C4' energy: -10.319 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -6.917 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: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -108.941850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.941850 (E_RNA) where: Base-Base interactions energy: -36.912 where: short stacking energy: -31.611 Base-Backbone interact. energy: -0.224 local terms energy: -71.805898 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -396.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.049630 (E_RNA) where: Base-Base interactions energy: -268.574 where: short stacking energy: -123.356 Base-Backbone interact. energy: -0.632 local terms energy: -126.843283 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -39.018 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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -390.083815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.083815 (E_RNA) where: Base-Base interactions energy: -274.149 where: short stacking energy: -118.217 Base-Backbone interact. energy: -0.077 local terms energy: -115.858662 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -35.206 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: 3 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -352.521000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.521000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.521000 (E_RNA) where: Base-Base interactions energy: -237.221 where: short stacking energy: -103.221 Base-Backbone interact. energy: -0.010 local terms energy: -115.289610 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -32.157 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: 10 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -372.792438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.792438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792438 (E_RNA) where: Base-Base interactions energy: -252.385 where: short stacking energy: -107.968 Base-Backbone interact. energy: 0.284 local terms energy: -120.691302 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -22.398 flat angles P-C4'-P energy: -21.253 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -360.696170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.696170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.696170 (E_RNA) where: Base-Base interactions energy: -251.878 where: short stacking energy: -112.373 Base-Backbone interact. energy: -0.129 local terms energy: -108.689619 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -18.107 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -287.347013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.347013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.347013 (E_RNA) where: Base-Base interactions energy: -197.534 where: short stacking energy: -89.501 Base-Backbone interact. energy: -0.024 local terms energy: -89.789106 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -17.589 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -191.353608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.353608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.353608 (E_RNA) where: Base-Base interactions energy: -102.794 where: short stacking energy: -47.680 Base-Backbone interact. energy: -0.029 local terms energy: -88.530440 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -17.177 flat angles P-C4'-P energy: -15.776 tors. eta vs tors. theta energy: -8.866 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: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -130.460139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.460139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.460139 (E_RNA) where: Base-Base interactions energy: -57.355 where: short stacking energy: -46.988 Base-Backbone interact. energy: -0.468 local terms energy: -72.636892 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -14.820 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -14.107 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: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -114.889167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.889167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.889167 (E_RNA) where: Base-Base interactions energy: -40.753 where: short stacking energy: -40.646 Base-Backbone interact. energy: -0.340 local terms energy: -73.796337 where: bonds (distance) C4'-P energy: -13.979 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -17.504 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -112.218912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.218912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.218912 (E_RNA) where: Base-Base interactions energy: -46.903 where: short stacking energy: -30.046 Base-Backbone interact. energy: -0.337 local terms energy: -64.978361 where: bonds (distance) C4'-P energy: -17.543 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -4.614 tors. eta vs tors. theta energy: -7.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -396.706158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.706158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.706158 (E_RNA) where: Base-Base interactions energy: -265.407 where: short stacking energy: -120.359 Base-Backbone interact. energy: -0.608 local terms energy: -130.690909 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -38.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -383.434811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.434811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.434811 (E_RNA) where: Base-Base interactions energy: -268.470 where: short stacking energy: -120.453 Base-Backbone interact. energy: -0.009 local terms energy: -114.956618 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -352.752690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.752690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.752690 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -105.351 Base-Backbone interact. energy: -0.100 local terms energy: -119.814406 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -22.874 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -33.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -377.548490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.548490 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -114.449 Base-Backbone interact. energy: -0.633 local terms energy: -119.204166 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -34.567 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -370.783923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.783923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.783923 (E_RNA) where: Base-Base interactions energy: -255.689 where: short stacking energy: -114.836 Base-Backbone interact. energy: -0.038 local terms energy: -115.057322 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -34.041 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: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -283.549584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.549584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.549584 (E_RNA) where: Base-Base interactions energy: -200.270 where: short stacking energy: -82.653 Base-Backbone interact. energy: -0.498 local terms energy: -82.782347 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -14.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -152.017807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.017807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.017807 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -47.737 Base-Backbone interact. energy: -0.286 local terms energy: -74.804196 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -20.694 flat angles C4'-P-C4' energy: -12.829 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -6.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -110.937203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.937203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.937203 (E_RNA) where: Base-Base interactions energy: -36.863 where: short stacking energy: -35.019 Base-Backbone interact. energy: -0.268 local terms energy: -73.806679 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -17.880 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -8.988 tors. eta vs tors. theta energy: -4.982 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: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -123.255805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.255805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.255805 (E_RNA) where: Base-Base interactions energy: -45.393 where: short stacking energy: -45.393 Base-Backbone interact. energy: -0.445 local terms energy: -77.417546 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -16.027 flat angles P-C4'-P energy: -13.857 tors. eta vs tors. theta energy: -3.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -116.246876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.246876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.246876 (E_RNA) where: Base-Base interactions energy: -42.917 where: short stacking energy: -37.683 Base-Backbone interact. energy: -0.297 local terms energy: -73.032892 where: bonds (distance) C4'-P energy: -13.856 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -12.853 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -389.277921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.277921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.277921 (E_RNA) where: Base-Base interactions energy: -273.582 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.004 local terms energy: -115.692576 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -18.214 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -381.156223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.156223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.156223 (E_RNA) where: Base-Base interactions energy: -259.488 where: short stacking energy: -118.395 Base-Backbone interact. energy: -0.074 local terms energy: -121.594159 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.840 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: 3, replica: 3 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -351.491314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.491314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.491314 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -98.757 Base-Backbone interact. energy: 1.118 local terms energy: -114.955596 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -27.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -365.610438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.610438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.610438 (E_RNA) where: Base-Base interactions energy: -255.023 where: short stacking energy: -106.448 Base-Backbone interact. energy: -0.019 local terms energy: -110.568876 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -30.927 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: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -354.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.852758 (E_RNA) where: Base-Base interactions energy: -240.261 where: short stacking energy: -98.675 Base-Backbone interact. energy: -0.001 local terms energy: -114.590339 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -20.646 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -294.146330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.146330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.146330 (E_RNA) where: Base-Base interactions energy: -205.157 where: short stacking energy: -92.349 Base-Backbone interact. energy: 0.383 local terms energy: -89.372453 where: bonds (distance) C4'-P energy: -14.588 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -14.549 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -25.832 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: 6 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -170.499975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.499975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.499975 (E_RNA) where: Base-Base interactions energy: -77.134 where: short stacking energy: -65.076 Base-Backbone interact. energy: -0.565 local terms energy: -92.800509 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -24.807 flat angles C4'-P-C4' energy: -12.053 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -25.874 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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -128.787727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.787727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.787727 (E_RNA) where: Base-Base interactions energy: -51.569 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.596 local terms energy: -76.622347 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -17.373 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -2.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -129.565099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.565099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.565099 (E_RNA) where: Base-Base interactions energy: -59.539 where: short stacking energy: -49.283 Base-Backbone interact. energy: -0.133 local terms energy: -69.893040 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -14.976 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -120.795077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.795077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.795077 (E_RNA) where: Base-Base interactions energy: -47.355 where: short stacking energy: -44.430 Base-Backbone interact. energy: -1.740 local terms energy: -71.699973 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -2.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -386.703868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.703868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.703868 (E_RNA) where: Base-Base interactions energy: -261.576 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.007 local terms energy: -125.121324 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -35.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -396.071090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.071090 (E_RNA) where: Base-Base interactions energy: -266.690 where: short stacking energy: -122.358 Base-Backbone interact. energy: -2.167 local terms energy: -127.213893 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -24.119 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -342.063135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.063135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.063135 (E_RNA) where: Base-Base interactions energy: -249.319 where: short stacking energy: -99.933 Base-Backbone interact. energy: -0.081 local terms energy: -92.663680 where: bonds (distance) C4'-P energy: -8.821 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -368.826529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.826529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.826529 (E_RNA) where: Base-Base interactions energy: -249.035 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.951 local terms energy: -118.840454 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -18.460 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: 2 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -350.657701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.657701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.657701 (E_RNA) where: Base-Base interactions energy: -240.849 where: short stacking energy: -106.025 Base-Backbone interact. energy: -0.677 local terms energy: -109.131574 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -18.804 flat angles C4'-P-C4' energy: -24.123 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -33.442 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: 6, replica: 5 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -289.405006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.405006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.405006 (E_RNA) where: Base-Base interactions energy: -188.454 where: short stacking energy: -86.201 Base-Backbone interact. energy: -0.004 local terms energy: -100.947423 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -19.374 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: 6 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -137.321796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.321796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.321796 (E_RNA) where: Base-Base interactions energy: -65.943 where: short stacking energy: -41.137 Base-Backbone interact. energy: 0.411 local terms energy: -71.789581 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.070 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: -7.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -118.601999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.601999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.601999 (E_RNA) where: Base-Base interactions energy: -46.794 where: short stacking energy: -24.973 Base-Backbone interact. energy: -0.204 local terms energy: -71.603598 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -5.109 tors. eta vs tors. theta energy: 2.993 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: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -110.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.626296 (E_RNA) where: Base-Base interactions energy: -46.149 where: short stacking energy: -42.949 Base-Backbone interact. energy: -0.255 local terms energy: -64.221678 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -17.891 flat angles C4'-P-C4' energy: -1.488 flat angles P-C4'-P energy: -16.887 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -142.892667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.892667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.892667 (E_RNA) where: Base-Base interactions energy: -72.608 where: short stacking energy: -38.425 Base-Backbone interact. energy: -0.263 local terms energy: -70.022018 where: bonds (distance) C4'-P energy: -12.632 bonds (distance) P-C4' energy: -14.743 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -9.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -391.622795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.622795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.622795 (E_RNA) where: Base-Base interactions energy: -270.336 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.002 local terms energy: -121.284631 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -16.708 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -386.679331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.679331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.679331 (E_RNA) where: Base-Base interactions energy: -258.317 where: short stacking energy: -122.086 Base-Backbone interact. energy: -2.241 local terms energy: -126.121164 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -26.910 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -38.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -375.312438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.312438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.312438 (E_RNA) where: Base-Base interactions energy: -256.006 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.604 local terms energy: -118.702628 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -27.002 flat angles P-C4'-P energy: -18.348 tors. eta vs tors. theta energy: -33.913 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: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -331.231136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.231136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.231136 (E_RNA) where: Base-Base interactions energy: -227.009 where: short stacking energy: -105.091 Base-Backbone interact. energy: 0.323 local terms energy: -104.545580 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: -26.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -362.540718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.540718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.540718 (E_RNA) where: Base-Base interactions energy: -254.219 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.119 local terms energy: -108.203025 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -16.836 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: -34.826 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: 5 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -309.100287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.100287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.100287 (E_RNA) where: Base-Base interactions energy: -217.144 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.323 local terms energy: -91.633293 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -11.137 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -24.904 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: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -127.920339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.920339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.920339 (E_RNA) where: Base-Base interactions energy: -52.027 where: short stacking energy: -40.797 Base-Backbone interact. energy: -0.415 local terms energy: -75.477912 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -17.752 flat angles C4'-P-C4' energy: -18.548 flat angles P-C4'-P energy: -15.130 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: 8, replica: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -122.989517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.989517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.989517 (E_RNA) where: Base-Base interactions energy: -43.451 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.411 local terms energy: -79.128151 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -13.521 flat angles P-C4'-P energy: -15.959 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: 9 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -152.491008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.491008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.491008 (E_RNA) where: Base-Base interactions energy: -81.620 where: short stacking energy: -49.051 Base-Backbone interact. energy: -0.213 local terms energy: -70.657726 where: bonds (distance) C4'-P energy: -7.708 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -11.008 tors. eta vs tors. theta energy: -8.800 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: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -105.556722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.556722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.556722 (E_RNA) where: Base-Base interactions energy: -32.075 where: short stacking energy: -20.247 Base-Backbone interact. energy: -1.061 local terms energy: -72.420602 where: bonds (distance) C4'-P energy: -19.543 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -20.735 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: 1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -387.904342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.904342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.904342 (E_RNA) where: Base-Base interactions energy: -269.288 where: short stacking energy: -117.680 Base-Backbone interact. energy: -0.012 local terms energy: -118.604047 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -34.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -398.735711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.735711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.735711 (E_RNA) where: Base-Base interactions energy: -273.665 where: short stacking energy: -120.984 Base-Backbone interact. energy: -0.247 local terms energy: -124.823864 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -39.098 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: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -378.034900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.034900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.034900 (E_RNA) where: Base-Base interactions energy: -254.590 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.576 local terms energy: -122.868726 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -373.255436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.255436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.255436 (E_RNA) where: Base-Base interactions energy: -254.921 where: short stacking energy: -119.162 Base-Backbone interact. energy: -1.012 local terms energy: -117.322567 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -34.506 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -331.340115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.340115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.340115 (E_RNA) where: Base-Base interactions energy: -219.757 where: short stacking energy: -85.931 Base-Backbone interact. energy: -0.191 local terms energy: -111.391975 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -25.056 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: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -317.927384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.927384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.927384 (E_RNA) where: Base-Base interactions energy: -218.181 where: short stacking energy: -96.586 Base-Backbone interact. energy: -1.084 local terms energy: -98.662093 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -6.763 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -126.621747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.621747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.621747 (E_RNA) where: Base-Base interactions energy: -63.833 where: short stacking energy: -45.692 Base-Backbone interact. energy: -0.331 local terms energy: -62.458368 where: bonds (distance) C4'-P energy: -17.081 bonds (distance) P-C4' energy: -13.605 flat angles C4'-P-C4' energy: -13.740 flat angles P-C4'-P energy: -13.409 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: 8, replica: 9 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -122.423732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.423732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.423732 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -41.189 Base-Backbone interact. energy: -1.011 local terms energy: -65.405647 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -27.452 flat angles C4'-P-C4' energy: -13.839 flat angles P-C4'-P energy: -5.131 tors. eta vs tors. theta energy: -3.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -115.396690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.396690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.396690 (E_RNA) where: Base-Base interactions energy: -36.000 where: short stacking energy: -32.804 Base-Backbone interact. energy: 0.368 local terms energy: -79.764744 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -10.837 tors. eta vs tors. theta energy: -5.089 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: 183 Temperature: 1.350000 Total energy: -123.110037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.110037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.110037 (E_RNA) where: Base-Base interactions energy: -54.913 where: short stacking energy: -43.758 Base-Backbone interact. energy: -0.728 local terms energy: -67.469062 where: bonds (distance) C4'-P energy: -18.864 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -11.472 tors. eta vs tors. theta energy: -3.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -387.256131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.256131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.256131 (E_RNA) where: Base-Base interactions energy: -253.639 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.032 local terms energy: -133.584409 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -20.910 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: 2, replica: 7 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -387.379723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.379723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.379723 (E_RNA) where: Base-Base interactions energy: -261.290 where: short stacking energy: -122.723 Base-Backbone interact. energy: -0.040 local terms energy: -126.049490 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -373.434798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.434798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.434798 (E_RNA) where: Base-Base interactions energy: -246.828 where: short stacking energy: -112.082 Base-Backbone interact. energy: -0.722 local terms energy: -125.885340 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -21.463 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -362.999782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.999782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.999782 (E_RNA) where: Base-Base interactions energy: -249.809 where: short stacking energy: -104.915 Base-Backbone interact. energy: -0.786 local terms energy: -112.404301 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -28.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -327.813078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813078 (E_RNA) where: Base-Base interactions energy: -218.621 where: short stacking energy: -101.020 Base-Backbone interact. energy: -0.018 local terms energy: -109.174566 where: bonds (distance) C4'-P energy: -16.978 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -15.011 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -282.890383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.890383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.890383 (E_RNA) where: Base-Base interactions energy: -178.980 where: short stacking energy: -77.060 Base-Backbone interact. energy: -0.361 local terms energy: -103.549473 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -10.795 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: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -167.327080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.327080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.327080 (E_RNA) where: Base-Base interactions energy: -86.292 where: short stacking energy: -49.314 Base-Backbone interact. energy: 0.410 local terms energy: -81.444192 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -131.252767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.252767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.252767 (E_RNA) where: Base-Base interactions energy: -53.397 where: short stacking energy: -53.397 Base-Backbone interact. energy: -0.130 local terms energy: -77.726294 where: bonds (distance) C4'-P energy: -16.327 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -10.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -120.151376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.151376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.151376 (E_RNA) where: Base-Base interactions energy: -51.554 where: short stacking energy: -39.923 Base-Backbone interact. energy: 0.441 local terms energy: -69.037682 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -13.906 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -1.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -117.351196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.351196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.351196 (E_RNA) where: Base-Base interactions energy: -35.042 where: short stacking energy: -32.148 Base-Backbone interact. energy: -0.981 local terms energy: -81.328706 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.127 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -4.443 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: 8 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -396.336002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.336002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.336002 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -113.792 Base-Backbone interact. energy: -0.238 local terms energy: -129.306162 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -19.643 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -389.590265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.590265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.590265 (E_RNA) where: Base-Base interactions energy: -267.491 where: short stacking energy: -125.191 Base-Backbone interact. energy: -0.490 local terms energy: -121.609844 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -34.669 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: 2 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -374.169322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.169322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.169322 (E_RNA) where: Base-Base interactions energy: -251.334 where: short stacking energy: -109.355 Base-Backbone interact. energy: -0.037 local terms energy: -122.797959 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -20.337 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -373.140419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.140419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.140419 (E_RNA) where: Base-Base interactions energy: -260.995 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.878 local terms energy: -111.267576 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -29.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -333.980110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.980110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.980110 (E_RNA) where: Base-Base interactions energy: -218.270 where: short stacking energy: -91.811 Base-Backbone interact. energy: -0.155 local terms energy: -115.555480 where: bonds (distance) C4'-P energy: -19.144 bonds (distance) P-C4' energy: -23.848 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -30.474 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -318.174697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.174697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.174697 (E_RNA) where: Base-Base interactions energy: -219.173 where: short stacking energy: -96.168 Base-Backbone interact. energy: -0.499 local terms energy: -98.502896 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -27.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -125.428670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.428670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.428670 (E_RNA) where: Base-Base interactions energy: -49.859 where: short stacking energy: -44.512 Base-Backbone interact. energy: 1.084 local terms energy: -76.654094 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -16.476 flat angles P-C4'-P energy: -7.909 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: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -122.949689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.949689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.949689 (E_RNA) where: Base-Base interactions energy: -59.984 where: short stacking energy: -34.253 Base-Backbone interact. energy: -0.202 local terms energy: -62.763850 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -115.891120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.891120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.891120 (E_RNA) where: Base-Base interactions energy: -45.636 where: short stacking energy: -45.636 Base-Backbone interact. energy: -0.088 local terms energy: -70.167384 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -18.812 flat angles C4'-P-C4' energy: -19.452 flat angles P-C4'-P energy: -10.788 tors. eta vs tors. theta energy: -2.096 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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -107.053203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.053203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.053203 (E_RNA) where: Base-Base interactions energy: -39.021 where: short stacking energy: -27.079 Base-Backbone interact. energy: -0.514 local terms energy: -67.517926 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -17.228 flat angles P-C4'-P energy: -15.654 tors. eta vs tors. theta energy: 1.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -386.871154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.871154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.871154 (E_RNA) where: Base-Base interactions energy: -267.567 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.404 local terms energy: -118.899449 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -389.556305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.556305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.556305 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -114.619 Base-Backbone interact. energy: -0.249 local terms energy: -131.605265 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -387.364907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.364907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.364907 (E_RNA) where: Base-Base interactions energy: -262.863 where: short stacking energy: -122.894 Base-Backbone interact. energy: -0.165 local terms energy: -124.337631 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -24.196 flat angles P-C4'-P energy: -20.937 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: 4, replica: 2 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -362.345004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.345004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.345004 (E_RNA) where: Base-Base interactions energy: -239.650 where: short stacking energy: -108.513 Base-Backbone interact. energy: -0.001 local terms energy: -122.694058 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.912 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -14.804 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: 3 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -342.795712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795712 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -93.331 Base-Backbone interact. energy: -0.459 local terms energy: -100.361323 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -17.193 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -307.526698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.526698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.526698 (E_RNA) where: Base-Base interactions energy: -198.795 where: short stacking energy: -79.784 Base-Backbone interact. energy: -0.101 local terms energy: -108.630847 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -16.066 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: 1 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -134.694955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.694955 (E_RNA) where: Base-Base interactions energy: -60.615 where: short stacking energy: -37.222 Base-Backbone interact. energy: -0.509 local terms energy: -73.571629 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.167 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -7.179 tors. eta vs tors. theta energy: 0.695 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: 8, replica: 9 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -115.457026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.457026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.457026 (E_RNA) where: Base-Base interactions energy: -49.500 where: short stacking energy: -41.023 Base-Backbone interact. energy: -0.450 local terms energy: -65.507406 where: bonds (distance) C4'-P energy: -15.784 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -10.031 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -1.707 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: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -112.564864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.564864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.564864 (E_RNA) where: Base-Base interactions energy: -32.258 where: short stacking energy: -29.429 Base-Backbone interact. energy: 1.372 local terms energy: -81.678327 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -24.585 flat angles C4'-P-C4' energy: -18.776 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -1.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -100.916515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.916515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.916515 (E_RNA) where: Base-Base interactions energy: -34.389 where: short stacking energy: -33.106 Base-Backbone interact. energy: -0.568 local terms energy: -65.959387 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: 1.634 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: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -389.425488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.425488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.425488 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -117.553 Base-Backbone interact. energy: -1.451 local terms energy: -122.257288 where: bonds (distance) C4'-P energy: -24.346 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -34.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -392.749916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.749916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.749916 (E_RNA) where: Base-Base interactions energy: -268.276 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.280 local terms energy: -124.193833 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -389.134041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.134041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.134041 (E_RNA) where: Base-Base interactions energy: -267.515 where: short stacking energy: -125.089 Base-Backbone interact. energy: -0.000 local terms energy: -121.618541 where: bonds (distance) C4'-P energy: -18.254 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -339.871684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.871684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.871684 (E_RNA) where: Base-Base interactions energy: -228.385 where: short stacking energy: -95.883 Base-Backbone interact. energy: -0.045 local terms energy: -111.442116 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -31.024 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: 2 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -351.549686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.549686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.549686 (E_RNA) where: Base-Base interactions energy: -241.574 where: short stacking energy: -109.982 Base-Backbone interact. energy: -0.332 local terms energy: -109.644483 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -32.416 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: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -313.212889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.212889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.212889 (E_RNA) where: Base-Base interactions energy: -207.184 where: short stacking energy: -91.663 Base-Backbone interact. energy: -0.079 local terms energy: -105.950172 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -19.074 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -22.057 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: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -134.814290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.814290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.814290 (E_RNA) where: Base-Base interactions energy: -53.237 where: short stacking energy: -45.331 Base-Backbone interact. energy: 0.590 local terms energy: -82.167095 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -16.437 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.012 tors. eta vs tors. theta energy: -4.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -123.013980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.013980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.013980 (E_RNA) where: Base-Base interactions energy: -55.474 where: short stacking energy: -34.055 Base-Backbone interact. energy: -0.894 local terms energy: -66.645865 where: bonds (distance) C4'-P energy: -13.095 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -14.575 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -6.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -114.574852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.574852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.574852 (E_RNA) where: Base-Base interactions energy: -41.461 where: short stacking energy: -41.656 Base-Backbone interact. energy: 1.318 local terms energy: -74.431926 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -13.764 flat angles C4'-P-C4' energy: -20.856 flat angles P-C4'-P energy: -13.663 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: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -107.175158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.175158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.175158 (E_RNA) where: Base-Base interactions energy: -34.741 where: short stacking energy: -20.969 Base-Backbone interact. energy: -0.351 local terms energy: -72.083235 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: 8.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -391.269399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.269399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.269399 (E_RNA) where: Base-Base interactions energy: -267.806 where: short stacking energy: -126.012 Base-Backbone interact. energy: -0.671 local terms energy: -122.792323 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -34.561 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -384.009901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.009901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.009901 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.006 local terms energy: -122.228425 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -37.761 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: 3, replica: 10 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -373.373224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.373224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.373224 (E_RNA) where: Base-Base interactions energy: -247.447 where: short stacking energy: -109.321 Base-Backbone interact. energy: -0.245 local terms energy: -125.681115 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -34.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -345.898031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.898031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.898031 (E_RNA) where: Base-Base interactions energy: -227.770 where: short stacking energy: -97.599 Base-Backbone interact. energy: -0.003 local terms energy: -118.124853 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -19.678 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -31.449 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: 2 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -361.224161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.224161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.224161 (E_RNA) where: Base-Base interactions energy: -245.723 where: short stacking energy: -101.523 Base-Backbone interact. energy: -0.013 local terms energy: -115.487348 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -16.252 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: 188 Temperature: 1.150000 Total energy: -294.115788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.115788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.115788 (E_RNA) where: Base-Base interactions energy: -201.463 where: short stacking energy: -88.407 Base-Backbone interact. energy: -0.408 local terms energy: -92.244966 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -21.715 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: 4 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -121.403740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.403740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.403740 (E_RNA) where: Base-Base interactions energy: -45.402 where: short stacking energy: -46.397 Base-Backbone interact. energy: 2.971 local terms energy: -78.973191 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -20.625 flat angles C4'-P-C4' energy: -18.215 flat angles P-C4'-P energy: -11.552 tors. eta vs tors. theta energy: -4.827 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: 188 Temperature: 1.250000 Total energy: -116.473599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.473599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.473599 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -36.525 Base-Backbone interact. energy: 1.379 local terms energy: -78.193446 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -4.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -113.071437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.071437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.071437 (E_RNA) where: Base-Base interactions energy: -32.813 where: short stacking energy: -34.937 Base-Backbone interact. energy: -0.004 local terms energy: -80.254628 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -11.919 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -116.563739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.563739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.563739 (E_RNA) where: Base-Base interactions energy: -44.296 where: short stacking energy: -29.238 Base-Backbone interact. energy: -0.228 local terms energy: -72.040199 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -0.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -400.321675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.321675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.321675 (E_RNA) where: Base-Base interactions energy: -266.019 where: short stacking energy: -119.699 Base-Backbone interact. energy: -1.448 local terms energy: -132.855380 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -39.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -393.029125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.029125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.029125 (E_RNA) where: Base-Base interactions energy: -272.457 where: short stacking energy: -117.364 Base-Backbone interact. energy: -0.068 local terms energy: -120.503870 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -35.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -379.844202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.844202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.844202 (E_RNA) where: Base-Base interactions energy: -260.045 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.010 local terms energy: -119.788537 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -19.033 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -32.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -383.463099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.463099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.463099 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -119.415 Base-Backbone interact. energy: -0.013 local terms energy: -126.432707 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -38.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -338.587227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.587227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.587227 (E_RNA) where: Base-Base interactions energy: -226.868 where: short stacking energy: -89.511 Base-Backbone interact. energy: -1.563 local terms energy: -110.155929 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.574 tors. eta vs tors. theta energy: -31.784 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: 189 Temperature: 1.150000 Total energy: -313.288017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.288017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.288017 (E_RNA) where: Base-Base interactions energy: -219.055 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.413 local terms energy: -93.819221 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -18.061 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -25.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -143.188354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.188354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.188354 (E_RNA) where: Base-Base interactions energy: -54.480 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.352 local terms energy: -88.356427 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -6.866 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -143.440768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.440768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.440768 (E_RNA) where: Base-Base interactions energy: -57.933 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.212 local terms energy: -85.295128 where: bonds (distance) C4'-P energy: -17.166 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -9.889 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: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -117.814928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.814928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.814928 (E_RNA) where: Base-Base interactions energy: -48.630 where: short stacking energy: -42.038 Base-Backbone interact. energy: 0.022 local terms energy: -69.206580 where: bonds (distance) C4'-P energy: -12.381 bonds (distance) P-C4' energy: -20.885 flat angles C4'-P-C4' energy: -19.550 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -108.532855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.532855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.532855 (E_RNA) where: Base-Base interactions energy: -49.352 where: short stacking energy: -25.532 Base-Backbone interact. energy: 1.614 local terms energy: -60.794124 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -10.468 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: 1.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -397.154107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.154107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.154107 (E_RNA) where: Base-Base interactions energy: -272.602 where: short stacking energy: -125.547 Base-Backbone interact. energy: -0.245 local terms energy: -124.306807 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -21.361 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -34.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -386.767988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.767988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.767988 (E_RNA) where: Base-Base interactions energy: -263.860 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.004 local terms energy: -122.904248 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.119 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: 3, replica: 2 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -375.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.048222 (E_RNA) where: Base-Base interactions energy: -259.600 where: short stacking energy: -116.046 Base-Backbone interact. energy: -0.413 local terms energy: -115.034730 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -31.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -376.099090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.099090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.099090 (E_RNA) where: Base-Base interactions energy: -268.902 where: short stacking energy: -120.326 Base-Backbone interact. energy: -0.002 local terms energy: -107.195575 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -9.568 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -345.053724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.053724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.053724 (E_RNA) where: Base-Base interactions energy: -229.356 where: short stacking energy: -100.786 Base-Backbone interact. energy: 0.923 local terms energy: -116.620857 where: bonds (distance) C4'-P energy: -25.261 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -27.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -289.918876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.918876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.918876 (E_RNA) where: Base-Base interactions energy: -192.712 where: short stacking energy: -74.571 Base-Backbone interact. energy: -0.518 local terms energy: -96.688483 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -22.743 flat angles P-C4'-P energy: -11.677 tors. eta vs tors. theta energy: -17.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -126.939287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.939287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.939287 (E_RNA) where: Base-Base interactions energy: -44.236 where: short stacking energy: -37.988 Base-Backbone interact. energy: -1.208 local terms energy: -81.495325 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -18.169 flat angles P-C4'-P energy: -12.173 tors. eta vs tors. theta energy: -5.317 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: 4 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -125.096537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.096537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.096537 (E_RNA) where: Base-Base interactions energy: -48.440 where: short stacking energy: -46.377 Base-Backbone interact. energy: -2.671 local terms energy: -73.985326 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -20.273 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -3.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -125.996868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.996868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.996868 (E_RNA) where: Base-Base interactions energy: -50.436 where: short stacking energy: -28.478 Base-Backbone interact. energy: -1.172 local terms energy: -74.388654 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -8.263 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -120.757065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757065 (E_RNA) where: Base-Base interactions energy: -46.953 where: short stacking energy: -44.619 Base-Backbone interact. energy: -0.222 local terms energy: -73.581845 where: bonds (distance) C4'-P energy: -17.520 bonds (distance) P-C4' energy: -18.491 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -5.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -394.383467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.383467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383467 (E_RNA) where: Base-Base interactions energy: -270.099 where: short stacking energy: -116.252 Base-Backbone interact. energy: -0.012 local terms energy: -124.272451 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -21.174 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: 7 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -389.448057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.448057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.448057 (E_RNA) where: Base-Base interactions energy: -263.892 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.028 local terms energy: -125.527402 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -369.968422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.968422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.968422 (E_RNA) where: Base-Base interactions energy: -254.620 where: short stacking energy: -108.953 Base-Backbone interact. energy: -0.572 local terms energy: -114.776188 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.684 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: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -376.412741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.412741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.412741 (E_RNA) where: Base-Base interactions energy: -247.005 where: short stacking energy: -117.108 Base-Backbone interact. energy: -0.868 local terms energy: -128.539353 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.664 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -37.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -353.446559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.446559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.446559 (E_RNA) where: Base-Base interactions energy: -239.297 where: short stacking energy: -103.905 Base-Backbone interact. energy: 0.379 local terms energy: -114.528601 where: bonds (distance) C4'-P energy: -16.414 bonds (distance) P-C4' energy: -17.785 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -32.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -293.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.623360 (E_RNA) where: Base-Base interactions energy: -195.666 where: short stacking energy: -84.776 Base-Backbone interact. energy: -0.280 local terms energy: -97.677859 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -21.094 flat angles P-C4'-P energy: -9.716 tors. eta vs tors. theta energy: -25.565 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: 6 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -127.640216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.640216 (E_RNA) where: Base-Base interactions energy: -52.383 where: short stacking energy: -46.601 Base-Backbone interact. energy: 0.548 local terms energy: -75.804808 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -14.333 flat angles P-C4'-P energy: -12.796 tors. eta vs tors. theta energy: -10.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -124.476152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.476152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.476152 (E_RNA) where: Base-Base interactions energy: -54.293 where: short stacking energy: -34.796 Base-Backbone interact. energy: 0.156 local terms energy: -70.339023 where: bonds (distance) C4'-P energy: -18.501 bonds (distance) P-C4' energy: -26.005 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -8.047 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -99.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.709183 (E_RNA) where: Base-Base interactions energy: -36.523 where: short stacking energy: -29.573 Base-Backbone interact. energy: 1.353 local terms energy: -64.538919 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -8.027 tors. eta vs tors. theta energy: 3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -115.368018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.368018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.368018 (E_RNA) where: Base-Base interactions energy: -49.615 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.211 local terms energy: -65.542379 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -13.781 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: 6.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -384.333009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.333009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.333009 (E_RNA) where: Base-Base interactions energy: -267.677 where: short stacking energy: -119.913 Base-Backbone interact. energy: -0.730 local terms energy: -115.926552 where: bonds (distance) C4'-P energy: -20.217 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -14.284 tors. eta vs tors. theta energy: -39.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -397.948078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948078 (E_RNA) where: Base-Base interactions energy: -268.006 where: short stacking energy: -123.482 Base-Backbone interact. energy: -0.515 local terms energy: -129.427527 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -40.519 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: 2 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -391.909986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909986 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -123.405 Base-Backbone interact. energy: -0.294 local terms energy: -128.202752 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -38.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -366.418678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.418678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.418678 (E_RNA) where: Base-Base interactions energy: -253.411 where: short stacking energy: -110.375 Base-Backbone interact. energy: -0.001 local terms energy: -113.006341 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -339.415674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.415674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415674 (E_RNA) where: Base-Base interactions energy: -226.666 where: short stacking energy: -90.402 Base-Backbone interact. energy: -0.112 local terms energy: -112.637554 where: bonds (distance) C4'-P energy: -19.004 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -26.795 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: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -300.877576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.877576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.877576 (E_RNA) where: Base-Base interactions energy: -203.548 where: short stacking energy: -81.386 Base-Backbone interact. energy: -0.153 local terms energy: -97.176248 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -21.215 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -16.111 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: 7, replica: 6 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -121.574842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.574842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.574842 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -43.491 Base-Backbone interact. energy: 2.715 local terms energy: -75.945430 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -4.047 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: 9 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -116.090644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.090644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.090644 (E_RNA) where: Base-Base interactions energy: -52.441 where: short stacking energy: -47.986 Base-Backbone interact. energy: 0.202 local terms energy: -63.851307 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -12.818 tors. eta vs tors. theta energy: 2.344 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -115.244223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.244223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.244223 (E_RNA) where: Base-Base interactions energy: -40.711 where: short stacking energy: -38.470 Base-Backbone interact. energy: -0.334 local terms energy: -74.199085 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.380 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -12.820 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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -119.264747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.264747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.264747 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -29.832 Base-Backbone interact. energy: 0.334 local terms energy: -73.739207 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -20.492 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -5.358 tors. eta vs tors. theta energy: -2.891 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: 1, replica: 7 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -395.198455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198455 (E_RNA) where: Base-Base interactions energy: -268.896 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.594 local terms energy: -125.708301 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -16.805 tors. eta vs tors. theta energy: -39.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -390.085234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.085234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.085234 (E_RNA) where: Base-Base interactions energy: -275.184 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.787 local terms energy: -114.114613 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -35.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -374.928036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.928036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.928036 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -109.334 Base-Backbone interact. energy: -0.002 local terms energy: -117.137701 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -36.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -366.126484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.126484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.126484 (E_RNA) where: Base-Base interactions energy: -248.318 where: short stacking energy: -113.602 Base-Backbone interact. energy: -0.125 local terms energy: -117.683560 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -14.786 tors. eta vs tors. theta energy: -32.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -331.187736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.187736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.187736 (E_RNA) where: Base-Base interactions energy: -220.820 where: short stacking energy: -88.946 Base-Backbone interact. energy: -0.072 local terms energy: -110.296085 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -25.059 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.741 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: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -296.613810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.613810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.613810 (E_RNA) where: Base-Base interactions energy: -197.366 where: short stacking energy: -88.634 Base-Backbone interact. energy: -0.296 local terms energy: -98.951936 where: bonds (distance) C4'-P energy: -13.760 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -22.098 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: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -135.983219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.983219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.983219 (E_RNA) where: Base-Base interactions energy: -53.292 where: short stacking energy: -52.728 Base-Backbone interact. energy: -0.138 local terms energy: -82.553031 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -15.217 flat angles P-C4'-P energy: -16.621 tors. eta vs tors. theta energy: -8.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -116.690454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.690454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.690454 (E_RNA) where: Base-Base interactions energy: -36.090 where: short stacking energy: -34.298 Base-Backbone interact. energy: 0.515 local terms energy: -81.115965 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -19.018 flat angles P-C4'-P energy: -13.856 tors. eta vs tors. theta energy: -2.345 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: 9 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -133.970235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970235 (E_RNA) where: Base-Base interactions energy: -66.313 where: short stacking energy: -46.287 Base-Backbone interact. energy: 0.646 local terms energy: -68.303519 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -6.201 tors. eta vs tors. theta energy: -1.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -119.068596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.068596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.068596 (E_RNA) where: Base-Base interactions energy: -50.571 where: short stacking energy: -32.552 Base-Backbone interact. energy: -0.755 local terms energy: -67.742501 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -15.892 flat angles P-C4'-P energy: -3.097 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: 1, replica: 2 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -381.270313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.270313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.270313 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -108.949 Base-Backbone interact. energy: -0.099 local terms energy: -124.281201 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -21.936 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -31.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -385.854652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.854652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.854652 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -113.700 Base-Backbone interact. energy: -1.027 local terms energy: -126.845407 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -20.084 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: 3, replica: 8 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -366.712821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.712821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.712821 (E_RNA) where: Base-Base interactions energy: -251.188 where: short stacking energy: -102.915 Base-Backbone interact. energy: -0.083 local terms energy: -115.441350 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -19.816 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -33.424 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: 194 Temperature: 1.050000 Total energy: -367.626087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.626087 (E_RNA) where: Base-Base interactions energy: -250.546 where: short stacking energy: -105.006 Base-Backbone interact. energy: -0.326 local terms energy: -116.753416 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -18.626 flat angles P-C4'-P energy: -18.521 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: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -328.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.968491 (E_RNA) where: Base-Base interactions energy: -213.573 where: short stacking energy: -92.875 Base-Backbone interact. energy: -0.286 local terms energy: -115.110136 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -31.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -329.841961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.841961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.841961 (E_RNA) where: Base-Base interactions energy: -224.555 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.046 local terms energy: -105.241066 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.724 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -9.335 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -136.106093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.106093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.106093 (E_RNA) where: Base-Base interactions energy: -62.604 where: short stacking energy: -42.385 Base-Backbone interact. energy: -0.325 local terms energy: -73.176351 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -1.199 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -125.838641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.838641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.838641 (E_RNA) where: Base-Base interactions energy: -43.039 where: short stacking energy: -38.607 Base-Backbone interact. energy: 1.173 local terms energy: -83.973251 where: bonds (distance) C4'-P energy: -24.669 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -18.909 flat angles P-C4'-P energy: -10.517 tors. eta vs tors. theta energy: -3.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -111.789429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.789429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.789429 (E_RNA) where: Base-Base interactions energy: -45.511 where: short stacking energy: -33.111 Base-Backbone interact. energy: -0.407 local terms energy: -65.871360 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -21.443 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.933 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: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -104.335754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.335754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.335754 (E_RNA) where: Base-Base interactions energy: -32.532 where: short stacking energy: -25.339 Base-Backbone interact. energy: -0.745 local terms energy: -71.059626 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -16.110 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: 2.487 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: 2 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -387.597358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597358 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -114.284 Base-Backbone interact. energy: -0.519 local terms energy: -131.932691 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -26.241 flat angles P-C4'-P energy: -19.216 tors. eta vs tors. theta energy: -36.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -383.716812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716812 (E_RNA) where: Base-Base interactions energy: -262.315 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.031 local terms energy: -121.371517 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -17.317 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -37.056 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: 8 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -345.854355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.854355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.854355 (E_RNA) where: Base-Base interactions energy: -224.317 where: short stacking energy: -101.928 Base-Backbone interact. energy: -0.173 local terms energy: -121.363979 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -22.990 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -33.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -350.513645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.513645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.513645 (E_RNA) where: Base-Base interactions energy: -233.410 where: short stacking energy: -106.184 Base-Backbone interact. energy: -0.638 local terms energy: -116.465304 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -34.707 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: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -356.001485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.001485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.001485 (E_RNA) where: Base-Base interactions energy: -242.417 where: short stacking energy: -104.872 Base-Backbone interact. energy: -0.587 local terms energy: -112.997991 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -32.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -305.927182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.927182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.927182 (E_RNA) where: Base-Base interactions energy: -206.621 where: short stacking energy: -95.348 Base-Backbone interact. energy: 0.612 local terms energy: -99.917356 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -21.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -128.062374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.062374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.062374 (E_RNA) where: Base-Base interactions energy: -50.755 where: short stacking energy: -42.937 Base-Backbone interact. energy: -0.618 local terms energy: -76.688974 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -10.202 tors. eta vs tors. theta energy: -9.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -118.632636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.632636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.632636 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -27.062 Base-Backbone interact. energy: -0.173 local terms energy: -76.334451 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -17.791 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -2.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -108.047369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047369 (E_RNA) where: Base-Base interactions energy: -37.831 where: short stacking energy: -34.829 Base-Backbone interact. energy: -0.243 local terms energy: -69.973232 where: bonds (distance) C4'-P energy: -13.005 bonds (distance) P-C4' energy: -19.944 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -6.349 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: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -107.099149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.099149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.099149 (E_RNA) where: Base-Base interactions energy: -31.148 where: short stacking energy: -31.148 Base-Backbone interact. energy: -0.123 local terms energy: -75.828339 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -16.780 flat angles P-C4'-P energy: -15.628 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: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -394.687976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.687976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.687976 (E_RNA) where: Base-Base interactions energy: -277.113 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.046 local terms energy: -117.529051 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -22.851 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -384.237043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.237043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237043 (E_RNA) where: Base-Base interactions energy: -261.178 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.010 local terms energy: -123.049285 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -374.804300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.804300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.804300 (E_RNA) where: Base-Base interactions energy: -256.944 where: short stacking energy: -95.859 Base-Backbone interact. energy: -0.008 local terms energy: -117.851900 where: bonds (distance) C4'-P energy: -21.796 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -338.066213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.066213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.066213 (E_RNA) where: Base-Base interactions energy: -233.804 where: short stacking energy: -92.336 Base-Backbone interact. energy: -0.053 local terms energy: -104.209068 where: bonds (distance) C4'-P energy: -16.875 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -26.862 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: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -370.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.869133 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.204 local terms energy: -119.318369 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -18.479 flat angles C4'-P-C4' energy: -25.734 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -35.198 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: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -288.823790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.823790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.823790 (E_RNA) where: Base-Base interactions energy: -191.428 where: short stacking energy: -80.997 Base-Backbone interact. energy: -0.108 local terms energy: -97.287882 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -21.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -206.793797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.793797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.793797 (E_RNA) where: Base-Base interactions energy: -127.928 where: short stacking energy: -58.344 Base-Backbone interact. energy: -1.853 local terms energy: -77.012924 where: bonds (distance) C4'-P energy: -13.636 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -16.778 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -8.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -130.898530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.898530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.898530 (E_RNA) where: Base-Base interactions energy: -55.299 where: short stacking energy: -48.813 Base-Backbone interact. energy: -0.517 local terms energy: -75.082721 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -20.208 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -9.015 tors. eta vs tors. theta energy: -12.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -104.248191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.248191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.248191 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -29.767 Base-Backbone interact. energy: 0.470 local terms energy: -70.957893 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -15.290 flat angles P-C4'-P energy: -19.652 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: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -127.668099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.668099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.668099 (E_RNA) where: Base-Base interactions energy: -58.036 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.686 local terms energy: -68.945676 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -17.092 flat angles P-C4'-P energy: -7.482 tors. eta vs tors. theta energy: -0.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -400.386369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.386369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.386369 (E_RNA) where: Base-Base interactions energy: -270.800 where: short stacking energy: -127.592 Base-Backbone interact. energy: -0.600 local terms energy: -128.986012 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -22.436 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -39.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -375.466479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.466479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.466479 (E_RNA) where: Base-Base interactions energy: -252.716 where: short stacking energy: -110.975 Base-Backbone interact. energy: -0.013 local terms energy: -122.737785 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -25.324 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -375.818255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.818255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.818255 (E_RNA) where: Base-Base interactions energy: -266.498 where: short stacking energy: -118.952 Base-Backbone interact. energy: -0.237 local terms energy: -109.082775 where: bonds (distance) C4'-P energy: -8.994 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -33.959 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -374.635947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.635947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.635947 (E_RNA) where: Base-Base interactions energy: -254.511 where: short stacking energy: -115.666 Base-Backbone interact. energy: -1.299 local terms energy: -118.825444 where: bonds (distance) C4'-P energy: -17.403 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -32.797 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: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -332.118923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.118923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.118923 (E_RNA) where: Base-Base interactions energy: -222.983 where: short stacking energy: -92.634 Base-Backbone interact. energy: -0.535 local terms energy: -108.600421 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -28.540 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: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -296.790429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.790429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.790429 (E_RNA) where: Base-Base interactions energy: -191.701 where: short stacking energy: -76.939 Base-Backbone interact. energy: -0.001 local terms energy: -105.087957 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -255.653035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.653035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.653035 (E_RNA) where: Base-Base interactions energy: -164.624 where: short stacking energy: -71.351 Base-Backbone interact. energy: -0.185 local terms energy: -90.844336 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -15.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -122.325494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.325494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.325494 (E_RNA) where: Base-Base interactions energy: -47.925 where: short stacking energy: -40.243 Base-Backbone interact. energy: -0.328 local terms energy: -74.072544 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -20.325 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -1.553 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -120.511695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.511695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.511695 (E_RNA) where: Base-Base interactions energy: -38.143 where: short stacking energy: -29.887 Base-Backbone interact. energy: -0.165 local terms energy: -82.203749 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -2.780 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: 197 Temperature: 1.350000 Total energy: -110.753224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.753224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.753224 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -43.637 Base-Backbone interact. energy: 1.142 local terms energy: -66.499356 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -9.610 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 0.733 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: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -392.889553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.889553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.889553 (E_RNA) where: Base-Base interactions energy: -260.690 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.094 local terms energy: -132.106332 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -34.498 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: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -379.247047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.247047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.247047 (E_RNA) where: Base-Base interactions energy: -260.987 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.042 local terms energy: -118.218300 where: bonds (distance) C4'-P energy: -20.898 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -31.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -368.179051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.179051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.179051 (E_RNA) where: Base-Base interactions energy: -246.808 where: short stacking energy: -111.735 Base-Backbone interact. energy: -0.054 local terms energy: -121.317312 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -19.970 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: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -361.127685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.127685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.127685 (E_RNA) where: Base-Base interactions energy: -239.545 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.014 local terms energy: -121.568830 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -17.475 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -332.953612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.953612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.953612 (E_RNA) where: Base-Base interactions energy: -211.161 where: short stacking energy: -96.864 Base-Backbone interact. energy: -0.295 local terms energy: -121.497036 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -323.691790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.691790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.691790 (E_RNA) where: Base-Base interactions energy: -212.265 where: short stacking energy: -93.948 Base-Backbone interact. energy: -0.188 local terms energy: -111.238768 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -14.851 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -260.973897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.973897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.973897 (E_RNA) where: Base-Base interactions energy: -174.929 where: short stacking energy: -72.001 Base-Backbone interact. energy: 1.240 local terms energy: -87.285551 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -12.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -126.521842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.521842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.521842 (E_RNA) where: Base-Base interactions energy: -52.778 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.082 local terms energy: -73.661930 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -17.574 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -4.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -125.361874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.361874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.361874 (E_RNA) where: Base-Base interactions energy: -45.560 where: short stacking energy: -42.870 Base-Backbone interact. energy: -0.335 local terms energy: -79.467422 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -8.673 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: 4 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.562648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.562648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.562648 (E_RNA) where: Base-Base interactions energy: -42.507 where: short stacking energy: -40.880 Base-Backbone interact. energy: 0.116 local terms energy: -72.171385 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -24.375 flat angles P-C4'-P energy: -6.474 tors. eta vs tors. theta energy: -0.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -390.418967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.418967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.418967 (E_RNA) where: Base-Base interactions energy: -268.340 where: short stacking energy: -119.571 Base-Backbone interact. energy: -1.043 local terms energy: -121.035993 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -17.203 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -36.408 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: 10 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -382.482205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.482205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.482205 (E_RNA) where: Base-Base interactions energy: -261.349 where: short stacking energy: -120.085 Base-Backbone interact. energy: -0.787 local terms energy: -120.345615 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -20.847 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -36.900 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -376.880823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.880823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.880823 (E_RNA) where: Base-Base interactions energy: -260.264 where: short stacking energy: -120.140 Base-Backbone interact. energy: 0.419 local terms energy: -117.035268 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -21.834 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -35.270 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: 2 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -373.765175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.765175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.765175 (E_RNA) where: Base-Base interactions energy: -263.498 where: short stacking energy: -112.615 Base-Backbone interact. energy: -0.007 local terms energy: -110.259960 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -17.878 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -15.935 tors. eta vs tors. theta energy: -32.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -314.038543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.038543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.038543 (E_RNA) where: Base-Base interactions energy: -208.729 where: short stacking energy: -80.485 Base-Backbone interact. energy: -0.072 local terms energy: -105.237475 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -17.318 flat angles C4'-P-C4' energy: -19.997 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -25.112 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: 6, replica: 3 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -338.880117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.880117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.880117 (E_RNA) where: Base-Base interactions energy: -231.669 where: short stacking energy: -84.634 Base-Backbone interact. energy: 0.687 local terms energy: -107.898414 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -24.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -247.486904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.486904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.486904 (E_RNA) where: Base-Base interactions energy: -161.955 where: short stacking energy: -64.132 Base-Backbone interact. energy: -0.261 local terms energy: -85.270532 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -17.343 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -15.144 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: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -117.311682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.311682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.311682 (E_RNA) where: Base-Base interactions energy: -41.963 where: short stacking energy: -41.872 Base-Backbone interact. energy: -0.364 local terms energy: -74.985123 where: bonds (distance) C4'-P energy: -21.704 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -8.693 tors. eta vs tors. theta energy: -1.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -131.943430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.943430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.943430 (E_RNA) where: Base-Base interactions energy: -63.062 where: short stacking energy: -42.903 Base-Backbone interact. energy: -0.180 local terms energy: -68.701981 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -18.006 flat angles P-C4'-P energy: -5.112 tors. eta vs tors. theta energy: -9.523 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: 4 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -104.441455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.441455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.441455 (E_RNA) where: Base-Base interactions energy: -36.824 where: short stacking energy: -25.521 Base-Backbone interact. energy: -0.095 local terms energy: -67.522264 where: bonds (distance) C4'-P energy: -15.390 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -10.842 tors. eta vs tors. theta energy: 0.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -389.549794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.549794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.549794 (E_RNA) where: Base-Base interactions energy: -263.865 where: short stacking energy: -114.026 Base-Backbone interact. energy: -0.031 local terms energy: -125.653652 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -38.474 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: 2, replica: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -382.770854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.770854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.770854 (E_RNA) where: Base-Base interactions energy: -259.975 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.282 local terms energy: -122.513738 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -37.747 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: 2 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -378.766170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.766170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.766170 (E_RNA) where: Base-Base interactions energy: -256.397 where: short stacking energy: -118.314 Base-Backbone interact. energy: 0.343 local terms energy: -122.711451 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -21.461 flat angles P-C4'-P energy: -17.355 tors. eta vs tors. theta energy: -36.665 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: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -373.037928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.037928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.037928 (E_RNA) where: Base-Base interactions energy: -256.065 where: short stacking energy: -112.492 Base-Backbone interact. energy: -0.127 local terms energy: -116.845405 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -345.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.499995 (E_RNA) where: Base-Base interactions energy: -235.145 where: short stacking energy: -91.632 Base-Backbone interact. energy: -0.450 local terms energy: -109.904711 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.730 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -12.329 tors. eta vs tors. theta energy: -31.366 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -295.819731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.819731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.819731 (E_RNA) where: Base-Base interactions energy: -185.955 where: short stacking energy: -81.281 Base-Backbone interact. energy: -1.191 local terms energy: -108.673813 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -28.492 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: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -240.115931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.115931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.115931 (E_RNA) where: Base-Base interactions energy: -147.664 where: short stacking energy: -62.628 Base-Backbone interact. energy: -0.503 local terms energy: -91.948776 where: bonds (distance) C4'-P energy: -15.523 bonds (distance) P-C4' energy: -20.322 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -13.752 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: 200 Temperature: 1.250000 Total energy: -135.683049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.683049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.683049 (E_RNA) where: Base-Base interactions energy: -55.606 where: short stacking energy: -51.776 Base-Backbone interact. energy: -0.045 local terms energy: -80.031878 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -8.759 tors. eta vs tors. theta energy: -5.855 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: 9, replica: 4 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -119.383954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.383954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.383954 (E_RNA) where: Base-Base interactions energy: -36.454 where: short stacking energy: -35.886 Base-Backbone interact. energy: 1.362 local terms energy: -84.291917 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -10.283 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: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -114.746678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.746678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.746678 (E_RNA) where: Base-Base interactions energy: -37.038 where: short stacking energy: -34.592 Base-Backbone interact. energy: -0.424 local terms energy: -77.284889 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -16.593 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: -4.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -391.037369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.037369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.037369 (E_RNA) where: Base-Base interactions energy: -270.618 where: short stacking energy: -122.087 Base-Backbone interact. energy: -0.049 local terms energy: -120.369822 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -371.464399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.464399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.464399 (E_RNA) where: Base-Base interactions energy: -249.913 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.011 local terms energy: -121.540578 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -17.741 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -19.501 tors. eta vs tors. theta energy: -34.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -379.971766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.971766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.971766 (E_RNA) where: Base-Base interactions energy: -263.470 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.560 local terms energy: -115.940973 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -371.591191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.591191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.591191 (E_RNA) where: Base-Base interactions energy: -259.688 where: short stacking energy: -108.000 Base-Backbone interact. energy: -0.636 local terms energy: -111.267008 where: bonds (distance) C4'-P energy: -20.002 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -335.983212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.983212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.983212 (E_RNA) where: Base-Base interactions energy: -235.755 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.166 local terms energy: -100.062369 where: bonds (distance) C4'-P energy: -21.303 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -10.288 tors. eta vs tors. theta energy: -29.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -314.402785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.402785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.402785 (E_RNA) where: Base-Base interactions energy: -207.737 where: short stacking energy: -87.413 Base-Backbone interact. energy: -0.121 local terms energy: -106.544483 where: bonds (distance) C4'-P energy: -20.490 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -30.419 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: 6 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -229.360188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.360188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.360188 (E_RNA) where: Base-Base interactions energy: -139.583 where: short stacking energy: -68.159 Base-Backbone interact. energy: -0.219 local terms energy: -89.557820 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -8.880 tors. eta vs tors. theta energy: -12.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -130.487720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.487720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.487720 (E_RNA) where: Base-Base interactions energy: -45.146 where: short stacking energy: -42.281 Base-Backbone interact. energy: -0.245 local terms energy: -85.096746 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -18.175 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -15.276 tors. eta vs tors. theta energy: -11.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -124.030049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030049 (E_RNA) where: Base-Base interactions energy: -58.833 where: short stacking energy: -47.594 Base-Backbone interact. energy: -1.297 local terms energy: -63.900198 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -15.327 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -105.247284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.247284 (E_RNA) where: Base-Base interactions energy: -27.322 where: short stacking energy: -22.844 Base-Backbone interact. energy: -0.296 local terms energy: -77.629590 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.663 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: 1.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -394.346330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.346330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.346330 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -119.911 Base-Backbone interact. energy: -1.168 local terms energy: -129.662117 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -37.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -380.600639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.600639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.600639 (E_RNA) where: Base-Base interactions energy: -257.671 where: short stacking energy: -114.162 Base-Backbone interact. energy: -0.004 local terms energy: -122.925947 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.573 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -374.898493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.898493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.898493 (E_RNA) where: Base-Base interactions energy: -252.799 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.182 local terms energy: -121.917020 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -367.210052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.210052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.210052 (E_RNA) where: Base-Base interactions energy: -247.640 where: short stacking energy: -106.545 Base-Backbone interact. energy: -0.306 local terms energy: -119.264422 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -33.287 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -342.857506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.857506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.857506 (E_RNA) where: Base-Base interactions energy: -237.476 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.001 local terms energy: -105.380121 where: bonds (distance) C4'-P energy: -20.514 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -30.903 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: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -308.126253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.126253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.126253 (E_RNA) where: Base-Base interactions energy: -203.764 where: short stacking energy: -88.054 Base-Backbone interact. energy: 0.044 local terms energy: -104.406935 where: bonds (distance) C4'-P energy: -16.717 bonds (distance) P-C4' energy: -27.371 flat angles C4'-P-C4' energy: -16.572 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -29.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -205.815538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.815538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.815538 (E_RNA) where: Base-Base interactions energy: -112.048 where: short stacking energy: -50.973 Base-Backbone interact. energy: -0.091 local terms energy: -93.676651 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -14.732 tors. eta vs tors. theta energy: -7.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -117.434671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.434671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.434671 (E_RNA) where: Base-Base interactions energy: -32.421 where: short stacking energy: -32.421 Base-Backbone interact. energy: -0.092 local terms energy: -84.921997 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -5.818 tors. eta vs tors. theta energy: -7.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -115.947593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.947593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.947593 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -32.362 Base-Backbone interact. energy: 0.033 local terms energy: -80.827502 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -11.089 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -110.260499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.260499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.260499 (E_RNA) where: Base-Base interactions energy: -51.792 where: short stacking energy: -33.479 Base-Backbone interact. energy: -0.103 local terms energy: -58.365618 where: bonds (distance) C4'-P energy: -12.931 bonds (distance) P-C4' energy: -19.899 flat angles C4'-P-C4' energy: -12.768 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: 3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -400.443341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.443341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.443341 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -118.243 Base-Backbone interact. energy: -1.606 local terms energy: -131.863739 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -36.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -382.438741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.438741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.438741 (E_RNA) where: Base-Base interactions energy: -263.303 where: short stacking energy: -116.642 Base-Backbone interact. energy: -0.198 local terms energy: -118.938485 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -35.709 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -373.845877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.845877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.845877 (E_RNA) where: Base-Base interactions energy: -258.676 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.107 local terms energy: -115.062864 where: bonds (distance) C4'-P energy: -18.714 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -14.865 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -373.770832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.770832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.770832 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -103.228 Base-Backbone interact. energy: 0.769 local terms energy: -130.869029 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -25.071 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -32.453 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: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -333.793655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.793655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.793655 (E_RNA) where: Base-Base interactions energy: -230.000 where: short stacking energy: -96.606 Base-Backbone interact. energy: -0.476 local terms energy: -103.318041 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -21.604 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -27.009 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: 203 Temperature: 1.150000 Total energy: -319.784775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.784775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.784775 (E_RNA) where: Base-Base interactions energy: -215.325 where: short stacking energy: -93.856 Base-Backbone interact. energy: -0.136 local terms energy: -104.324346 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -18.816 flat angles P-C4'-P energy: -13.744 tors. eta vs tors. theta energy: -30.603 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: 6 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -220.718637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.718637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.718637 (E_RNA) where: Base-Base interactions energy: -128.977 where: short stacking energy: -66.830 Base-Backbone interact. energy: -0.624 local terms energy: -91.117893 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -22.247 flat angles P-C4'-P energy: -16.164 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -113.908421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.908421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.908421 (E_RNA) where: Base-Base interactions energy: -44.154 where: short stacking energy: -23.812 Base-Backbone interact. energy: 0.856 local terms energy: -70.610587 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -15.012 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: 1.126 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: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -107.310914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.310914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.310914 (E_RNA) where: Base-Base interactions energy: -36.754 where: short stacking energy: -28.954 Base-Backbone interact. energy: -0.087 local terms energy: -70.470234 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -16.728 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: 0.667 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -116.748618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748618 (E_RNA) where: Base-Base interactions energy: -42.317 where: short stacking energy: -38.654 Base-Backbone interact. energy: 1.826 local terms energy: -76.258296 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.294 tors. eta vs tors. theta energy: -8.454 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: 2 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -396.726722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.726722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.726722 (E_RNA) where: Base-Base interactions energy: -266.857 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.087 local terms energy: -129.782778 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -19.723 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -380.162878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162878 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -117.070 Base-Backbone interact. energy: 0.102 local terms energy: -114.886371 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -17.206 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -30.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -383.722989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.722989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.722989 (E_RNA) where: Base-Base interactions energy: -257.496 where: short stacking energy: -115.395 Base-Backbone interact. energy: -1.260 local terms energy: -124.967287 where: bonds (distance) C4'-P energy: -18.385 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -371.631836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.631836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.631836 (E_RNA) where: Base-Base interactions energy: -251.325 where: short stacking energy: -108.273 Base-Backbone interact. energy: 0.243 local terms energy: -120.550312 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.455 flat angles P-C4'-P energy: -17.741 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -329.838340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.838340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.838340 (E_RNA) where: Base-Base interactions energy: -223.226 where: short stacking energy: -95.417 Base-Backbone interact. energy: -0.052 local terms energy: -106.559920 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -15.754 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -33.202 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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -331.396955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.396955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.396955 (E_RNA) where: Base-Base interactions energy: -223.913 where: short stacking energy: -91.959 Base-Backbone interact. energy: -0.074 local terms energy: -107.410338 where: bonds (distance) C4'-P energy: -17.706 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -233.349302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.349302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.349302 (E_RNA) where: Base-Base interactions energy: -149.562 where: short stacking energy: -73.622 Base-Backbone interact. energy: -0.500 local terms energy: -83.287262 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -20.656 flat angles C4'-P-C4' energy: -13.931 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -14.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -125.172711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172711 (E_RNA) where: Base-Base interactions energy: -52.968 where: short stacking energy: -38.283 Base-Backbone interact. energy: 0.096 local terms energy: -72.301022 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -12.679 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -3.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -107.390941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.390941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.390941 (E_RNA) where: Base-Base interactions energy: -37.254 where: short stacking energy: -33.183 Base-Backbone interact. energy: -0.369 local terms energy: -69.767844 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -22.452 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -9.288 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: 10, replica: 4 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -100.915385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.915385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.915385 (E_RNA) where: Base-Base interactions energy: -36.246 where: short stacking energy: -33.347 Base-Backbone interact. energy: -0.391 local terms energy: -64.278190 where: bonds (distance) C4'-P energy: -14.928 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: 1.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -397.320530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.320530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.320530 (E_RNA) where: Base-Base interactions energy: -269.253 where: short stacking energy: -126.898 Base-Backbone interact. energy: -0.244 local terms energy: -127.824064 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -27.378 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -39.673 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: 205 Temperature: 0.950000 Total energy: -375.884915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.884915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.884915 (E_RNA) where: Base-Base interactions energy: -249.778 where: short stacking energy: -108.293 Base-Backbone interact. energy: -0.129 local terms energy: -125.977680 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -18.238 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: 3, replica: 8 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -372.346100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.346100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.346100 (E_RNA) where: Base-Base interactions energy: -253.337 where: short stacking energy: -112.179 Base-Backbone interact. energy: -0.867 local terms energy: -118.142804 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.688 tors. eta vs tors. theta energy: -32.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -371.017298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.017298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.017298 (E_RNA) where: Base-Base interactions energy: -252.741 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.019 local terms energy: -118.257683 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -15.728 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: 5, replica: 5 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -312.495504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.495504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.495504 (E_RNA) where: Base-Base interactions energy: -205.790 where: short stacking energy: -94.053 Base-Backbone interact. energy: -0.651 local terms energy: -106.054627 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -14.649 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: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -324.530739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.530739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.530739 (E_RNA) where: Base-Base interactions energy: -229.747 where: short stacking energy: -88.965 Base-Backbone interact. energy: -0.108 local terms energy: -94.675421 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -14.899 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -16.156 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: 205 Temperature: 1.200000 Total energy: -233.741926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.741926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.741926 (E_RNA) where: Base-Base interactions energy: -151.690 where: short stacking energy: -68.447 Base-Backbone interact. energy: 0.121 local terms energy: -82.173059 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -5.439 tors. eta vs tors. theta energy: -11.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -140.209824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.209824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.209824 (E_RNA) where: Base-Base interactions energy: -64.514 where: short stacking energy: -44.160 Base-Backbone interact. energy: -0.742 local terms energy: -74.954030 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -16.903 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -7.947 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -122.391774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.391774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.391774 (E_RNA) where: Base-Base interactions energy: -53.948 where: short stacking energy: -52.212 Base-Backbone interact. energy: -0.785 local terms energy: -67.659040 where: bonds (distance) C4'-P energy: -14.015 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -11.894 flat angles P-C4'-P energy: -6.714 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -106.974519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.974519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.974519 (E_RNA) where: Base-Base interactions energy: -38.387 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.192 local terms energy: -68.395808 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -390.672901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.672901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.672901 (E_RNA) where: Base-Base interactions energy: -263.624 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.092 local terms energy: -126.957022 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -396.795775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.795775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.795775 (E_RNA) where: Base-Base interactions energy: -269.300 where: short stacking energy: -115.860 Base-Backbone interact. energy: -0.052 local terms energy: -127.443926 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -34.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -372.254968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.254968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.254968 (E_RNA) where: Base-Base interactions energy: -251.070 where: short stacking energy: -109.584 Base-Backbone interact. energy: -0.079 local terms energy: -121.105437 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -375.491412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.491412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.491412 (E_RNA) where: Base-Base interactions energy: -254.831 where: short stacking energy: -108.117 Base-Backbone interact. energy: -0.004 local terms energy: -120.655898 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -25.684 flat angles P-C4'-P energy: -18.611 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: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -317.439626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.439626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.439626 (E_RNA) where: Base-Base interactions energy: -209.359 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.027 local terms energy: -108.053261 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -20.968 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -14.573 tors. eta vs tors. theta energy: -26.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -298.290583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.290583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.290583 (E_RNA) where: Base-Base interactions energy: -193.664 where: short stacking energy: -82.443 Base-Backbone interact. energy: -0.483 local terms energy: -104.143391 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.722 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: 7, replica: 6 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -200.712983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.712983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.712983 (E_RNA) where: Base-Base interactions energy: -122.321 where: short stacking energy: -38.075 Base-Backbone interact. energy: -1.578 local terms energy: -76.814285 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -11.457 tors. eta vs tors. theta energy: -6.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -150.795741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.795741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.795741 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -45.196 Base-Backbone interact. energy: -1.485 local terms energy: -77.063943 where: bonds (distance) C4'-P energy: -15.604 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -15.125 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: 4 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -115.897156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.897156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.897156 (E_RNA) where: Base-Base interactions energy: -39.096 where: short stacking energy: -38.874 Base-Backbone interact. energy: -0.315 local terms energy: -76.486466 where: bonds (distance) C4'-P energy: -19.517 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -14.625 tors. eta vs tors. theta energy: -1.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -115.018715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.018715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.018715 (E_RNA) where: Base-Base interactions energy: -29.561 where: short stacking energy: -29.561 Base-Backbone interact. energy: -0.129 local terms energy: -85.329078 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -14.303 tors. eta vs tors. theta energy: -10.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -392.613130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.613130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613130 (E_RNA) where: Base-Base interactions energy: -262.004 where: short stacking energy: -114.564 Base-Backbone interact. energy: -0.254 local terms energy: -130.355102 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -384.965801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.965801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.965801 (E_RNA) where: Base-Base interactions energy: -260.861 where: short stacking energy: -117.651 Base-Backbone interact. energy: -0.585 local terms energy: -123.519437 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -20.425 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -35.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -380.078904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.078904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078904 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -121.746 Base-Backbone interact. energy: -0.051 local terms energy: -118.723853 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -16.887 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: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -366.986373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.986373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.986373 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -113.907 Base-Backbone interact. energy: -0.119 local terms energy: -119.306841 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -31.924 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: 3 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -323.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.149339 (E_RNA) where: Base-Base interactions energy: -223.758 where: short stacking energy: -91.761 Base-Backbone interact. energy: -0.125 local terms energy: -99.265803 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.959 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -24.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -292.738293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738293 (E_RNA) where: Base-Base interactions energy: -186.203 where: short stacking energy: -87.691 Base-Backbone interact. energy: -0.363 local terms energy: -106.171971 where: bonds (distance) C4'-P energy: -16.911 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -31.619 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: 7, replica: 6 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -224.005660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.005660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.005660 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -74.649 Base-Backbone interact. energy: -0.114 local terms energy: -84.079346 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -19.075 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -18.143 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: 207 Temperature: 1.250000 Total energy: -130.315501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.315501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.315501 (E_RNA) where: Base-Base interactions energy: -49.572 where: short stacking energy: -48.880 Base-Backbone interact. energy: -0.292 local terms energy: -80.450603 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -4.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -105.447282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.447282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.447282 (E_RNA) where: Base-Base interactions energy: -46.060 where: short stacking energy: -32.393 Base-Backbone interact. energy: -0.199 local terms energy: -59.188064 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -6.253 tors. eta vs tors. theta energy: 1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -121.303420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.303420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.303420 (E_RNA) where: Base-Base interactions energy: -47.240 where: short stacking energy: -32.041 Base-Backbone interact. energy: -0.521 local terms energy: -73.543043 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -13.147 flat angles P-C4'-P energy: -9.742 tors. eta vs tors. theta energy: -0.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -389.655603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655603 (E_RNA) where: Base-Base interactions energy: -268.023 where: short stacking energy: -116.418 Base-Backbone interact. energy: -0.051 local terms energy: -121.581526 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -19.349 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -389.956986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.956986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.956986 (E_RNA) where: Base-Base interactions energy: -259.007 where: short stacking energy: -119.454 Base-Backbone interact. energy: -1.931 local terms energy: -129.018965 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -26.177 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -381.404884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.404884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.404884 (E_RNA) where: Base-Base interactions energy: -254.210 where: short stacking energy: -115.503 Base-Backbone interact. energy: -0.575 local terms energy: -126.619297 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -19.421 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: 4, replica: 2 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -374.390476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.390476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.390476 (E_RNA) where: Base-Base interactions energy: -251.992 where: short stacking energy: -115.775 Base-Backbone interact. energy: -0.023 local terms energy: -122.375855 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -20.461 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -19.156 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: 5, replica: 3 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -329.311497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.311497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.311497 (E_RNA) where: Base-Base interactions energy: -217.696 where: short stacking energy: -95.715 Base-Backbone interact. energy: -0.691 local terms energy: -110.924099 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: -31.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -284.557452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.557452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.557452 (E_RNA) where: Base-Base interactions energy: -187.637 where: short stacking energy: -88.449 Base-Backbone interact. energy: -0.013 local terms energy: -96.907948 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -18.516 flat angles P-C4'-P energy: -16.398 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -249.331873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.331873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.331873 (E_RNA) where: Base-Base interactions energy: -153.865 where: short stacking energy: -63.449 Base-Backbone interact. energy: -0.412 local terms energy: -95.054840 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -18.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -121.997739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.997739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.997739 (E_RNA) where: Base-Base interactions energy: -41.731 where: short stacking energy: -37.228 Base-Backbone interact. energy: -0.077 local terms energy: -80.189653 where: bonds (distance) C4'-P energy: -13.849 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.562 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: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -114.678148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.678148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.678148 (E_RNA) where: Base-Base interactions energy: -40.996 where: short stacking energy: -30.472 Base-Backbone interact. energy: 2.147 local terms energy: -75.828770 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -19.732 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -7.286 tors. eta vs tors. theta energy: -6.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -108.130481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.130481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.130481 (E_RNA) where: Base-Base interactions energy: -32.246 where: short stacking energy: -31.071 Base-Backbone interact. energy: -0.131 local terms energy: -75.753133 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -15.751 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: 3.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -394.578015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578015 (E_RNA) where: Base-Base interactions energy: -262.505 where: short stacking energy: -116.954 Base-Backbone interact. energy: -0.355 local terms energy: -131.718134 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -25.722 flat angles P-C4'-P energy: -17.973 tors. eta vs tors. theta energy: -36.512 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: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -382.277483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.277483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.277483 (E_RNA) where: Base-Base interactions energy: -265.254 where: short stacking energy: -114.719 Base-Backbone interact. energy: -0.006 local terms energy: -117.017528 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -17.537 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -34.271 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -380.954871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.954871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.954871 (E_RNA) where: Base-Base interactions energy: -257.788 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.920 local terms energy: -122.246536 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -376.458703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458703 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -116.764 Base-Backbone interact. energy: -0.742 local terms energy: -113.703456 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -19.813 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -14.335 tors. eta vs tors. theta energy: -31.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -322.241937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.241937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.241937 (E_RNA) where: Base-Base interactions energy: -208.521 where: short stacking energy: -87.422 Base-Backbone interact. energy: -0.681 local terms energy: -113.039932 where: bonds (distance) C4'-P energy: -19.774 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -25.640 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: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -294.008909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.008909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.008909 (E_RNA) where: Base-Base interactions energy: -196.590 where: short stacking energy: -82.216 Base-Backbone interact. energy: 1.203 local terms energy: -98.621734 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -24.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -284.698585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.698585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.698585 (E_RNA) where: Base-Base interactions energy: -184.602 where: short stacking energy: -72.478 Base-Backbone interact. energy: -0.086 local terms energy: -100.010610 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -21.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -116.806606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.806606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.806606 (E_RNA) where: Base-Base interactions energy: -45.780 where: short stacking energy: -38.925 Base-Backbone interact. energy: 0.357 local terms energy: -71.383995 where: bonds (distance) C4'-P energy: -17.970 bonds (distance) P-C4' energy: -15.498 flat angles C4'-P-C4' energy: -17.241 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -114.257187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.257187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.257187 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -41.006 Base-Backbone interact. energy: -0.005 local terms energy: -67.905444 where: bonds (distance) C4'-P energy: -12.349 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -18.200 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: -4.549 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: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -109.203114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.203114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.203114 (E_RNA) where: Base-Base interactions energy: -36.836 where: short stacking energy: -28.779 Base-Backbone interact. energy: -0.127 local terms energy: -72.239813 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -17.709 flat angles C4'-P-C4' energy: -14.725 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -0.234 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: 210 Temperature: 0.900000 Total energy: -394.352495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.352495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.352495 (E_RNA) where: Base-Base interactions energy: -273.127 where: short stacking energy: -121.204 Base-Backbone interact. energy: -0.000 local terms energy: -121.225479 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -11.601 tors. eta vs tors. theta energy: -33.428 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: 210 Temperature: 0.950000 Total energy: -386.772011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772011 (E_RNA) where: Base-Base interactions energy: -264.446 where: short stacking energy: -122.144 Base-Backbone interact. energy: -0.007 local terms energy: -122.318357 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -34.733 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: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -368.376521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.376521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.376521 (E_RNA) where: Base-Base interactions energy: -258.869 where: short stacking energy: -113.454 Base-Backbone interact. energy: -0.001 local terms energy: -109.507228 where: bonds (distance) C4'-P energy: -19.408 bonds (distance) P-C4' energy: -16.522 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -31.993 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: 210 Temperature: 1.050000 Total energy: -373.371578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.371578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.371578 (E_RNA) where: Base-Base interactions energy: -254.301 where: short stacking energy: -101.014 Base-Backbone interact. energy: -0.004 local terms energy: -119.066560 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -15.205 tors. eta vs tors. theta energy: -36.598 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: 5, replica: 3 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -314.285675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.285675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.285675 (E_RNA) where: Base-Base interactions energy: -220.550 where: short stacking energy: -91.737 Base-Backbone interact. energy: -0.499 local terms energy: -93.237045 where: bonds (distance) C4'-P energy: -16.207 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -20.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -316.826693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.826693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.826693 (E_RNA) where: Base-Base interactions energy: -213.468 where: short stacking energy: -98.593 Base-Backbone interact. energy: -0.074 local terms energy: -103.284235 where: bonds (distance) C4'-P energy: -15.442 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -9.456 tors. eta vs tors. theta energy: -28.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -285.368983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.368983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.368983 (E_RNA) where: Base-Base interactions energy: -189.710 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.030 local terms energy: -95.629660 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -19.734 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -22.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -130.321248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.321248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.321248 (E_RNA) where: Base-Base interactions energy: -53.502 where: short stacking energy: -39.146 Base-Backbone interact. energy: -0.216 local terms energy: -76.603789 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: 0.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -122.340579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.340579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.340579 (E_RNA) where: Base-Base interactions energy: -51.877 where: short stacking energy: -34.628 Base-Backbone interact. energy: 0.935 local terms energy: -71.398908 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -0.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -107.637894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.637894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.637894 (E_RNA) where: Base-Base interactions energy: -34.479 where: short stacking energy: -34.479 Base-Backbone interact. energy: -0.037 local terms energy: -73.122140 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -15.443 flat angles P-C4'-P energy: -9.928 tors. eta vs tors. theta energy: -0.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -402.140645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.140645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.140645 (E_RNA) where: Base-Base interactions energy: -278.215 where: short stacking energy: -124.954 Base-Backbone interact. energy: -1.407 local terms energy: -122.518511 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.659 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -39.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -388.330675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330675 (E_RNA) where: Base-Base interactions energy: -264.510 where: short stacking energy: -118.769 Base-Backbone interact. energy: -0.162 local terms energy: -123.657893 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -376.627068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.627068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.627068 (E_RNA) where: Base-Base interactions energy: -253.292 where: short stacking energy: -114.990 Base-Backbone interact. energy: 0.233 local terms energy: -123.568192 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -33.817 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: 211 Temperature: 1.050000 Total energy: -329.170209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.170209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.170209 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -89.894 Base-Backbone interact. energy: -0.040 local terms energy: -116.560655 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -22.741 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -29.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -361.235764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.235764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.235764 (E_RNA) where: Base-Base interactions energy: -250.518 where: short stacking energy: -112.681 Base-Backbone interact. energy: -0.473 local terms energy: -110.244128 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -24.461 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -353.926163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.926163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.926163 (E_RNA) where: Base-Base interactions energy: -238.311 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.171 local terms energy: -115.444326 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -16.061 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -281.120835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.120835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.120835 (E_RNA) where: Base-Base interactions energy: -201.660 where: short stacking energy: -80.969 Base-Backbone interact. energy: -0.599 local terms energy: -78.862520 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -15.213 flat angles C4'-P-C4' energy: -14.562 flat angles P-C4'-P energy: -7.360 tors. eta vs tors. theta energy: -17.075 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: 9 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -126.807637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.807637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.807637 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -50.488 Base-Backbone interact. energy: -0.089 local terms energy: -76.099603 where: bonds (distance) C4'-P energy: -18.350 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -7.391 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: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -112.203466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.203466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.203466 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -38.771 Base-Backbone interact. energy: -0.237 local terms energy: -68.646495 where: bonds (distance) C4'-P energy: -8.582 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -0.689 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: 211 Temperature: 1.350000 Total energy: -113.946404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.946404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.946404 (E_RNA) where: Base-Base interactions energy: -57.219 where: short stacking energy: -44.787 Base-Backbone interact. energy: -0.361 local terms energy: -56.366217 where: bonds (distance) C4'-P energy: -13.495 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -10.546 flat angles P-C4'-P energy: -13.007 tors. eta vs tors. theta energy: -0.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -388.262867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.262867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.262867 (E_RNA) where: Base-Base interactions energy: -261.773 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.014 local terms energy: -126.476119 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -19.724 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -389.560368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560368 (E_RNA) where: Base-Base interactions energy: -274.588 where: short stacking energy: -118.054 Base-Backbone interact. energy: -0.104 local terms energy: -114.867745 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -14.183 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -374.284231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.284231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.284231 (E_RNA) where: Base-Base interactions energy: -258.445 where: short stacking energy: -112.946 Base-Backbone interact. energy: -0.086 local terms energy: -115.753790 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -16.596 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -337.288713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.288713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.288713 (E_RNA) where: Base-Base interactions energy: -227.209 where: short stacking energy: -92.193 Base-Backbone interact. energy: -0.328 local terms energy: -109.751484 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -27.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -368.145518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.145518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.145518 (E_RNA) where: Base-Base interactions energy: -252.526 where: short stacking energy: -112.710 Base-Backbone interact. energy: -0.033 local terms energy: -115.586787 where: bonds (distance) C4'-P energy: -20.818 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -25.173 flat angles P-C4'-P energy: -14.516 tors. eta vs tors. theta energy: -35.508 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: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -357.576980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.576980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.576980 (E_RNA) where: Base-Base interactions energy: -236.577 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.846 local terms energy: -120.154197 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -30.496 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: 212 Temperature: 1.200000 Total energy: -274.756574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.756574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.756574 (E_RNA) where: Base-Base interactions energy: -180.938 where: short stacking energy: -74.456 Base-Backbone interact. energy: -0.608 local terms energy: -93.210820 where: bonds (distance) C4'-P energy: -19.974 bonds (distance) P-C4' energy: -20.678 flat angles C4'-P-C4' energy: -18.892 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: -22.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -111.940754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.940754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.940754 (E_RNA) where: Base-Base interactions energy: -35.223 where: short stacking energy: -35.223 Base-Backbone interact. energy: 0.044 local terms energy: -76.761734 where: bonds (distance) C4'-P energy: -22.720 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -0.141 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: 9, replica: 4 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -120.695857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.695857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.695857 (E_RNA) where: Base-Base interactions energy: -39.981 where: short stacking energy: -39.194 Base-Backbone interact. energy: -0.238 local terms energy: -80.476921 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -13.783 tors. eta vs tors. theta energy: -7.550 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -108.803847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.803847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.803847 (E_RNA) where: Base-Base interactions energy: -40.022 where: short stacking energy: -38.888 Base-Backbone interact. energy: -0.115 local terms energy: -68.666250 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -12.873 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -0.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -380.088260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.088260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.088260 (E_RNA) where: Base-Base interactions energy: -264.492 where: short stacking energy: -114.458 Base-Backbone interact. energy: -0.196 local terms energy: -115.400893 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -30.455 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: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -378.770310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.770310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.770310 (E_RNA) where: Base-Base interactions energy: -250.372 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.220 local terms energy: -128.179163 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -375.291576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.291576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.291576 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.071 local terms energy: -122.177703 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -37.151 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: 4, replica: 6 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -371.851041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.851041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.851041 (E_RNA) where: Base-Base interactions energy: -268.463 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.003 local terms energy: -103.384809 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -17.527 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -35.020 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: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -326.838855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.838855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.838855 (E_RNA) where: Base-Base interactions energy: -226.400 where: short stacking energy: -95.252 Base-Backbone interact. energy: -0.156 local terms energy: -100.283172 where: bonds (distance) C4'-P energy: -19.137 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -26.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -365.360663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.360663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.360663 (E_RNA) where: Base-Base interactions energy: -258.270 where: short stacking energy: -113.870 Base-Backbone interact. energy: -0.242 local terms energy: -106.848969 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -13.866 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -300.914045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.914045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.914045 (E_RNA) where: Base-Base interactions energy: -193.520 where: short stacking energy: -87.161 Base-Backbone interact. energy: -0.031 local terms energy: -107.362929 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -25.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -120.842130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.842130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.842130 (E_RNA) where: Base-Base interactions energy: -42.126 where: short stacking energy: -36.823 Base-Backbone interact. energy: 0.502 local terms energy: -79.217367 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -17.065 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: 1.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -129.444226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.444226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.444226 (E_RNA) where: Base-Base interactions energy: -64.978 where: short stacking energy: -49.715 Base-Backbone interact. energy: 0.183 local terms energy: -64.648722 where: bonds (distance) C4'-P energy: -8.987 bonds (distance) P-C4' energy: -18.300 flat angles C4'-P-C4' energy: -20.051 flat angles P-C4'-P energy: -7.670 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -109.040890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.040890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.040890 (E_RNA) where: Base-Base interactions energy: -45.329 where: short stacking energy: -36.411 Base-Backbone interact. energy: 0.675 local terms energy: -64.387359 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -15.186 flat angles P-C4'-P energy: -10.548 tors. eta vs tors. theta energy: 2.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -407.819578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.819578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.819578 (E_RNA) where: Base-Base interactions energy: -277.545 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.582 local terms energy: -129.692188 where: bonds (distance) C4'-P energy: -24.200 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -27.365 flat angles P-C4'-P energy: -19.685 tors. eta vs tors. theta energy: -33.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -384.196023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.196023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.196023 (E_RNA) where: Base-Base interactions energy: -269.758 where: short stacking energy: -120.706 Base-Backbone interact. energy: -0.608 local terms energy: -113.829583 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -21.548 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -32.098 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: 2 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -384.633464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.633464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.633464 (E_RNA) where: Base-Base interactions energy: -263.110 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.015 local terms energy: -121.508945 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -37.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -368.014528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.014528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.014528 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.008 local terms energy: -123.525187 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -363.410919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.410919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.410919 (E_RNA) where: Base-Base interactions energy: -247.521 where: short stacking energy: -107.927 Base-Backbone interact. energy: -0.471 local terms energy: -115.419461 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -15.060 flat angles C4'-P-C4' energy: -22.125 flat angles P-C4'-P energy: -18.228 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -306.885355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.885355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.885355 (E_RNA) where: Base-Base interactions energy: -213.563 where: short stacking energy: -86.502 Base-Backbone interact. energy: 0.327 local terms energy: -93.648888 where: bonds (distance) C4'-P energy: -13.245 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -291.106777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.106777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.106777 (E_RNA) where: Base-Base interactions energy: -185.544 where: short stacking energy: -76.604 Base-Backbone interact. energy: -0.246 local terms energy: -105.317546 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -22.752 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -22.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -128.388461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.388461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.388461 (E_RNA) where: Base-Base interactions energy: -58.494 where: short stacking energy: -36.451 Base-Backbone interact. energy: -0.397 local terms energy: -69.497015 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -16.682 flat angles P-C4'-P energy: -11.266 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: 214 Temperature: 1.300000 Total energy: -121.692963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.692963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.692963 (E_RNA) where: Base-Base interactions energy: -48.874 where: short stacking energy: -32.223 Base-Backbone interact. energy: -0.542 local terms energy: -72.277168 where: bonds (distance) C4'-P energy: -16.609 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -2.129 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: 10, replica: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -99.657488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.657488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.657488 (E_RNA) where: Base-Base interactions energy: -36.264 where: short stacking energy: -36.191 Base-Backbone interact. energy: -0.557 local terms energy: -62.836352 where: bonds (distance) C4'-P energy: -10.928 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -20.206 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: 1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -385.741788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.741788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.741788 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -119.138 Base-Backbone interact. energy: -0.013 local terms energy: -119.389319 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -19.759 flat angles C4'-P-C4' energy: -22.341 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -37.352 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: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -387.605407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605407 (E_RNA) where: Base-Base interactions energy: -259.361 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.001 local terms energy: -128.242977 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -18.012 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -381.548028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.548028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.548028 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -124.778 Base-Backbone interact. energy: -0.450 local terms energy: -112.433590 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -15.976 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -37.769 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: 6 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -368.174891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.174891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.174891 (E_RNA) where: Base-Base interactions energy: -255.861 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.002 local terms energy: -112.312155 where: bonds (distance) C4'-P energy: -16.267 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -354.676290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.676290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.676290 (E_RNA) where: Base-Base interactions energy: -243.699 where: short stacking energy: -110.175 Base-Backbone interact. energy: -2.311 local terms energy: -108.666248 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -15.189 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -312.058874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.058874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.058874 (E_RNA) where: Base-Base interactions energy: -213.035 where: short stacking energy: -88.011 Base-Backbone interact. energy: -0.686 local terms energy: -98.338036 where: bonds (distance) C4'-P energy: -13.496 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -29.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -312.988474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.988474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.988474 (E_RNA) where: Base-Base interactions energy: -214.731 where: short stacking energy: -84.485 Base-Backbone interact. energy: -0.177 local terms energy: -98.081347 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -12.177 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: 8, replica: 1 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -128.071630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.071630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.071630 (E_RNA) where: Base-Base interactions energy: -45.273 where: short stacking energy: -44.442 Base-Backbone interact. energy: -0.300 local terms energy: -82.499198 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -17.155 flat angles C4'-P-C4' energy: -15.507 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -11.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -134.681655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.681655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.681655 (E_RNA) where: Base-Base interactions energy: -62.042 where: short stacking energy: -37.522 Base-Backbone interact. energy: -0.519 local terms energy: -72.120573 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -20.421 flat angles P-C4'-P energy: -4.539 tors. eta vs tors. theta energy: -10.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -106.106651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.106651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.106651 (E_RNA) where: Base-Base interactions energy: -48.149 where: short stacking energy: -32.494 Base-Backbone interact. energy: -0.605 local terms energy: -57.353393 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -19.261 flat angles C4'-P-C4' energy: -15.083 flat angles P-C4'-P energy: -10.506 tors. eta vs tors. theta energy: 3.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -386.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121138 (E_RNA) where: Base-Base interactions energy: -265.237 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.837 local terms energy: -120.047454 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -26.143 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -31.851 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: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -389.411908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.411908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.411908 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.645 local terms energy: -125.006855 where: bonds (distance) C4'-P energy: -18.159 bonds (distance) P-C4' energy: -23.189 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -38.132 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: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -379.614272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.614272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.614272 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -121.146 Base-Backbone interact. energy: -0.715 local terms energy: -122.124099 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -25.409 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -38.249 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: 6 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -369.449099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.449099 (E_RNA) where: Base-Base interactions energy: -252.092 where: short stacking energy: -111.453 Base-Backbone interact. energy: -0.078 local terms energy: -117.279303 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -24.413 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -34.128 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: 216 Temperature: 1.100000 Total energy: -313.366580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.366580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.366580 (E_RNA) where: Base-Base interactions energy: -202.489 where: short stacking energy: -97.377 Base-Backbone interact. energy: -0.233 local terms energy: -110.644677 where: bonds (distance) C4'-P energy: -23.554 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -14.921 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -28.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -309.658195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.658195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.658195 (E_RNA) where: Base-Base interactions energy: -212.557 where: short stacking energy: -86.381 Base-Backbone interact. energy: -0.216 local terms energy: -96.885428 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -14.633 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -14.453 tors. eta vs tors. theta energy: -26.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -320.956598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.956598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.956598 (E_RNA) where: Base-Base interactions energy: -211.582 where: short stacking energy: -84.852 Base-Backbone interact. energy: -0.113 local terms energy: -109.261861 where: bonds (distance) C4'-P energy: -15.104 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -16.047 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: 8, replica: 1 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -131.488406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.488406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.488406 (E_RNA) where: Base-Base interactions energy: -74.021 where: short stacking energy: -34.249 Base-Backbone interact. energy: 2.554 local terms energy: -60.021580 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -18.119 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -3.867 tors. eta vs tors. theta energy: 3.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -140.391203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.391203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.391203 (E_RNA) where: Base-Base interactions energy: -71.487 where: short stacking energy: -44.815 Base-Backbone interact. energy: -1.627 local terms energy: -67.277365 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -3.459 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: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -124.070367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.070367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.070367 (E_RNA) where: Base-Base interactions energy: -56.085 where: short stacking energy: -38.094 Base-Backbone interact. energy: 1.573 local terms energy: -69.557549 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -15.310 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -396.954103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.954103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.954103 (E_RNA) where: Base-Base interactions energy: -270.483 where: short stacking energy: -126.465 Base-Backbone interact. energy: -0.010 local terms energy: -126.461449 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -39.036 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -383.838741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838741 (E_RNA) where: Base-Base interactions energy: -256.813 where: short stacking energy: -103.616 Base-Backbone interact. energy: -0.634 local terms energy: -126.392034 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -376.858130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.858130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.858130 (E_RNA) where: Base-Base interactions energy: -251.757 where: short stacking energy: -111.816 Base-Backbone interact. energy: -1.543 local terms energy: -123.559001 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -17.069 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: 4, replica: 6 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -371.688269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.688269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.688269 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -106.823 Base-Backbone interact. energy: -0.043 local terms energy: -119.966304 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -16.679 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: 5, replica: 10 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -316.710250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.710250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.710250 (E_RNA) where: Base-Base interactions energy: -215.038 where: short stacking energy: -101.356 Base-Backbone interact. energy: -0.509 local terms energy: -101.163995 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -14.988 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -311.950204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.950204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.950204 (E_RNA) where: Base-Base interactions energy: -211.958 where: short stacking energy: -88.655 Base-Backbone interact. energy: -0.250 local terms energy: -99.742086 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -22.337 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: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -293.817113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.817113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.817113 (E_RNA) where: Base-Base interactions energy: -191.536 where: short stacking energy: -87.783 Base-Backbone interact. energy: -0.189 local terms energy: -102.092134 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -22.443 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: 4 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -111.323167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.323167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.323167 (E_RNA) where: Base-Base interactions energy: -44.575 where: short stacking energy: -32.261 Base-Backbone interact. energy: -0.565 local terms energy: -66.183245 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -0.217 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -105.803923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.803923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.803923 (E_RNA) where: Base-Base interactions energy: -41.843 where: short stacking energy: -40.313 Base-Backbone interact. energy: -0.247 local terms energy: -63.713847 where: bonds (distance) C4'-P energy: -12.013 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -2.207 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: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -113.944414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.944414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.944414 (E_RNA) where: Base-Base interactions energy: -41.087 where: short stacking energy: -36.236 Base-Backbone interact. energy: 0.015 local terms energy: -72.872290 where: bonds (distance) C4'-P energy: -18.273 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -16.773 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: 2.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -379.262930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.262930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.262930 (E_RNA) where: Base-Base interactions energy: -261.287 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.023 local terms energy: -117.953242 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -34.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -392.165233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.165233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.165233 (E_RNA) where: Base-Base interactions energy: -260.894 where: short stacking energy: -118.140 Base-Backbone interact. energy: -0.004 local terms energy: -131.267417 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -386.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.173538 (E_RNA) where: Base-Base interactions energy: -257.401 where: short stacking energy: -109.489 Base-Backbone interact. energy: -0.001 local terms energy: -128.772163 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -18.874 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: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -373.911199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.911199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.911199 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -115.164 Base-Backbone interact. energy: -0.027 local terms energy: -123.890673 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -324.256321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.256321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.256321 (E_RNA) where: Base-Base interactions energy: -229.234 where: short stacking energy: -92.974 Base-Backbone interact. energy: -0.071 local terms energy: -94.951572 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -16.861 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -24.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -311.048570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.048570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.048570 (E_RNA) where: Base-Base interactions energy: -203.550 where: short stacking energy: -92.241 Base-Backbone interact. energy: 1.285 local terms energy: -108.783730 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -29.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -275.292221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.292221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.292221 (E_RNA) where: Base-Base interactions energy: -177.899 where: short stacking energy: -85.464 Base-Backbone interact. energy: -0.203 local terms energy: -97.190313 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -9.065 tors. eta vs tors. theta energy: -24.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -132.644854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.644854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.644854 (E_RNA) where: Base-Base interactions energy: -66.523 where: short stacking energy: -51.927 Base-Backbone interact. energy: -0.069 local terms energy: -66.053130 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -4.837 tors. eta vs tors. theta energy: -9.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -118.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.932841 (E_RNA) where: Base-Base interactions energy: -49.553 where: short stacking energy: -37.772 Base-Backbone interact. energy: 0.572 local terms energy: -69.951762 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -22.202 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -3.004 tors. eta vs tors. theta energy: -9.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -107.098541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.098541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.098541 (E_RNA) where: Base-Base interactions energy: -39.272 where: short stacking energy: -37.995 Base-Backbone interact. energy: 0.298 local terms energy: -68.125364 where: bonds (distance) C4'-P energy: -11.635 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -4.983 tors. eta vs tors. theta energy: -10.208 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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -389.391729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.391729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.391729 (E_RNA) where: Base-Base interactions energy: -265.620 where: short stacking energy: -124.584 Base-Backbone interact. energy: 0.059 local terms energy: -123.830493 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -17.877 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: 2, replica: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -381.797948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.797948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.797948 (E_RNA) where: Base-Base interactions energy: -259.078 where: short stacking energy: -111.341 Base-Backbone interact. energy: -0.348 local terms energy: -122.371853 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -19.230 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -21.154 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -383.914837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.914837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.914837 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -116.687 Base-Backbone interact. energy: -2.081 local terms energy: -121.999940 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -27.079 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -374.000699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.000699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.000699 (E_RNA) where: Base-Base interactions energy: -245.101 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.226 local terms energy: -128.672954 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -19.803 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -308.763116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.763116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.763116 (E_RNA) where: Base-Base interactions energy: -218.967 where: short stacking energy: -93.545 Base-Backbone interact. energy: 1.570 local terms energy: -91.366936 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -11.122 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -305.641172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.641172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.641172 (E_RNA) where: Base-Base interactions energy: -208.464 where: short stacking energy: -91.326 Base-Backbone interact. energy: -0.309 local terms energy: -96.868457 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -16.416 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -25.279 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -288.062355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.062355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.062355 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -86.379 Base-Backbone interact. energy: -0.670 local terms energy: -96.176737 where: bonds (distance) C4'-P energy: -12.315 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.738 flat angles P-C4'-P energy: -14.484 tors. eta vs tors. theta energy: -22.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -116.906095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.906095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.906095 (E_RNA) where: Base-Base interactions energy: -50.048 where: short stacking energy: -39.654 Base-Backbone interact. energy: -0.559 local terms energy: -66.299452 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -10.048 tors. eta vs tors. theta energy: 3.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -124.081029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.081029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.081029 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -38.549 Base-Backbone interact. energy: -0.154 local terms energy: -78.067085 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -18.830 flat angles P-C4'-P energy: -16.242 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: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -112.762370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762370 (E_RNA) where: Base-Base interactions energy: -56.158 where: short stacking energy: -38.840 Base-Backbone interact. energy: 1.372 local terms energy: -57.977222 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -12.341 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: 4.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -389.137118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.137118 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -117.904 Base-Backbone interact. energy: 1.981 local terms energy: -125.850818 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -21.717 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -38.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -380.572293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.572293 (E_RNA) where: Base-Base interactions energy: -257.018 where: short stacking energy: -109.209 Base-Backbone interact. energy: -0.107 local terms energy: -123.447154 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -25.696 flat angles P-C4'-P energy: -16.323 tors. eta vs tors. theta energy: -35.388 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -380.498614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.498614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.498614 (E_RNA) where: Base-Base interactions energy: -257.520 where: short stacking energy: -106.691 Base-Backbone interact. energy: -0.587 local terms energy: -122.390792 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -17.535 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: 220 Temperature: 1.050000 Total energy: -366.547096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.547096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.547096 (E_RNA) where: Base-Base interactions energy: -251.017 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.713 local terms energy: -114.817252 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -14.528 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -326.384520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.384520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.384520 (E_RNA) where: Base-Base interactions energy: -219.572 where: short stacking energy: -89.627 Base-Backbone interact. energy: -0.126 local terms energy: -106.685652 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -18.435 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -27.466 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: 6, replica: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -316.373977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.373977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.373977 (E_RNA) where: Base-Base interactions energy: -205.843 where: short stacking energy: -90.976 Base-Backbone interact. energy: -0.099 local terms energy: -110.431709 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -26.545 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: 220 Temperature: 1.200000 Total energy: -281.889605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.889605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.889605 (E_RNA) where: Base-Base interactions energy: -197.790 where: short stacking energy: -74.313 Base-Backbone interact. energy: -1.133 local terms energy: -82.966181 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -17.568 flat angles C4'-P-C4' energy: -18.772 flat angles P-C4'-P energy: -9.644 tors. eta vs tors. theta energy: -20.290 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: 9 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -123.688345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.688345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.688345 (E_RNA) where: Base-Base interactions energy: -47.687 where: short stacking energy: -44.246 Base-Backbone interact. energy: 1.839 local terms energy: -77.841118 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -10.178 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: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -102.942927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.942927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.942927 (E_RNA) where: Base-Base interactions energy: -33.440 where: short stacking energy: -26.218 Base-Backbone interact. energy: -0.488 local terms energy: -69.014707 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -20.041 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: 4.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -106.121965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.121965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.121965 (E_RNA) where: Base-Base interactions energy: -28.902 where: short stacking energy: -28.209 Base-Backbone interact. energy: -0.084 local terms energy: -77.135896 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -8.806 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -8.474 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: 1, replica: 8 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -396.463084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.463084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.463084 (E_RNA) where: Base-Base interactions energy: -274.502 where: short stacking energy: -117.796 Base-Backbone interact. energy: -0.100 local terms energy: -121.860501 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -16.199 tors. eta vs tors. theta energy: -38.355 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: 2 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -381.398773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.398773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.398773 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -112.079 Base-Backbone interact. energy: -0.011 local terms energy: -121.708992 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -26.638 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.298 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: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -373.163458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.163458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.163458 (E_RNA) where: Base-Base interactions energy: -244.814 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.088 local terms energy: -128.261256 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -31.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -362.979488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.979488 (E_RNA) where: Base-Base interactions energy: -253.030 where: short stacking energy: -98.595 Base-Backbone interact. energy: -0.088 local terms energy: -109.861660 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -14.973 tors. eta vs tors. theta energy: -31.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -327.175367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.175367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.175367 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -93.324 Base-Backbone interact. energy: 1.579 local terms energy: -108.287604 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -18.605 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -29.752 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: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -298.394877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.394877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.394877 (E_RNA) where: Base-Base interactions energy: -208.501 where: short stacking energy: -86.996 Base-Backbone interact. energy: -0.290 local terms energy: -89.603695 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -15.332 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -16.210 tors. eta vs tors. theta energy: -21.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -301.312776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.312776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.312776 (E_RNA) where: Base-Base interactions energy: -194.874 where: short stacking energy: -82.590 Base-Backbone interact. energy: -0.605 local terms energy: -105.834123 where: bonds (distance) C4'-P energy: -17.199 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -16.309 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: 8, replica: 1 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -125.590838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.590838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.590838 (E_RNA) where: Base-Base interactions energy: -55.292 where: short stacking energy: -21.722 Base-Backbone interact. energy: -4.300 local terms energy: -65.998232 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -20.690 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -9.491 tors. eta vs tors. theta energy: -0.346 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: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -98.663123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.663123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.663123 (E_RNA) where: Base-Base interactions energy: -34.666 where: short stacking energy: -31.141 Base-Backbone interact. energy: 0.616 local terms energy: -64.613012 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -14.116 flat angles P-C4'-P energy: -17.253 tors. eta vs tors. theta energy: 4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -95.636756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.636756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.636756 (E_RNA) where: Base-Base interactions energy: -26.357 where: short stacking energy: -22.545 Base-Backbone interact. energy: -0.352 local terms energy: -68.927508 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -14.991 flat angles P-C4'-P energy: -13.309 tors. eta vs tors. theta energy: -2.197 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: 2 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -377.793666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.793666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.793666 (E_RNA) where: Base-Base interactions energy: -250.695 where: short stacking energy: -109.909 Base-Backbone interact. energy: -0.054 local terms energy: -127.043792 where: bonds (distance) C4'-P energy: -22.337 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -20.826 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: 2, replica: 8 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -383.954047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.954047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.954047 (E_RNA) where: Base-Base interactions energy: -257.344 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.048 local terms energy: -126.562353 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -35.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -381.327169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.327169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.327169 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.001 local terms energy: -122.749804 where: bonds (distance) C4'-P energy: -18.835 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -36.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -372.298190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.298190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.298190 (E_RNA) where: Base-Base interactions energy: -259.341 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.178 local terms energy: -112.779577 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -16.845 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -32.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -347.563924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.563924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563924 (E_RNA) where: Base-Base interactions energy: -231.152 where: short stacking energy: -89.032 Base-Backbone interact. energy: 0.149 local terms energy: -116.560406 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -28.019 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: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -299.887216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.887216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.887216 (E_RNA) where: Base-Base interactions energy: -203.591 where: short stacking energy: -78.840 Base-Backbone interact. energy: -0.057 local terms energy: -96.239328 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -21.032 flat angles P-C4'-P energy: -11.364 tors. eta vs tors. theta energy: -24.902 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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -291.967531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.967531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.967531 (E_RNA) where: Base-Base interactions energy: -203.078 where: short stacking energy: -75.877 Base-Backbone interact. energy: 0.732 local terms energy: -89.621024 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -17.885 flat angles P-C4'-P energy: -14.986 tors. eta vs tors. theta energy: -20.174 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: 8, replica: 1 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -133.829131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.829131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.829131 (E_RNA) where: Base-Base interactions energy: -61.859 where: short stacking energy: -44.770 Base-Backbone interact. energy: -0.265 local terms energy: -71.705293 where: bonds (distance) C4'-P energy: -17.212 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -12.200 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -123.564360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.564360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.564360 (E_RNA) where: Base-Base interactions energy: -46.499 where: short stacking energy: -37.280 Base-Backbone interact. energy: -0.244 local terms energy: -76.820465 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.270 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -1.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -100.891212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.891212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.891212 (E_RNA) where: Base-Base interactions energy: -28.202 where: short stacking energy: -26.940 Base-Backbone interact. energy: -0.200 local terms energy: -72.489547 where: bonds (distance) C4'-P energy: -24.368 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -18.682 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: 6.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -395.543138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.543138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.543138 (E_RNA) where: Base-Base interactions energy: -273.616 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.005 local terms energy: -121.922536 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -37.024 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: 2, replica: 8 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -377.631657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.631657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.631657 (E_RNA) where: Base-Base interactions energy: -253.013 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.002 local terms energy: -124.616586 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -32.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -380.095024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.095024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.095024 (E_RNA) where: Base-Base interactions energy: -259.313 where: short stacking energy: -104.432 Base-Backbone interact. energy: -0.018 local terms energy: -120.764156 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.240 flat angles P-C4'-P energy: -21.164 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: 4, replica: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -375.422846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.422846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.422846 (E_RNA) where: Base-Base interactions energy: -254.279 where: short stacking energy: -112.107 Base-Backbone interact. energy: -0.332 local terms energy: -120.811529 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -26.198 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.860 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: 3 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -322.250502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.250502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.250502 (E_RNA) where: Base-Base interactions energy: -212.688 where: short stacking energy: -94.394 Base-Backbone interact. energy: -0.129 local terms energy: -109.433310 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -299.846581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.846581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.846581 (E_RNA) where: Base-Base interactions energy: -196.080 where: short stacking energy: -79.284 Base-Backbone interact. energy: -1.233 local terms energy: -102.532819 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -21.531 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: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -289.400350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.400350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.400350 (E_RNA) where: Base-Base interactions energy: -185.973 where: short stacking energy: -75.561 Base-Backbone interact. energy: -0.113 local terms energy: -103.314625 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -23.996 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -19.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -127.491324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.491324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.491324 (E_RNA) where: Base-Base interactions energy: -66.511 where: short stacking energy: -36.437 Base-Backbone interact. energy: -0.830 local terms energy: -60.149890 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: 0.043 tors. eta vs tors. theta energy: -0.240 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: 223 Temperature: 1.300000 Total energy: -118.827555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.827555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.827555 (E_RNA) where: Base-Base interactions energy: -46.480 where: short stacking energy: -41.314 Base-Backbone interact. energy: -0.173 local terms energy: -72.175298 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -23.663 flat angles C4'-P-C4' energy: -13.201 flat angles P-C4'-P energy: -5.914 tors. eta vs tors. theta energy: -9.026 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: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -112.054201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.054201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.054201 (E_RNA) where: Base-Base interactions energy: -48.069 where: short stacking energy: -27.846 Base-Backbone interact. energy: -0.680 local terms energy: -63.305192 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -9.733 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: 8 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -398.699883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.699883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.699883 (E_RNA) where: Base-Base interactions energy: -277.470 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.015 local terms energy: -121.214462 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -396.773689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.773689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.773689 (E_RNA) where: Base-Base interactions energy: -266.892 where: short stacking energy: -120.126 Base-Backbone interact. energy: -0.008 local terms energy: -129.873606 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -26.128 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -39.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -377.449725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.449725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.449725 (E_RNA) where: Base-Base interactions energy: -254.067 where: short stacking energy: -119.871 Base-Backbone interact. energy: -0.044 local terms energy: -123.338992 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -35.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -369.162804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.162804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.162804 (E_RNA) where: Base-Base interactions energy: -246.639 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.191 local terms energy: -122.333018 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -18.679 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: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -310.859595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.859595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.859595 (E_RNA) where: Base-Base interactions energy: -212.315 where: short stacking energy: -83.898 Base-Backbone interact. energy: 0.253 local terms energy: -98.797547 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -17.468 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -26.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -324.980107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.980107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.980107 (E_RNA) where: Base-Base interactions energy: -215.976 where: short stacking energy: -96.319 Base-Backbone interact. energy: -0.009 local terms energy: -108.994781 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -21.473 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -25.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -309.905591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.905591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.905591 (E_RNA) where: Base-Base interactions energy: -205.923 where: short stacking energy: -95.297 Base-Backbone interact. energy: -0.341 local terms energy: -103.641316 where: bonds (distance) C4'-P energy: -16.438 bonds (distance) P-C4' energy: -16.152 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -31.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -136.969732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.969732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.969732 (E_RNA) where: Base-Base interactions energy: -56.167 where: short stacking energy: -54.361 Base-Backbone interact. energy: -0.193 local terms energy: -80.609853 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -16.121 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -13.616 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: 9, replica: 9 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -128.866479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.866479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.866479 (E_RNA) where: Base-Base interactions energy: -46.203 where: short stacking energy: -46.203 Base-Backbone interact. energy: -0.159 local terms energy: -82.503871 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -14.731 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: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -107.960069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.960069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.960069 (E_RNA) where: Base-Base interactions energy: -38.576 where: short stacking energy: -31.985 Base-Backbone interact. energy: -1.415 local terms energy: -67.968979 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -19.538 flat angles C4'-P-C4' energy: -17.994 flat angles P-C4'-P energy: -14.748 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: 225 Temperature: 0.900000 Total energy: -383.849715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.849715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.849715 (E_RNA) where: Base-Base interactions energy: -263.406 where: short stacking energy: -116.410 Base-Backbone interact. energy: -0.003 local terms energy: -120.440766 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -15.596 tors. eta vs tors. theta energy: -34.698 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -380.316123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316123 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -114.703 Base-Backbone interact. energy: 0.141 local terms energy: -126.202687 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -18.096 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -36.327 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: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -373.427349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.427349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.427349 (E_RNA) where: Base-Base interactions energy: -251.510 where: short stacking energy: -112.665 Base-Backbone interact. energy: -0.849 local terms energy: -121.068471 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -31.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -368.680214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.680214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.680214 (E_RNA) where: Base-Base interactions energy: -245.958 where: short stacking energy: -110.145 Base-Backbone interact. energy: -0.643 local terms energy: -122.079192 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: -32.755 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: 225 Temperature: 1.100000 Total energy: -314.781052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.781052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.781052 (E_RNA) where: Base-Base interactions energy: -211.779 where: short stacking energy: -96.632 Base-Backbone interact. energy: -0.082 local terms energy: -102.919998 where: bonds (distance) C4'-P energy: -16.799 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -26.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -332.969166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.969166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.969166 (E_RNA) where: Base-Base interactions energy: -220.258 where: short stacking energy: -81.622 Base-Backbone interact. energy: -0.056 local terms energy: -112.655189 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -28.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -299.064384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.064384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.064384 (E_RNA) where: Base-Base interactions energy: -188.848 where: short stacking energy: -90.758 Base-Backbone interact. energy: -0.203 local terms energy: -110.013642 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -17.238 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: 9 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -114.943016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.943016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.943016 (E_RNA) where: Base-Base interactions energy: -39.633 where: short stacking energy: -39.733 Base-Backbone interact. energy: -1.130 local terms energy: -74.179494 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -14.805 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -103.052256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.052256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.052256 (E_RNA) where: Base-Base interactions energy: -47.347 where: short stacking energy: -23.732 Base-Backbone interact. energy: 1.203 local terms energy: -56.908482 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -11.619 flat angles P-C4'-P energy: -5.131 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: 225 Temperature: 1.350000 Total energy: -121.640672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.640672 (E_RNA) where: Base-Base interactions energy: -43.698 where: short stacking energy: -36.061 Base-Backbone interact. energy: -0.891 local terms energy: -77.051540 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -19.514 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: 1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -402.044526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.044526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.044526 (E_RNA) where: Base-Base interactions energy: -274.489 where: short stacking energy: -119.979 Base-Backbone interact. energy: -0.001 local terms energy: -127.555089 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -385.383030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383030 (E_RNA) where: Base-Base interactions energy: -260.598 where: short stacking energy: -123.264 Base-Backbone interact. energy: -0.083 local terms energy: -124.702423 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -20.612 tors. eta vs tors. theta energy: -37.258 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: 7 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -378.650626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.650626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.650626 (E_RNA) where: Base-Base interactions energy: -257.444 where: short stacking energy: -122.294 Base-Backbone interact. energy: -0.001 local terms energy: -121.206002 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -36.086 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: 4, replica: 6 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -379.399084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.399084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.399084 (E_RNA) where: Base-Base interactions energy: -258.122 where: short stacking energy: -111.142 Base-Backbone interact. energy: -0.006 local terms energy: -121.271143 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -27.196 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -34.107 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: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -330.335986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.335986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.335986 (E_RNA) where: Base-Base interactions energy: -228.383 where: short stacking energy: -94.706 Base-Backbone interact. energy: -0.593 local terms energy: -101.359605 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -33.342 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: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -297.390700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.390700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.390700 (E_RNA) where: Base-Base interactions energy: -200.261 where: short stacking energy: -80.535 Base-Backbone interact. energy: -0.176 local terms energy: -96.953363 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -21.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -310.827216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.827216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.827216 (E_RNA) where: Base-Base interactions energy: -200.340 where: short stacking energy: -85.624 Base-Backbone interact. energy: -0.616 local terms energy: -109.871860 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -28.888 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: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -124.505543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.505543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.505543 (E_RNA) where: Base-Base interactions energy: -47.262 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.360 local terms energy: -76.884267 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -12.603 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: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -119.187018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.187018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.187018 (E_RNA) where: Base-Base interactions energy: -47.191 where: short stacking energy: -34.700 Base-Backbone interact. energy: 0.127 local terms energy: -72.123166 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -18.759 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -6.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.278239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278239 (E_RNA) where: Base-Base interactions energy: -37.840 where: short stacking energy: -24.396 Base-Backbone interact. energy: -1.039 local terms energy: -77.398955 where: bonds (distance) C4'-P energy: -23.267 bonds (distance) P-C4' energy: -21.644 flat angles C4'-P-C4' energy: -14.534 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -2.406 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: 1, replica: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -388.619675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.619675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.619675 (E_RNA) where: Base-Base interactions energy: -260.932 where: short stacking energy: -121.572 Base-Backbone interact. energy: -0.295 local terms energy: -127.393131 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -35.893 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: 227 Temperature: 0.950000 Total energy: -390.939041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.939041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.939041 (E_RNA) where: Base-Base interactions energy: -261.067 where: short stacking energy: -119.210 Base-Backbone interact. energy: -0.075 local terms energy: -129.796609 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -38.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -390.603703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.603703 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -121.201 Base-Backbone interact. energy: -0.002 local terms energy: -132.827129 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.361 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -372.792085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.792085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.792085 (E_RNA) where: Base-Base interactions energy: -252.482 where: short stacking energy: -115.554 Base-Backbone interact. energy: -0.074 local terms energy: -120.236110 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -17.774 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -328.190898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.190898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.190898 (E_RNA) where: Base-Base interactions energy: -214.610 where: short stacking energy: -90.862 Base-Backbone interact. energy: -0.115 local terms energy: -113.465410 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -310.960753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.960753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.960753 (E_RNA) where: Base-Base interactions energy: -206.167 where: short stacking energy: -89.914 Base-Backbone interact. energy: -0.061 local terms energy: -104.732873 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -16.136 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -30.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -303.376778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.376778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.376778 (E_RNA) where: Base-Base interactions energy: -198.031 where: short stacking energy: -94.456 Base-Backbone interact. energy: -0.401 local terms energy: -104.945311 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -25.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -120.148223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.148223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.148223 (E_RNA) where: Base-Base interactions energy: -55.926 where: short stacking energy: -42.152 Base-Backbone interact. energy: 0.471 local terms energy: -64.692944 where: bonds (distance) C4'-P energy: -12.764 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -18.284 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -4.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -110.360568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.360568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.360568 (E_RNA) where: Base-Base interactions energy: -35.758 where: short stacking energy: -30.066 Base-Backbone interact. energy: 1.353 local terms energy: -75.955527 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -23.149 flat angles P-C4'-P energy: -12.672 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: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -110.957760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.957760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.957760 (E_RNA) where: Base-Base interactions energy: -41.185 where: short stacking energy: -39.092 Base-Backbone interact. energy: 1.527 local terms energy: -71.300051 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -19.820 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -11.438 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: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -395.020428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.020428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.020428 (E_RNA) where: Base-Base interactions energy: -270.618 where: short stacking energy: -112.679 Base-Backbone interact. energy: 0.894 local terms energy: -125.295961 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -17.030 tors. eta vs tors. theta energy: -37.340 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: 7 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -389.367544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.367544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.367544 (E_RNA) where: Base-Base interactions energy: -260.949 where: short stacking energy: -121.972 Base-Backbone interact. energy: -2.285 local terms energy: -126.133945 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -35.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -373.021775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.021775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.021775 (E_RNA) where: Base-Base interactions energy: -259.277 where: short stacking energy: -111.391 Base-Backbone interact. energy: 0.238 local terms energy: -113.983392 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -14.170 tors. eta vs tors. theta energy: -33.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -366.566286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.566286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.566286 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -108.393 Base-Backbone interact. energy: -0.111 local terms energy: -119.063055 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -32.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -318.125526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.125526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.125526 (E_RNA) where: Base-Base interactions energy: -207.350 where: short stacking energy: -96.738 Base-Backbone interact. energy: 0.422 local terms energy: -111.198144 where: bonds (distance) C4'-P energy: -21.385 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -28.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -323.699519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.699519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.699519 (E_RNA) where: Base-Base interactions energy: -207.532 where: short stacking energy: -84.159 Base-Backbone interact. energy: -0.436 local terms energy: -115.731300 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.052 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: 7, replica: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -288.948931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.948931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.948931 (E_RNA) where: Base-Base interactions energy: -190.156 where: short stacking energy: -85.617 Base-Backbone interact. energy: 0.009 local terms energy: -98.801336 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -15.874 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: 9 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -140.718680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.718680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.718680 (E_RNA) where: Base-Base interactions energy: -65.945 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.649 local terms energy: -74.124875 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -18.224 flat angles C4'-P-C4' energy: -14.885 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -7.117 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: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -115.658630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.658630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.658630 (E_RNA) where: Base-Base interactions energy: -32.391 where: short stacking energy: -27.052 Base-Backbone interact. energy: -0.129 local terms energy: -83.139174 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -22.177 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -5.205 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: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -104.755573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.755573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.755573 (E_RNA) where: Base-Base interactions energy: -35.813 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.383 local terms energy: -68.559103 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -1.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -395.842392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.842392 (E_RNA) where: Base-Base interactions energy: -267.944 where: short stacking energy: -119.699 Base-Backbone interact. energy: -0.014 local terms energy: -127.884214 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -377.412902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.412902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.412902 (E_RNA) where: Base-Base interactions energy: -250.468 where: short stacking energy: -103.128 Base-Backbone interact. energy: -0.444 local terms energy: -126.500669 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -23.207 flat angles P-C4'-P energy: -19.378 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: 3, replica: 6 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -353.370373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.370373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.370373 (E_RNA) where: Base-Base interactions energy: -236.735 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.233 local terms energy: -116.402335 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -32.708 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: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -366.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.446512 (E_RNA) where: Base-Base interactions energy: -256.766 where: short stacking energy: -110.376 Base-Backbone interact. energy: 0.459 local terms energy: -110.138937 where: bonds (distance) C4'-P energy: -16.794 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -33.692 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: 229 Temperature: 1.100000 Total energy: -331.853981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.853981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.853981 (E_RNA) where: Base-Base interactions energy: -221.634 where: short stacking energy: -87.210 Base-Backbone interact. energy: -0.037 local terms energy: -110.183824 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -319.512891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.512891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.512891 (E_RNA) where: Base-Base interactions energy: -217.917 where: short stacking energy: -91.895 Base-Backbone interact. energy: 1.270 local terms energy: -102.865541 where: bonds (distance) C4'-P energy: -17.771 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -28.407 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: 7, replica: 5 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -272.163249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.163249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.163249 (E_RNA) where: Base-Base interactions energy: -186.030 where: short stacking energy: -75.137 Base-Backbone interact. energy: -1.146 local terms energy: -84.986842 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -14.171 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -122.495323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.495323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.495323 (E_RNA) where: Base-Base interactions energy: -49.975 where: short stacking energy: -45.808 Base-Backbone interact. energy: -0.601 local terms energy: -71.918981 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -11.205 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -2.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -120.643228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.643228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.643228 (E_RNA) where: Base-Base interactions energy: -57.302 where: short stacking energy: -22.589 Base-Backbone interact. energy: -0.255 local terms energy: -63.086604 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -8.514 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -103.762108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.762108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.762108 (E_RNA) where: Base-Base interactions energy: -35.883 where: short stacking energy: -26.812 Base-Backbone interact. energy: -0.540 local terms energy: -67.339506 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -3.758 tors. eta vs tors. theta energy: -0.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -403.886857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.886857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.886857 (E_RNA) where: Base-Base interactions energy: -277.122 where: short stacking energy: -124.454 Base-Backbone interact. energy: -0.614 local terms energy: -126.151443 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -28.167 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -35.540 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: 7 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -387.542044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.542044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.542044 (E_RNA) where: Base-Base interactions energy: -260.436 where: short stacking energy: -116.714 Base-Backbone interact. energy: -0.030 local terms energy: -127.076501 where: bonds (distance) C4'-P energy: -21.652 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -16.826 tors. eta vs tors. theta energy: -37.385 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: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -385.014478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014478 (E_RNA) where: Base-Base interactions energy: -259.717 where: short stacking energy: -118.826 Base-Backbone interact. energy: -0.016 local terms energy: -125.281641 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -24.593 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -33.527 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: 6 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -367.651057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.651057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.651057 (E_RNA) where: Base-Base interactions energy: -243.098 where: short stacking energy: -108.520 Base-Backbone interact. energy: -0.465 local terms energy: -124.088650 where: bonds (distance) C4'-P energy: -24.240 bonds (distance) P-C4' energy: -19.270 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -367.516825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.516825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.516825 (E_RNA) where: Base-Base interactions energy: -246.710 where: short stacking energy: -109.351 Base-Backbone interact. energy: 1.224 local terms energy: -122.031004 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -18.657 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: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -310.749997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.749997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.749997 (E_RNA) where: Base-Base interactions energy: -211.616 where: short stacking energy: -85.151 Base-Backbone interact. energy: -1.225 local terms energy: -97.909644 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -21.354 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: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -269.665362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.665362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.665362 (E_RNA) where: Base-Base interactions energy: -185.959 where: short stacking energy: -75.827 Base-Backbone interact. energy: -0.480 local terms energy: -83.226210 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -15.367 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -18.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -138.625889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.625889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.625889 (E_RNA) where: Base-Base interactions energy: -71.561 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.169 local terms energy: -66.896059 where: bonds (distance) C4'-P energy: -16.753 bonds (distance) P-C4' energy: -15.150 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -9.959 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: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -116.600674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.600674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.600674 (E_RNA) where: Base-Base interactions energy: -45.476 where: short stacking energy: -42.783 Base-Backbone interact. energy: -0.748 local terms energy: -70.376888 where: bonds (distance) C4'-P energy: -18.408 bonds (distance) P-C4' energy: -16.776 flat angles C4'-P-C4' energy: -22.389 flat angles P-C4'-P energy: -11.061 tors. eta vs tors. theta energy: -1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -102.440423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.440423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.440423 (E_RNA) where: Base-Base interactions energy: -38.448 where: short stacking energy: -24.981 Base-Backbone interact. energy: -0.178 local terms energy: -63.815049 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -19.866 flat angles C4'-P-C4' energy: -9.989 flat angles P-C4'-P energy: -11.167 tors. eta vs tors. theta energy: 2.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -383.772324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.772324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.772324 (E_RNA) where: Base-Base interactions energy: -259.270 where: short stacking energy: -119.444 Base-Backbone interact. energy: -0.043 local terms energy: -124.459625 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -383.540838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.540838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.540838 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -106.660 Base-Backbone interact. energy: -0.243 local terms energy: -123.675984 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -32.733 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: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -378.521339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.521339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.521339 (E_RNA) where: Base-Base interactions energy: -260.747 where: short stacking energy: -116.660 Base-Backbone interact. energy: -0.342 local terms energy: -117.433162 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -19.774 flat angles C4'-P-C4' energy: -22.795 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -375.581717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.581717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.581717 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -119.183 Base-Backbone interact. energy: -0.527 local terms energy: -112.741706 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -14.878 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -366.218712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.218712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.218712 (E_RNA) where: Base-Base interactions energy: -251.537 where: short stacking energy: -111.473 Base-Backbone interact. energy: -0.004 local terms energy: -114.677666 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -15.642 tors. eta vs tors. theta energy: -31.964 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: 231 Temperature: 1.150000 Total energy: -290.768862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.768862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.768862 (E_RNA) where: Base-Base interactions energy: -192.095 where: short stacking energy: -83.849 Base-Backbone interact. energy: -1.142 local terms energy: -97.532537 where: bonds (distance) C4'-P energy: -16.480 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.674 flat angles P-C4'-P energy: -14.049 tors. eta vs tors. theta energy: -23.109 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: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -301.580687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.580687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.580687 (E_RNA) where: Base-Base interactions energy: -211.444 where: short stacking energy: -79.105 Base-Backbone interact. energy: -0.110 local terms energy: -90.026949 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -11.074 tors. eta vs tors. theta energy: -23.841 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: 9 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -132.610516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.610516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.610516 (E_RNA) where: Base-Base interactions energy: -60.535 where: short stacking energy: -44.361 Base-Backbone interact. energy: -0.274 local terms energy: -71.801148 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -16.490 flat angles C4'-P-C4' energy: -17.828 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -7.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -125.389270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.389270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.389270 (E_RNA) where: Base-Base interactions energy: -62.434 where: short stacking energy: -32.741 Base-Backbone interact. energy: -1.161 local terms energy: -61.794764 where: bonds (distance) C4'-P energy: -21.414 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -15.593 flat angles P-C4'-P energy: -10.719 tors. eta vs tors. theta energy: 2.248 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: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -112.674048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.674048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.674048 (E_RNA) where: Base-Base interactions energy: -39.009 where: short stacking energy: -39.203 Base-Backbone interact. energy: -0.182 local terms energy: -73.482808 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -17.926 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -4.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -397.906524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.906524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.906524 (E_RNA) where: Base-Base interactions energy: -267.128 where: short stacking energy: -120.544 Base-Backbone interact. energy: -0.095 local terms energy: -130.683203 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -385.885864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.885864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.885864 (E_RNA) where: Base-Base interactions energy: -264.073 where: short stacking energy: -121.501 Base-Backbone interact. energy: -0.005 local terms energy: -121.807935 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -38.622 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: 6 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -375.741771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.741771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.741771 (E_RNA) where: Base-Base interactions energy: -251.097 where: short stacking energy: -117.421 Base-Backbone interact. energy: 0.088 local terms energy: -124.732775 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -364.847485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.847485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.847485 (E_RNA) where: Base-Base interactions energy: -243.194 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.031 local terms energy: -121.622697 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -356.550668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.550668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.550668 (E_RNA) where: Base-Base interactions energy: -247.200 where: short stacking energy: -105.752 Base-Backbone interact. energy: 0.286 local terms energy: -109.636687 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -21.737 flat angles P-C4'-P energy: -13.643 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: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -304.121521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.121521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.121521 (E_RNA) where: Base-Base interactions energy: -199.857 where: short stacking energy: -89.275 Base-Backbone interact. energy: -0.323 local terms energy: -103.941742 where: bonds (distance) C4'-P energy: -15.226 bonds (distance) P-C4' energy: -20.895 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -26.843 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: 3 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -286.858510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.858510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.858510 (E_RNA) where: Base-Base interactions energy: -188.260 where: short stacking energy: -73.971 Base-Backbone interact. energy: -0.471 local terms energy: -98.127890 where: bonds (distance) C4'-P energy: -13.249 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -22.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -134.389021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.389021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.389021 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -39.791 Base-Backbone interact. energy: -0.771 local terms energy: -76.968478 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -5.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -118.923212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.923212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.923212 (E_RNA) where: Base-Base interactions energy: -58.320 where: short stacking energy: -48.114 Base-Backbone interact. energy: 0.198 local terms energy: -60.801390 where: bonds (distance) C4'-P energy: -11.069 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: 0.502 tors. eta vs tors. theta energy: -7.358 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: 10, replica: 4 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -112.196142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.196142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.196142 (E_RNA) where: Base-Base interactions energy: -40.273 where: short stacking energy: -29.375 Base-Backbone interact. energy: -0.598 local terms energy: -71.325011 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -14.130 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: 2.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -397.593723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.593723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.593723 (E_RNA) where: Base-Base interactions energy: -270.302 where: short stacking energy: -122.687 Base-Backbone interact. energy: -0.507 local terms energy: -126.784476 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -14.996 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: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -384.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.764383 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.003 local terms energy: -117.157946 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -19.857 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: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -379.020445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.020445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.020445 (E_RNA) where: Base-Base interactions energy: -259.222 where: short stacking energy: -121.709 Base-Backbone interact. energy: -0.447 local terms energy: -119.351115 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -22.993 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -33.269 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: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -365.537668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.537668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.537668 (E_RNA) where: Base-Base interactions energy: -247.670 where: short stacking energy: -119.286 Base-Backbone interact. energy: -0.009 local terms energy: -117.858992 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -16.851 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -363.269421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.269421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.269421 (E_RNA) where: Base-Base interactions energy: -242.022 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.195 local terms energy: -121.051470 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -23.769 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -35.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -300.757066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.757066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.757066 (E_RNA) where: Base-Base interactions energy: -196.010 where: short stacking energy: -77.604 Base-Backbone interact. energy: 0.502 local terms energy: -105.248476 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -14.626 flat angles P-C4'-P energy: -15.100 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: 7, replica: 3 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -301.000999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.000999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.000999 (E_RNA) where: Base-Base interactions energy: -206.383 where: short stacking energy: -80.802 Base-Backbone interact. energy: 5.027 local terms energy: -99.645898 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -113.323780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.323780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.323780 (E_RNA) where: Base-Base interactions energy: -43.508 where: short stacking energy: -35.297 Base-Backbone interact. energy: -0.249 local terms energy: -69.566280 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -18.387 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -1.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -114.884874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.884874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.884874 (E_RNA) where: Base-Base interactions energy: -49.830 where: short stacking energy: -25.542 Base-Backbone interact. energy: -0.475 local terms energy: -64.579938 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -24.849 flat angles C4'-P-C4' energy: -9.784 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: 4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -103.801867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.801867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.801867 (E_RNA) where: Base-Base interactions energy: -33.715 where: short stacking energy: -18.720 Base-Backbone interact. energy: -0.342 local terms energy: -69.745488 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -14.393 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -395.198870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.198870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.198870 (E_RNA) where: Base-Base interactions energy: -269.497 where: short stacking energy: -124.874 Base-Backbone interact. energy: -0.015 local terms energy: -125.686472 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -36.067 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: 234 Temperature: 0.950000 Total energy: -379.490284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.490284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.490284 (E_RNA) where: Base-Base interactions energy: -260.387 where: short stacking energy: -114.330 Base-Backbone interact. energy: -0.029 local terms energy: -119.074929 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -19.113 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -369.546410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.546410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.546410 (E_RNA) where: Base-Base interactions energy: -251.881 where: short stacking energy: -119.549 Base-Backbone interact. energy: -0.183 local terms energy: -117.482922 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -16.285 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.675 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: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -373.465709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.465709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.465709 (E_RNA) where: Base-Base interactions energy: -269.081 where: short stacking energy: -115.064 Base-Backbone interact. energy: -0.014 local terms energy: -104.371187 where: bonds (distance) C4'-P energy: -14.016 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -20.620 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -34.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -362.387556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.387556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.387556 (E_RNA) where: Base-Base interactions energy: -253.868 where: short stacking energy: -117.382 Base-Backbone interact. energy: -0.014 local terms energy: -108.504831 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -20.298 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -306.744086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.744086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.744086 (E_RNA) where: Base-Base interactions energy: -208.546 where: short stacking energy: -85.634 Base-Backbone interact. energy: -0.141 local terms energy: -98.057388 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -8.522 tors. eta vs tors. theta energy: -22.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -304.784508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.784508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.784508 (E_RNA) where: Base-Base interactions energy: -201.133 where: short stacking energy: -92.785 Base-Backbone interact. energy: -0.245 local terms energy: -103.407000 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -19.545 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: 234 Temperature: 1.250000 Total energy: -118.185360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.185360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.185360 (E_RNA) where: Base-Base interactions energy: -51.420 where: short stacking energy: -32.359 Base-Backbone interact. energy: -0.170 local terms energy: -66.595423 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -6.780 tors. eta vs tors. theta energy: -1.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -126.796753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.796753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.796753 (E_RNA) where: Base-Base interactions energy: -45.725 where: short stacking energy: -36.459 Base-Backbone interact. energy: -0.313 local terms energy: -80.758500 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -11.894 tors. eta vs tors. theta energy: -7.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -108.555076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.555076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.555076 (E_RNA) where: Base-Base interactions energy: -39.410 where: short stacking energy: -38.906 Base-Backbone interact. energy: 0.870 local terms energy: -70.014954 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -15.362 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -8.842 tors. eta vs tors. theta energy: -8.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -387.210720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.210720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.210720 (E_RNA) where: Base-Base interactions energy: -259.631 where: short stacking energy: -121.287 Base-Backbone interact. energy: -0.148 local terms energy: -127.431212 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -38.479 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: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -379.697036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.697036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.697036 (E_RNA) where: Base-Base interactions energy: -254.584 where: short stacking energy: -110.860 Base-Backbone interact. energy: -0.220 local terms energy: -124.893312 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -33.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -378.573595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.573595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.573595 (E_RNA) where: Base-Base interactions energy: -254.070 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.002 local terms energy: -124.502357 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -14.198 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -34.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -379.646602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.646602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.646602 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -117.731 Base-Backbone interact. energy: -0.655 local terms energy: -121.919766 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -36.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -366.307045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.307045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.307045 (E_RNA) where: Base-Base interactions energy: -252.473 where: short stacking energy: -117.489 Base-Backbone interact. energy: -0.010 local terms energy: -113.824510 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -13.327 tors. eta vs tors. theta energy: -32.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -309.904334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.904334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.904334 (E_RNA) where: Base-Base interactions energy: -206.253 where: short stacking energy: -85.361 Base-Backbone interact. energy: -0.334 local terms energy: -103.317617 where: bonds (distance) C4'-P energy: -15.605 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -23.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -305.229130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.229130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.229130 (E_RNA) where: Base-Base interactions energy: -204.588 where: short stacking energy: -88.713 Base-Backbone interact. energy: -0.234 local terms energy: -100.407480 where: bonds (distance) C4'-P energy: -13.240 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -29.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -124.707448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.707448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.707448 (E_RNA) where: Base-Base interactions energy: -43.653 where: short stacking energy: -30.732 Base-Backbone interact. energy: -0.154 local terms energy: -80.900653 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -1.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -124.604897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.604897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.604897 (E_RNA) where: Base-Base interactions energy: -40.332 where: short stacking energy: -28.271 Base-Backbone interact. energy: -0.592 local terms energy: -83.680411 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -20.919 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -3.187 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: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -103.261793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.261793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.261793 (E_RNA) where: Base-Base interactions energy: -35.484 where: short stacking energy: -33.791 Base-Backbone interact. energy: 1.933 local terms energy: -69.710500 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -10.976 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: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -399.446901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.446901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.446901 (E_RNA) where: Base-Base interactions energy: -272.691 where: short stacking energy: -124.550 Base-Backbone interact. energy: -0.616 local terms energy: -126.140299 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -382.754644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.754644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.754644 (E_RNA) where: Base-Base interactions energy: -267.232 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.004 local terms energy: -115.518814 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -20.725 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -31.641 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: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -383.646611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.646611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.646611 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -121.360 Base-Backbone interact. energy: 0.024 local terms energy: -124.465372 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.707 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -369.778723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.778723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.778723 (E_RNA) where: Base-Base interactions energy: -253.629 where: short stacking energy: -114.371 Base-Backbone interact. energy: -0.117 local terms energy: -116.032219 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: -32.825 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: 10 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -356.336593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.336593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.336593 (E_RNA) where: Base-Base interactions energy: -243.865 where: short stacking energy: -110.771 Base-Backbone interact. energy: -0.368 local terms energy: -112.103511 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -15.025 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -31.895 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -316.319145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.319145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.319145 (E_RNA) where: Base-Base interactions energy: -211.156 where: short stacking energy: -95.265 Base-Backbone interact. energy: -1.079 local terms energy: -104.083605 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -28.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -258.026347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.026347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.026347 (E_RNA) where: Base-Base interactions energy: -173.272 where: short stacking energy: -60.144 Base-Backbone interact. energy: -0.549 local terms energy: -84.205675 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -15.657 flat angles C4'-P-C4' energy: -17.814 flat angles P-C4'-P energy: -11.130 tors. eta vs tors. theta energy: -17.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -123.865615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.865615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.865615 (E_RNA) where: Base-Base interactions energy: -50.242 where: short stacking energy: -50.642 Base-Backbone interact. energy: -0.164 local terms energy: -73.460113 where: bonds (distance) C4'-P energy: -15.834 bonds (distance) P-C4' energy: -18.170 flat angles C4'-P-C4' energy: -16.083 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -9.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -119.298660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.298660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.298660 (E_RNA) where: Base-Base interactions energy: -44.745 where: short stacking energy: -37.269 Base-Backbone interact. energy: 1.112 local terms energy: -75.665151 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -12.953 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -7.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -118.403172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.403172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.403172 (E_RNA) where: Base-Base interactions energy: -55.361 where: short stacking energy: -32.911 Base-Backbone interact. energy: 1.601 local terms energy: -64.642741 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -8.974 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -387.605665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605665 (E_RNA) where: Base-Base interactions energy: -258.127 where: short stacking energy: -120.748 Base-Backbone interact. energy: -0.054 local terms energy: -129.424559 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -33.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -388.876888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.876888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.876888 (E_RNA) where: Base-Base interactions energy: -268.778 where: short stacking energy: -115.835 Base-Backbone interact. energy: -0.016 local terms energy: -120.083082 where: bonds (distance) C4'-P energy: -15.255 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -371.741953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.741953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.741953 (E_RNA) where: Base-Base interactions energy: -252.770 where: short stacking energy: -104.802 Base-Backbone interact. energy: -0.095 local terms energy: -118.876959 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -377.884238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.884238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.884238 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.288 local terms energy: -123.900044 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -35.401 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: 2 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -356.222654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.222654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.222654 (E_RNA) where: Base-Base interactions energy: -245.325 where: short stacking energy: -103.687 Base-Backbone interact. energy: -0.373 local terms energy: -110.524612 where: bonds (distance) C4'-P energy: -19.396 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -32.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -319.125216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.125216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.125216 (E_RNA) where: Base-Base interactions energy: -204.517 where: short stacking energy: -100.579 Base-Backbone interact. energy: -0.838 local terms energy: -113.770819 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -23.283 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -29.826 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: 237 Temperature: 1.200000 Total energy: -262.368810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.368810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.368810 (E_RNA) where: Base-Base interactions energy: -167.644 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.032 local terms energy: -94.693038 where: bonds (distance) C4'-P energy: -13.056 bonds (distance) P-C4' energy: -17.989 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -13.307 tors. eta vs tors. theta energy: -31.298 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: 9 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -127.559742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.559742 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.051 local terms energy: -70.209094 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -15.311 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -10.237 tors. eta vs tors. theta energy: -3.626 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -109.969076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.969076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.969076 (E_RNA) where: Base-Base interactions energy: -36.421 where: short stacking energy: -30.950 Base-Backbone interact. energy: -1.338 local terms energy: -72.209952 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -108.035652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.035652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.035652 (E_RNA) where: Base-Base interactions energy: -35.208 where: short stacking energy: -31.406 Base-Backbone interact. energy: -1.142 local terms energy: -71.686440 where: bonds (distance) C4'-P energy: -14.798 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -9.578 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -390.994656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.994656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.994656 (E_RNA) where: Base-Base interactions energy: -271.112 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.299 local terms energy: -119.583792 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -15.361 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: 2, replica: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -382.087678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.087678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.087678 (E_RNA) where: Base-Base interactions energy: -262.153 where: short stacking energy: -119.900 Base-Backbone interact. energy: -0.008 local terms energy: -119.927312 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -35.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -385.207278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.207278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.207278 (E_RNA) where: Base-Base interactions energy: -255.247 where: short stacking energy: -114.076 Base-Backbone interact. energy: -0.003 local terms energy: -129.957825 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -26.265 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.198 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: 7 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -373.545775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.545775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.545775 (E_RNA) where: Base-Base interactions energy: -250.108 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.058 local terms energy: -123.380356 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -355.647793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.647793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.647793 (E_RNA) where: Base-Base interactions energy: -243.635 where: short stacking energy: -112.940 Base-Backbone interact. energy: 0.053 local terms energy: -112.064990 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -14.820 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: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -315.110975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.110975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.110975 (E_RNA) where: Base-Base interactions energy: -213.685 where: short stacking energy: -81.792 Base-Backbone interact. energy: -0.031 local terms energy: -101.395342 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -23.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -252.508202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.508202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.508202 (E_RNA) where: Base-Base interactions energy: -165.262 where: short stacking energy: -59.578 Base-Backbone interact. energy: -0.286 local terms energy: -86.959818 where: bonds (distance) C4'-P energy: -19.708 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -13.459 tors. eta vs tors. theta energy: -14.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -115.112755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.112755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.112755 (E_RNA) where: Base-Base interactions energy: -39.415 where: short stacking energy: -31.236 Base-Backbone interact. energy: 2.774 local terms energy: -78.471761 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -2.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -102.592362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.592362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.592362 (E_RNA) where: Base-Base interactions energy: -44.872 where: short stacking energy: -30.122 Base-Backbone interact. energy: -0.293 local terms energy: -57.427239 where: bonds (distance) C4'-P energy: -11.829 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -8.286 tors. eta vs tors. theta energy: 3.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -116.590196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.590196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.590196 (E_RNA) where: Base-Base interactions energy: -51.628 where: short stacking energy: -24.907 Base-Backbone interact. energy: -0.591 local terms energy: -64.371795 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -11.907 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: 2.045 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: 239 Temperature: 0.900000 Total energy: -395.487941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.487941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.487941 (E_RNA) where: Base-Base interactions energy: -265.676 where: short stacking energy: -125.882 Base-Backbone interact. energy: -0.299 local terms energy: -129.512640 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -387.481537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481537 (E_RNA) where: Base-Base interactions energy: -267.059 where: short stacking energy: -120.516 Base-Backbone interact. energy: -0.286 local terms energy: -120.136571 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -33.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -367.272085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.272085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.272085 (E_RNA) where: Base-Base interactions energy: -248.153 where: short stacking energy: -108.371 Base-Backbone interact. energy: -0.077 local terms energy: -119.042328 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -35.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -366.890430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.890430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.890430 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -101.926 Base-Backbone interact. energy: -0.071 local terms energy: -109.761014 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.259 tors. eta vs tors. theta energy: -34.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -359.389843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.389843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.389843 (E_RNA) where: Base-Base interactions energy: -236.639 where: short stacking energy: -106.188 Base-Backbone interact. energy: -0.168 local terms energy: -122.582438 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -32.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -307.405027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.405027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.405027 (E_RNA) where: Base-Base interactions energy: -204.237 where: short stacking energy: -86.210 Base-Backbone interact. energy: -0.522 local terms energy: -102.646214 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -22.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -225.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.807256 (E_RNA) where: Base-Base interactions energy: -143.076 where: short stacking energy: -64.598 Base-Backbone interact. energy: -0.111 local terms energy: -82.620496 where: bonds (distance) C4'-P energy: -17.062 bonds (distance) P-C4' energy: -21.379 flat angles C4'-P-C4' energy: -15.562 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -11.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -124.166551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.166551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.166551 (E_RNA) where: Base-Base interactions energy: -46.188 where: short stacking energy: -45.814 Base-Backbone interact. energy: -0.010 local terms energy: -77.968619 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -125.250666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.250666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.250666 (E_RNA) where: Base-Base interactions energy: -61.382 where: short stacking energy: -61.382 Base-Backbone interact. energy: -0.134 local terms energy: -63.734467 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -15.512 flat angles C4'-P-C4' energy: -16.432 flat angles P-C4'-P energy: -1.550 tors. eta vs tors. theta energy: -10.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -99.166248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.166248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.166248 (E_RNA) where: Base-Base interactions energy: -29.792 where: short stacking energy: -28.420 Base-Backbone interact. energy: -0.385 local terms energy: -68.989088 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -15.764 flat angles P-C4'-P energy: -13.871 tors. eta vs tors. theta energy: 1.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -388.560420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.560420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.560420 (E_RNA) where: Base-Base interactions energy: -264.067 where: short stacking energy: -116.787 Base-Backbone interact. energy: -0.180 local terms energy: -124.314122 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -389.249633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.249633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.249633 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -125.741 Base-Backbone interact. energy: -0.044 local terms energy: -127.370369 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -38.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -376.348911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.348911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.348911 (E_RNA) where: Base-Base interactions energy: -262.676 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.682 local terms energy: -112.991035 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -35.741 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: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -369.404641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.404641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.404641 (E_RNA) where: Base-Base interactions energy: -255.601 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.253 local terms energy: -113.550713 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -22.908 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -32.264 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: 2 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -354.066894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.066894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066894 (E_RNA) where: Base-Base interactions energy: -242.802 where: short stacking energy: -112.176 Base-Backbone interact. energy: -0.069 local terms energy: -111.195809 where: bonds (distance) C4'-P energy: -14.997 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -331.069858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069858 (E_RNA) where: Base-Base interactions energy: -228.558 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.421 local terms energy: -102.091578 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -29.701 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: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -228.762457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.762457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.762457 (E_RNA) where: Base-Base interactions energy: -144.184 where: short stacking energy: -63.580 Base-Backbone interact. energy: -0.413 local terms energy: -84.165725 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -11.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -117.312653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.312653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.312653 (E_RNA) where: Base-Base interactions energy: -50.778 where: short stacking energy: -33.561 Base-Backbone interact. energy: -0.191 local terms energy: -66.344543 where: bonds (distance) C4'-P energy: -13.934 bonds (distance) P-C4' energy: -25.133 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -10.477 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -112.117812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.117812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.117812 (E_RNA) where: Base-Base interactions energy: -39.717 where: short stacking energy: -39.717 Base-Backbone interact. energy: -0.232 local terms energy: -72.168550 where: bonds (distance) C4'-P energy: -19.193 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -6.273 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: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -110.845450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.845450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.845450 (E_RNA) where: Base-Base interactions energy: -48.104 where: short stacking energy: -31.828 Base-Backbone interact. energy: 0.002 local terms energy: -62.742757 where: bonds (distance) C4'-P energy: -14.150 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -19.225 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -0.145 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: 1, replica: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -378.055012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.055012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.055012 (E_RNA) where: Base-Base interactions energy: -260.943 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.732 local terms energy: -116.379629 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -18.509 tors. eta vs tors. theta energy: -32.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -388.480862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.480862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.480862 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -115.479 Base-Backbone interact. energy: -0.660 local terms energy: -127.058921 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -369.793313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.793313 (E_RNA) where: Base-Base interactions energy: -252.272 where: short stacking energy: -110.836 Base-Backbone interact. energy: -0.007 local terms energy: -117.513783 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -18.620 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -377.469311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.469311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.469311 (E_RNA) where: Base-Base interactions energy: -259.660 where: short stacking energy: -115.469 Base-Backbone interact. energy: -0.001 local terms energy: -117.808672 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -32.370 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: 5, replica: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -365.471905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.471905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.471905 (E_RNA) where: Base-Base interactions energy: -248.020 where: short stacking energy: -107.781 Base-Backbone interact. energy: -1.114 local terms energy: -116.338069 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -20.108 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -316.103339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.103339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.103339 (E_RNA) where: Base-Base interactions energy: -211.060 where: short stacking energy: -87.968 Base-Backbone interact. energy: -0.748 local terms energy: -104.296076 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -22.580 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: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -229.248378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.248378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.248378 (E_RNA) where: Base-Base interactions energy: -144.966 where: short stacking energy: -62.126 Base-Backbone interact. energy: -0.275 local terms energy: -84.006674 where: bonds (distance) C4'-P energy: -16.156 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -12.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -157.616810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.616810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.616810 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -42.898 Base-Backbone interact. energy: 0.746 local terms energy: -88.438416 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -10.872 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: 9, replica: 4 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -109.379964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.379964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.379964 (E_RNA) where: Base-Base interactions energy: -33.729 where: short stacking energy: -18.056 Base-Backbone interact. energy: -0.411 local terms energy: -75.240724 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -15.847 flat angles C4'-P-C4' energy: -14.182 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -5.205 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: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -98.656776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.656776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.656776 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -36.057 Base-Backbone interact. energy: 0.894 local terms energy: -56.396926 where: bonds (distance) C4'-P energy: -15.963 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -8.130 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -394.472733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.472733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.472733 (E_RNA) where: Base-Base interactions energy: -260.967 where: short stacking energy: -115.612 Base-Backbone interact. energy: -0.009 local terms energy: -133.496390 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -37.439 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -388.101126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.101126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.101126 (E_RNA) where: Base-Base interactions energy: -263.720 where: short stacking energy: -120.166 Base-Backbone interact. energy: -1.068 local terms energy: -123.312834 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -37.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -390.537817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.537817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.537817 (E_RNA) where: Base-Base interactions energy: -262.415 where: short stacking energy: -117.580 Base-Backbone interact. energy: -1.598 local terms energy: -126.525189 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -23.560 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -368.793584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.793584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.793584 (E_RNA) where: Base-Base interactions energy: -245.914 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.726 local terms energy: -122.153907 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -18.560 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: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -364.405417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.405417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.405417 (E_RNA) where: Base-Base interactions energy: -244.985 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.336 local terms energy: -119.083823 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -316.332144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.332144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.332144 (E_RNA) where: Base-Base interactions energy: -224.843 where: short stacking energy: -84.175 Base-Backbone interact. energy: 0.584 local terms energy: -92.073729 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -17.592 flat angles P-C4'-P energy: -10.987 tors. eta vs tors. theta energy: -24.279 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: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -212.433088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.433088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.433088 (E_RNA) where: Base-Base interactions energy: -128.438 where: short stacking energy: -61.921 Base-Backbone interact. energy: 1.029 local terms energy: -85.023573 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -10.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -112.672679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.672679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.672679 (E_RNA) where: Base-Base interactions energy: -41.715 where: short stacking energy: -37.408 Base-Backbone interact. energy: -0.281 local terms energy: -70.676537 where: bonds (distance) C4'-P energy: -18.512 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -13.047 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -6.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -112.899460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.899460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.899460 (E_RNA) where: Base-Base interactions energy: -51.045 where: short stacking energy: -29.791 Base-Backbone interact. energy: 0.862 local terms energy: -62.715774 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -20.054 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -7.840 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: 242 Temperature: 1.350000 Total energy: -108.743000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.743000 (E_RNA) where: Base-Base interactions energy: -37.622 where: short stacking energy: -34.409 Base-Backbone interact. energy: -0.783 local terms energy: -70.338374 where: bonds (distance) C4'-P energy: -17.244 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -7.812 tors. eta vs tors. theta energy: -0.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -393.500360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.500360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.500360 (E_RNA) where: Base-Base interactions energy: -257.797 where: short stacking energy: -117.537 Base-Backbone interact. energy: -0.001 local terms energy: -135.702756 where: bonds (distance) C4'-P energy: -25.861 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -36.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -385.381240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.381240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.381240 (E_RNA) where: Base-Base interactions energy: -252.376 where: short stacking energy: -114.876 Base-Backbone interact. energy: -1.219 local terms energy: -131.785497 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -26.473 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -388.160818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.160818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.160818 (E_RNA) where: Base-Base interactions energy: -260.974 where: short stacking energy: -113.550 Base-Backbone interact. energy: -0.003 local terms energy: -127.183648 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -19.288 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -371.429304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.429304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.429304 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -117.043 Base-Backbone interact. energy: -0.008 local terms energy: -114.605873 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -13.488 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: 2 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -365.371637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.371637 (E_RNA) where: Base-Base interactions energy: -242.488 where: short stacking energy: -107.038 Base-Backbone interact. energy: -0.002 local terms energy: -122.881138 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -302.091794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.091794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.091794 (E_RNA) where: Base-Base interactions energy: -202.892 where: short stacking energy: -71.343 Base-Backbone interact. energy: -0.360 local terms energy: -98.839493 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -20.951 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: 243 Temperature: 1.200000 Total energy: -235.873400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.873400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.873400 (E_RNA) where: Base-Base interactions energy: -146.952 where: short stacking energy: -70.137 Base-Backbone interact. energy: -0.716 local terms energy: -88.205783 where: bonds (distance) C4'-P energy: -15.396 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -11.230 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: 9 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -116.877418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.877418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.877418 (E_RNA) where: Base-Base interactions energy: -48.372 where: short stacking energy: -38.453 Base-Backbone interact. energy: 0.245 local terms energy: -68.750348 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -21.006 flat angles P-C4'-P energy: -11.571 tors. eta vs tors. theta energy: -2.141 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: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -118.472376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.472376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.472376 (E_RNA) where: Base-Base interactions energy: -44.062 where: short stacking energy: -38.878 Base-Backbone interact. energy: -0.701 local terms energy: -73.709401 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -22.032 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -10.046 tors. eta vs tors. theta energy: -3.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -105.003197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.003197 (E_RNA) where: Base-Base interactions energy: -43.597 where: short stacking energy: -33.458 Base-Backbone interact. energy: -0.225 local terms energy: -61.180844 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -25.194 flat angles C4'-P-C4' energy: -12.874 flat angles P-C4'-P energy: -3.063 tors. eta vs tors. theta energy: -5.057 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: 244 Temperature: 0.900000 Total energy: -391.297819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.297819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.297819 (E_RNA) where: Base-Base interactions energy: -262.710 where: short stacking energy: -119.726 Base-Backbone interact. energy: -1.130 local terms energy: -127.457868 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -15.469 tors. eta vs tors. theta energy: -38.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -383.800045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.800045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.800045 (E_RNA) where: Base-Base interactions energy: -257.106 where: short stacking energy: -112.782 Base-Backbone interact. energy: 0.149 local terms energy: -126.842382 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -20.926 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -374.410596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.410596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.410596 (E_RNA) where: Base-Base interactions energy: -249.800 where: short stacking energy: -110.849 Base-Backbone interact. energy: -0.315 local terms energy: -124.296089 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -34.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -380.895215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.895215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.895215 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -124.133 Base-Backbone interact. energy: -0.002 local terms energy: -116.704742 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -19.505 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -359.472543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.472543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.472543 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -111.739 Base-Backbone interact. energy: -0.073 local terms energy: -120.612737 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.347 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: 6, replica: 3 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -320.200469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.200469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.200469 (E_RNA) where: Base-Base interactions energy: -209.170 where: short stacking energy: -87.045 Base-Backbone interact. energy: 1.166 local terms energy: -112.196925 where: bonds (distance) C4'-P energy: -24.647 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -21.922 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -239.414876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.414876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.414876 (E_RNA) where: Base-Base interactions energy: -144.426 where: short stacking energy: -68.383 Base-Backbone interact. energy: 0.269 local terms energy: -95.257629 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -23.737 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -16.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -118.129333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.129333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.129333 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -42.733 Base-Backbone interact. energy: 0.353 local terms energy: -74.579292 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -15.456 flat angles C4'-P-C4' energy: -22.524 flat angles P-C4'-P energy: -9.817 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: 9, replica: 4 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -121.575311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.575311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.575311 (E_RNA) where: Base-Base interactions energy: -43.534 where: short stacking energy: -38.655 Base-Backbone interact. energy: 0.354 local terms energy: -78.395986 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -2.625 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: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -107.387473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.387473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.387473 (E_RNA) where: Base-Base interactions energy: -32.809 where: short stacking energy: -32.809 Base-Backbone interact. energy: -0.064 local terms energy: -74.514706 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -21.275 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -1.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -380.204434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.204434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.204434 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -115.004 Base-Backbone interact. energy: -1.089 local terms energy: -126.388341 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -36.455 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: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -386.648568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.648568 (E_RNA) where: Base-Base interactions energy: -268.167 where: short stacking energy: -121.397 Base-Backbone interact. energy: -0.098 local terms energy: -118.384051 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -15.124 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -38.515 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -377.472976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.472976 (E_RNA) where: Base-Base interactions energy: -253.900 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.575 local terms energy: -122.998493 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -33.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -368.128703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.128703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.128703 (E_RNA) where: Base-Base interactions energy: -253.716 where: short stacking energy: -110.240 Base-Backbone interact. energy: -0.289 local terms energy: -114.123681 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -18.361 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -33.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -378.094446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.094446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.094446 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -118.627 Base-Backbone interact. energy: -0.007 local terms energy: -117.197295 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -17.215 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: 6, replica: 3 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -321.633324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.633324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.633324 (E_RNA) where: Base-Base interactions energy: -227.559 where: short stacking energy: -89.797 Base-Backbone interact. energy: 0.837 local terms energy: -94.911587 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -17.922 flat angles C4'-P-C4' energy: -22.561 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -23.985 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: 245 Temperature: 1.200000 Total energy: -268.799065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.799065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.799065 (E_RNA) where: Base-Base interactions energy: -183.050 where: short stacking energy: -83.632 Base-Backbone interact. energy: -0.099 local terms energy: -85.650210 where: bonds (distance) C4'-P energy: -18.266 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -16.956 flat angles P-C4'-P energy: -7.626 tors. eta vs tors. theta energy: -23.829 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -121.325421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.325421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.325421 (E_RNA) where: Base-Base interactions energy: -59.077 where: short stacking energy: -43.127 Base-Backbone interact. energy: -0.360 local terms energy: -61.888786 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -10.839 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -6.616 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: 9 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -122.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.607992 (E_RNA) where: Base-Base interactions energy: -48.855 where: short stacking energy: -48.701 Base-Backbone interact. energy: 2.756 local terms energy: -76.508757 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -17.292 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -17.009 tors. eta vs tors. theta energy: -5.314 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -103.067286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.067286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.067286 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -39.115 Base-Backbone interact. energy: -0.208 local terms energy: -62.863722 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -13.015 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -388.799069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.799069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.799069 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -122.149 Base-Backbone interact. energy: -1.019 local terms energy: -125.060744 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.935 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: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -383.807334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.807334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.807334 (E_RNA) where: Base-Base interactions energy: -255.426 where: short stacking energy: -117.163 Base-Backbone interact. energy: -0.012 local terms energy: -128.368971 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -38.779 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: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -379.626031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.626031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626031 (E_RNA) where: Base-Base interactions energy: -250.541 where: short stacking energy: -115.497 Base-Backbone interact. energy: -1.219 local terms energy: -127.866120 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -370.118155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.118155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.118155 (E_RNA) where: Base-Base interactions energy: -247.037 where: short stacking energy: -108.843 Base-Backbone interact. energy: -1.123 local terms energy: -121.957231 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -22.735 flat angles P-C4'-P energy: -19.452 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -364.269015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.269015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.269015 (E_RNA) where: Base-Base interactions energy: -245.812 where: short stacking energy: -112.601 Base-Backbone interact. energy: -0.340 local terms energy: -118.116663 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -19.355 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -319.788142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.788142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.788142 (E_RNA) where: Base-Base interactions energy: -218.035 where: short stacking energy: -95.304 Base-Backbone interact. energy: -1.075 local terms energy: -100.677951 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -15.204 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -26.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -266.049720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.049720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.049720 (E_RNA) where: Base-Base interactions energy: -178.552 where: short stacking energy: -70.343 Base-Backbone interact. energy: -0.579 local terms energy: -86.918860 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -17.900 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -13.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -136.241502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.241502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.241502 (E_RNA) where: Base-Base interactions energy: -65.142 where: short stacking energy: -50.976 Base-Backbone interact. energy: -0.167 local terms energy: -70.932574 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -14.645 flat angles P-C4'-P energy: -9.730 tors. eta vs tors. theta energy: -9.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -120.080887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.080887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.080887 (E_RNA) where: Base-Base interactions energy: -49.175 where: short stacking energy: -49.035 Base-Backbone interact. energy: -0.542 local terms energy: -70.364256 where: bonds (distance) C4'-P energy: -18.281 bonds (distance) P-C4' energy: -22.282 flat angles C4'-P-C4' energy: -18.141 flat angles P-C4'-P energy: -4.777 tors. eta vs tors. theta energy: -6.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -105.984978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.984978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.984978 (E_RNA) where: Base-Base interactions energy: -28.139 where: short stacking energy: -26.714 Base-Backbone interact. energy: -0.314 local terms energy: -77.531431 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -8.144 tors. eta vs tors. theta energy: -1.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -398.214291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.214291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.214291 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -116.125 Base-Backbone interact. energy: -0.087 local terms energy: -130.095201 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -380.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.039278 (E_RNA) where: Base-Base interactions energy: -252.801 where: short stacking energy: -111.239 Base-Backbone interact. energy: -0.022 local terms energy: -127.215562 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -24.084 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -21.643 tors. eta vs tors. theta energy: -36.556 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: 6 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -375.403955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.403955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.403955 (E_RNA) where: Base-Base interactions energy: -248.821 where: short stacking energy: -113.859 Base-Backbone interact. energy: 2.734 local terms energy: -129.316906 where: bonds (distance) C4'-P energy: -24.937 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -32.352 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: 4, replica: 8 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -368.888319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.888319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.888319 (E_RNA) where: Base-Base interactions energy: -252.044 where: short stacking energy: -112.125 Base-Backbone interact. energy: 1.117 local terms energy: -117.961061 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -36.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -359.180026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.180026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.180026 (E_RNA) where: Base-Base interactions energy: -241.689 where: short stacking energy: -111.441 Base-Backbone interact. energy: -0.006 local terms energy: -117.485285 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -21.482 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -308.718518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.718518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.718518 (E_RNA) where: Base-Base interactions energy: -219.069 where: short stacking energy: -83.253 Base-Backbone interact. energy: 0.624 local terms energy: -90.273072 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -20.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -234.198808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.198808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.198808 (E_RNA) where: Base-Base interactions energy: -147.591 where: short stacking energy: -69.972 Base-Backbone interact. energy: -0.231 local terms energy: -86.376414 where: bonds (distance) C4'-P energy: -14.923 bonds (distance) P-C4' energy: -18.402 flat angles C4'-P-C4' energy: -16.610 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -19.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -131.840667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.840667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.840667 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -41.592 Base-Backbone interact. energy: -0.272 local terms energy: -79.774123 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.039 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -0.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -108.551798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.551798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.551798 (E_RNA) where: Base-Base interactions energy: -43.584 where: short stacking energy: -37.560 Base-Backbone interact. energy: 0.296 local terms energy: -65.264308 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -17.000 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -10.793 tors. eta vs tors. theta energy: -2.185 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: 247 Temperature: 1.350000 Total energy: -99.287344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.287344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.287344 (E_RNA) where: Base-Base interactions energy: -34.842 where: short stacking energy: -34.842 Base-Backbone interact. energy: -0.247 local terms energy: -64.198408 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -9.988 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 1.778 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: 248 Temperature: 0.900000 Total energy: -390.966717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.966717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.966717 (E_RNA) where: Base-Base interactions energy: -265.890 where: short stacking energy: -126.705 Base-Backbone interact. energy: -0.014 local terms energy: -125.062983 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -40.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -383.561852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.561852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.561852 (E_RNA) where: Base-Base interactions energy: -273.746 where: short stacking energy: -128.015 Base-Backbone interact. energy: -0.086 local terms energy: -109.729856 where: bonds (distance) C4'-P energy: -14.817 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -15.014 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: 3, replica: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -377.230344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.230344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.230344 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -112.636 Base-Backbone interact. energy: -0.126 local terms energy: -116.186788 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.078 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: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -368.582073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.582073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.582073 (E_RNA) where: Base-Base interactions energy: -247.812 where: short stacking energy: -114.069 Base-Backbone interact. energy: 0.150 local terms energy: -120.919815 where: bonds (distance) C4'-P energy: -13.769 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -26.522 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -361.768883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.768883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.768883 (E_RNA) where: Base-Base interactions energy: -240.699 where: short stacking energy: -101.386 Base-Backbone interact. energy: -0.083 local terms energy: -120.987316 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -20.974 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: 3 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -341.279466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.279466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.279466 (E_RNA) where: Base-Base interactions energy: -229.100 where: short stacking energy: -94.984 Base-Backbone interact. energy: -0.068 local terms energy: -112.112380 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -14.584 tors. eta vs tors. theta energy: -27.117 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: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -243.192130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.192130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.192130 (E_RNA) where: Base-Base interactions energy: -150.514 where: short stacking energy: -65.240 Base-Backbone interact. energy: 0.031 local terms energy: -92.709903 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -20.336 flat angles P-C4'-P energy: -11.968 tors. eta vs tors. theta energy: -14.585 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: 8, replica: 9 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -118.796403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.796403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.796403 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -28.837 Base-Backbone interact. energy: -0.841 local terms energy: -81.322363 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -19.129 flat angles C4'-P-C4' energy: -19.459 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -5.001 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: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -117.112770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.112770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.112770 (E_RNA) where: Base-Base interactions energy: -42.919 where: short stacking energy: -37.999 Base-Backbone interact. energy: 1.734 local terms energy: -75.927643 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -18.115 flat angles P-C4'-P energy: -15.763 tors. eta vs tors. theta energy: -3.662 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: 248 Temperature: 1.350000 Total energy: -97.801352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.801352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.801352 (E_RNA) where: Base-Base interactions energy: -27.938 where: short stacking energy: -26.460 Base-Backbone interact. energy: -0.484 local terms energy: -69.379177 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -19.536 flat angles P-C4'-P energy: -11.946 tors. eta vs tors. theta energy: -0.131 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: 249 Temperature: 0.900000 Total energy: -394.740530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.740530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.740530 (E_RNA) where: Base-Base interactions energy: -265.805 where: short stacking energy: -126.160 Base-Backbone interact. energy: -0.796 local terms energy: -128.139269 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -37.768 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: 10 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -394.750863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.750863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.750863 (E_RNA) where: Base-Base interactions energy: -270.870 where: short stacking energy: -119.877 Base-Backbone interact. energy: -0.793 local terms energy: -123.088165 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -21.343 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -18.913 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: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -378.214487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.214487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214487 (E_RNA) where: Base-Base interactions energy: -266.488 where: short stacking energy: -119.069 Base-Backbone interact. energy: -0.588 local terms energy: -111.138778 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -15.220 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -373.890347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.890347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.890347 (E_RNA) where: Base-Base interactions energy: -251.101 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.355 local terms energy: -122.433681 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -25.877 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -35.817 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: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -364.778284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.778284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.778284 (E_RNA) where: Base-Base interactions energy: -248.542 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.002 local terms energy: -116.233483 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -33.390 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: 3 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -324.242258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.242258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.242258 (E_RNA) where: Base-Base interactions energy: -215.851 where: short stacking energy: -89.591 Base-Backbone interact. energy: -0.271 local terms energy: -108.119970 where: bonds (distance) C4'-P energy: -15.337 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -25.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -274.046107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.046107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.046107 (E_RNA) where: Base-Base interactions energy: -178.013 where: short stacking energy: -73.364 Base-Backbone interact. energy: 0.128 local terms energy: -96.160348 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -10.997 tors. eta vs tors. theta energy: -20.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -128.361624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.361624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.361624 (E_RNA) where: Base-Base interactions energy: -48.549 where: short stacking energy: -42.458 Base-Backbone interact. energy: -0.393 local terms energy: -79.420097 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -14.911 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -7.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -133.164123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.164123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.164123 (E_RNA) where: Base-Base interactions energy: -57.967 where: short stacking energy: -44.839 Base-Backbone interact. energy: 0.116 local terms energy: -75.313011 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -14.534 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -4.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -111.452521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.452521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.452521 (E_RNA) where: Base-Base interactions energy: -40.554 where: short stacking energy: -30.882 Base-Backbone interact. energy: 0.462 local terms energy: -71.360293 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -10.718 tors. eta vs tors. theta energy: 1.751 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: 250 Temperature: 0.900000 Total energy: -396.255066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.255066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.255066 (E_RNA) where: Base-Base interactions energy: -265.350 where: short stacking energy: -116.826 Base-Backbone interact. energy: -0.176 local terms energy: -130.729083 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -23.028 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -383.832829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.832829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.832829 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.605 local terms energy: -123.689663 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.074 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -21.578 tors. eta vs tors. theta energy: -34.385 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: 8 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -376.510571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.510571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.510571 (E_RNA) where: Base-Base interactions energy: -246.836 where: short stacking energy: -115.817 Base-Backbone interact. energy: -0.856 local terms energy: -128.818928 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -38.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -374.747482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.747482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.747482 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -107.087 Base-Backbone interact. energy: -0.080 local terms energy: -119.234273 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -31.937 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: 3 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -337.290862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.290862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.290862 (E_RNA) where: Base-Base interactions energy: -227.676 where: short stacking energy: -94.898 Base-Backbone interact. energy: -0.269 local terms energy: -109.345641 where: bonds (distance) C4'-P energy: -20.526 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -29.321 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: 2 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -345.876744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.876744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.876744 (E_RNA) where: Base-Base interactions energy: -244.390 where: short stacking energy: -107.158 Base-Backbone interact. energy: -0.373 local terms energy: -101.113888 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -19.991 flat angles C4'-P-C4' energy: -20.765 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: -29.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -272.819747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.819747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.819747 (E_RNA) where: Base-Base interactions energy: -185.267 where: short stacking energy: -74.888 Base-Backbone interact. energy: 0.662 local terms energy: -88.214559 where: bonds (distance) C4'-P energy: -14.854 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -23.650 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -123.011921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.011921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.011921 (E_RNA) where: Base-Base interactions energy: -59.554 where: short stacking energy: -51.720 Base-Backbone interact. energy: -0.076 local terms energy: -63.381556 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -14.138 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: 0.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -113.089494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.089494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.089494 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -33.619 Base-Backbone interact. energy: -0.762 local terms energy: -64.924233 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -15.571 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -4.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -115.821060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.821060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.821060 (E_RNA) where: Base-Base interactions energy: -44.458 where: short stacking energy: -39.096 Base-Backbone interact. energy: -0.084 local terms energy: -71.278958 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -5.047 tors. eta vs tors. theta energy: -2.525 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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -390.563702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.563702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.563702 (E_RNA) where: Base-Base interactions energy: -262.936 where: short stacking energy: -122.255 Base-Backbone interact. energy: -0.213 local terms energy: -127.414661 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -19.322 tors. eta vs tors. theta energy: -38.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -382.956581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.956581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.956581 (E_RNA) where: Base-Base interactions energy: -252.640 where: short stacking energy: -115.056 Base-Backbone interact. energy: -0.098 local terms energy: -130.218349 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -24.472 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -35.546 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -383.326534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.326534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326534 (E_RNA) where: Base-Base interactions energy: -257.153 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.305 local terms energy: -125.868476 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -36.479 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: 6 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -374.030592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.030592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.030592 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.048 local terms energy: -112.857226 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -24.414 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -35.151 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: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -329.063193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.063193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.063193 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -90.301 Base-Backbone interact. energy: -0.104 local terms energy: -96.745163 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -25.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -361.695829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.695829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.695829 (E_RNA) where: Base-Base interactions energy: -242.974 where: short stacking energy: -104.830 Base-Backbone interact. energy: -0.113 local terms energy: -118.608954 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -25.663 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.316 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -285.925326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.925326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.925326 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -83.288 Base-Backbone interact. energy: 0.780 local terms energy: -97.043868 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -14.614 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -20.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -113.064217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064217 (E_RNA) where: Base-Base interactions energy: -39.017 where: short stacking energy: -30.740 Base-Backbone interact. energy: -0.315 local terms energy: -73.731701 where: bonds (distance) C4'-P energy: -19.245 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -16.270 flat angles P-C4'-P energy: -12.925 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.503524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.503524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.503524 (E_RNA) where: Base-Base interactions energy: -42.363 where: short stacking energy: -42.363 Base-Backbone interact. energy: -0.177 local terms energy: -69.963493 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -5.498 tors. eta vs tors. theta energy: -1.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -117.405586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.405586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.405586 (E_RNA) where: Base-Base interactions energy: -52.440 where: short stacking energy: -48.588 Base-Backbone interact. energy: -0.107 local terms energy: -64.859055 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -12.584 flat angles P-C4'-P energy: -6.911 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -398.135288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.135288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.135288 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -115.988 Base-Backbone interact. energy: -0.241 local terms energy: -131.545835 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -372.218674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.218674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.218674 (E_RNA) where: Base-Base interactions energy: -250.118 where: short stacking energy: -114.659 Base-Backbone interact. energy: -0.045 local terms energy: -122.055968 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -19.279 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -34.723 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -380.945831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.945831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.945831 (E_RNA) where: Base-Base interactions energy: -256.242 where: short stacking energy: -117.078 Base-Backbone interact. energy: -0.613 local terms energy: -124.090938 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -38.696 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -376.725322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.725322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.725322 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -116.199 Base-Backbone interact. energy: -1.663 local terms energy: -127.567909 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.428 flat angles C4'-P-C4' energy: -27.281 flat angles P-C4'-P energy: -20.412 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: 5, replica: 2 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -369.391734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.391734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.391734 (E_RNA) where: Base-Base interactions energy: -257.170 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.002 local terms energy: -112.219414 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.727 tors. eta vs tors. theta energy: -33.974 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: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -324.354182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.354182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.354182 (E_RNA) where: Base-Base interactions energy: -216.939 where: short stacking energy: -81.853 Base-Backbone interact. energy: -0.358 local terms energy: -107.057698 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -20.823 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -27.114 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: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -286.270866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.270866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.270866 (E_RNA) where: Base-Base interactions energy: -182.525 where: short stacking energy: -80.121 Base-Backbone interact. energy: 0.339 local terms energy: -104.084579 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -130.815001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.815001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.815001 (E_RNA) where: Base-Base interactions energy: -54.452 where: short stacking energy: -50.458 Base-Backbone interact. energy: 0.529 local terms energy: -76.892471 where: bonds (distance) C4'-P energy: -9.393 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -12.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -116.666918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.666918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.666918 (E_RNA) where: Base-Base interactions energy: -46.946 where: short stacking energy: -42.566 Base-Backbone interact. energy: -0.791 local terms energy: -68.929882 where: bonds (distance) C4'-P energy: -24.263 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -11.117 flat angles P-C4'-P energy: -8.979 tors. eta vs tors. theta energy: -4.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -116.252616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.252616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.252616 (E_RNA) where: Base-Base interactions energy: -56.201 where: short stacking energy: -53.966 Base-Backbone interact. energy: 0.138 local terms energy: -60.188756 where: bonds (distance) C4'-P energy: -5.406 bonds (distance) P-C4' energy: -19.174 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -6.526 tors. eta vs tors. theta energy: -9.664 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: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -398.963069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.963069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.963069 (E_RNA) where: Base-Base interactions energy: -271.303 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.517 local terms energy: -127.143058 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -375.241445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.241445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.241445 (E_RNA) where: Base-Base interactions energy: -254.792 where: short stacking energy: -117.402 Base-Backbone interact. energy: -0.001 local terms energy: -120.448282 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -20.552 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -35.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -371.521579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.521579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.521579 (E_RNA) where: Base-Base interactions energy: -249.759 where: short stacking energy: -110.659 Base-Backbone interact. energy: -0.105 local terms energy: -121.657520 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -28.751 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: 2 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -366.583976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.583976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.583976 (E_RNA) where: Base-Base interactions energy: -246.163 where: short stacking energy: -111.275 Base-Backbone interact. energy: -0.624 local terms energy: -119.797440 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -22.789 flat angles C4'-P-C4' energy: -24.790 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -353.178539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.178539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.178539 (E_RNA) where: Base-Base interactions energy: -237.696 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.094 local terms energy: -115.387993 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -274.670349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.670349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.670349 (E_RNA) where: Base-Base interactions energy: -189.352 where: short stacking energy: -80.764 Base-Backbone interact. energy: -0.144 local terms energy: -85.173498 where: bonds (distance) C4'-P energy: -19.450 bonds (distance) P-C4' energy: -15.058 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -12.312 tors. eta vs tors. theta energy: -21.654 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: 3 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -300.979886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.979886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.979886 (E_RNA) where: Base-Base interactions energy: -216.984 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.030 local terms energy: -83.965792 where: bonds (distance) C4'-P energy: -9.170 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -9.343 tors. eta vs tors. theta energy: -24.629 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: 8, replica: 4 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -116.840396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.840396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.840396 (E_RNA) where: Base-Base interactions energy: -33.811 where: short stacking energy: -31.000 Base-Backbone interact. energy: -0.230 local terms energy: -82.799696 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -1.553 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: 9 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -109.869059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.869059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.869059 (E_RNA) where: Base-Base interactions energy: -40.724 where: short stacking energy: -25.258 Base-Backbone interact. energy: -0.366 local terms energy: -68.779072 where: bonds (distance) C4'-P energy: -19.850 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -1.825 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -116.039278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.039278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.039278 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -33.942 Base-Backbone interact. energy: -0.690 local terms energy: -77.709915 where: bonds (distance) C4'-P energy: -16.657 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -19.158 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -397.027690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.027690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.027690 (E_RNA) where: Base-Base interactions energy: -270.845 where: short stacking energy: -119.900 Base-Backbone interact. energy: -1.695 local terms energy: -124.488152 where: bonds (distance) C4'-P energy: -25.166 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -16.297 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: 6 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -393.741723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.741723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.741723 (E_RNA) where: Base-Base interactions energy: -271.107 where: short stacking energy: -121.058 Base-Backbone interact. energy: -0.101 local terms energy: -122.533784 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -18.838 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -36.974 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: 2 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -375.617689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.617689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.617689 (E_RNA) where: Base-Base interactions energy: -253.011 where: short stacking energy: -112.827 Base-Backbone interact. energy: -0.654 local terms energy: -121.952331 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -381.789095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.789095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.789095 (E_RNA) where: Base-Base interactions energy: -259.140 where: short stacking energy: -111.885 Base-Backbone interact. energy: 0.614 local terms energy: -123.263337 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -16.554 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -367.626256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.626256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.626256 (E_RNA) where: Base-Base interactions energy: -253.897 where: short stacking energy: -111.072 Base-Backbone interact. energy: -0.081 local terms energy: -113.648522 where: bonds (distance) C4'-P energy: -15.030 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -20.246 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -39.355 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: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -279.993502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.993502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.993502 (E_RNA) where: Base-Base interactions energy: -175.880 where: short stacking energy: -75.977 Base-Backbone interact. energy: -2.014 local terms energy: -102.099784 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -20.758 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -301.296130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.296130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.296130 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -91.409 Base-Backbone interact. energy: -0.019 local terms energy: -88.368041 where: bonds (distance) C4'-P energy: -12.476 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.302 tors. eta vs tors. theta energy: -25.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -123.956977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.956977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.956977 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -50.614 Base-Backbone interact. energy: -0.257 local terms energy: -69.801058 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -16.398 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -108.216571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.216571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.216571 (E_RNA) where: Base-Base interactions energy: -35.795 where: short stacking energy: -35.795 Base-Backbone interact. energy: -0.098 local terms energy: -72.323073 where: bonds (distance) C4'-P energy: -17.854 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -20.570 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -1.450 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -116.950413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.950413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.950413 (E_RNA) where: Base-Base interactions energy: -44.589 where: short stacking energy: -41.181 Base-Backbone interact. energy: 0.331 local terms energy: -72.692197 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -21.103 flat angles P-C4'-P energy: -4.457 tors. eta vs tors. theta energy: -2.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -391.561860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561860 (E_RNA) where: Base-Base interactions energy: -270.253 where: short stacking energy: -115.966 Base-Backbone interact. energy: -0.905 local terms energy: -120.404224 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -34.168 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: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -379.130821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.130821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.130821 (E_RNA) where: Base-Base interactions energy: -252.369 where: short stacking energy: -113.931 Base-Backbone interact. energy: -0.102 local terms energy: -126.660300 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -33.269 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: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -364.657755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.657755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.657755 (E_RNA) where: Base-Base interactions energy: -249.641 where: short stacking energy: -115.517 Base-Backbone interact. energy: -0.189 local terms energy: -114.827800 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -31.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -376.392865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.392865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.392865 (E_RNA) where: Base-Base interactions energy: -257.812 where: short stacking energy: -122.601 Base-Backbone interact. energy: -0.015 local terms energy: -118.565103 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -22.490 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -34.366 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: 8 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -324.210397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.210397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.210397 (E_RNA) where: Base-Base interactions energy: -213.984 where: short stacking energy: -79.322 Base-Backbone interact. energy: -0.132 local terms energy: -110.094227 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.304 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -24.661 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: 255 Temperature: 1.150000 Total energy: -322.634188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.634188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.634188 (E_RNA) where: Base-Base interactions energy: -221.184 where: short stacking energy: -88.163 Base-Backbone interact. energy: 1.282 local terms energy: -102.732719 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -21.757 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -22.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -262.494252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.494252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.494252 (E_RNA) where: Base-Base interactions energy: -176.274 where: short stacking energy: -58.280 Base-Backbone interact. energy: -0.503 local terms energy: -85.717236 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -15.135 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -17.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -126.148212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.148212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.148212 (E_RNA) where: Base-Base interactions energy: -53.851 where: short stacking energy: -51.934 Base-Backbone interact. energy: -0.246 local terms energy: -72.051424 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -15.809 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -11.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -122.380678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.380678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.380678 (E_RNA) where: Base-Base interactions energy: -67.069 where: short stacking energy: -43.109 Base-Backbone interact. energy: -0.883 local terms energy: -54.429159 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -16.936 flat angles P-C4'-P energy: 4.740 tors. eta vs tors. theta energy: -6.573 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: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -102.787180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.787180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.787180 (E_RNA) where: Base-Base interactions energy: -43.354 where: short stacking energy: -24.983 Base-Backbone interact. energy: -1.178 local terms energy: -58.254636 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -16.124 flat angles P-C4'-P energy: -8.167 tors. eta vs tors. theta energy: 8.389 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: 10 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -398.579732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.579732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.579732 (E_RNA) where: Base-Base interactions energy: -271.015 where: short stacking energy: -127.294 Base-Backbone interact. energy: -0.000 local terms energy: -127.564864 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -394.486125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.486125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.486125 (E_RNA) where: Base-Base interactions energy: -275.068 where: short stacking energy: -118.792 Base-Backbone interact. energy: -0.022 local terms energy: -119.396294 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -25.196 flat angles P-C4'-P energy: -14.457 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -387.943368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.943368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.943368 (E_RNA) where: Base-Base interactions energy: -260.351 where: short stacking energy: -111.597 Base-Backbone interact. energy: -0.234 local terms energy: -127.358779 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -38.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -369.685821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.685821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.685821 (E_RNA) where: Base-Base interactions energy: -247.379 where: short stacking energy: -109.699 Base-Backbone interact. energy: -0.130 local terms energy: -122.176727 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -16.999 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: 5, replica: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -355.184051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.184051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.184051 (E_RNA) where: Base-Base interactions energy: -244.563 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.040 local terms energy: -110.581205 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -9.329 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: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -315.373648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.373648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.373648 (E_RNA) where: Base-Base interactions energy: -211.777 where: short stacking energy: -91.252 Base-Backbone interact. energy: -0.204 local terms energy: -103.392838 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -29.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -265.852604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.852604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.852604 (E_RNA) where: Base-Base interactions energy: -170.074 where: short stacking energy: -74.735 Base-Backbone interact. energy: -0.170 local terms energy: -95.608882 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -12.156 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: 8, replica: 4 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -121.962969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.962969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.962969 (E_RNA) where: Base-Base interactions energy: -48.529 where: short stacking energy: -44.495 Base-Backbone interact. energy: -0.234 local terms energy: -73.199986 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -16.662 flat angles C4'-P-C4' energy: -17.763 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -2.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -120.562276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.562276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.562276 (E_RNA) where: Base-Base interactions energy: -48.873 where: short stacking energy: -47.722 Base-Backbone interact. energy: -0.209 local terms energy: -71.481086 where: bonds (distance) C4'-P energy: -19.503 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -17.456 flat angles P-C4'-P energy: -8.849 tors. eta vs tors. theta energy: -5.314 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: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -99.731310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.731310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.731310 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -31.407 Base-Backbone interact. energy: -1.809 local terms energy: -59.823839 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -14.686 flat angles P-C4'-P energy: -6.452 tors. eta vs tors. theta energy: 2.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -385.705211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.705211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.705211 (E_RNA) where: Base-Base interactions energy: -262.474 where: short stacking energy: -114.951 Base-Backbone interact. energy: -0.563 local terms energy: -122.668837 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -16.906 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: 2 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -390.895797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.895797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.895797 (E_RNA) where: Base-Base interactions energy: -269.566 where: short stacking energy: -117.647 Base-Backbone interact. energy: -0.413 local terms energy: -120.917212 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -24.836 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -38.133 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: 7 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -374.576221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.576221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.576221 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.395 local terms energy: -122.246029 where: bonds (distance) C4'-P energy: -18.160 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -18.583 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: 4, replica: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -370.144957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.144957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.144957 (E_RNA) where: Base-Base interactions energy: -267.308 where: short stacking energy: -113.028 Base-Backbone interact. energy: -0.237 local terms energy: -102.599881 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -10.524 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -356.781145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.781145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.781145 (E_RNA) where: Base-Base interactions energy: -238.555 where: short stacking energy: -106.623 Base-Backbone interact. energy: -0.013 local terms energy: -118.213081 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -26.125 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -316.405114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.405114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.405114 (E_RNA) where: Base-Base interactions energy: -219.678 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.146 local terms energy: -96.581093 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -12.373 tors. eta vs tors. theta energy: -26.295 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: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -258.914809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.914809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.914809 (E_RNA) where: Base-Base interactions energy: -177.408 where: short stacking energy: -69.845 Base-Backbone interact. energy: -0.218 local terms energy: -81.288455 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -11.821 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -15.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -121.293790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.293790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.293790 (E_RNA) where: Base-Base interactions energy: -51.660 where: short stacking energy: -43.794 Base-Backbone interact. energy: -0.180 local terms energy: -69.453051 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -10.077 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -12.537 tors. eta vs tors. theta energy: -13.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -118.031658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.031658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.031658 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -44.884 Base-Backbone interact. energy: -0.357 local terms energy: -72.790666 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -12.789 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -12.445 tors. eta vs tors. theta energy: -7.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -114.779816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779816 (E_RNA) where: Base-Base interactions energy: -52.181 where: short stacking energy: -48.832 Base-Backbone interact. energy: -0.198 local terms energy: -62.400617 where: bonds (distance) C4'-P energy: -18.367 bonds (distance) P-C4' energy: -17.242 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -4.637 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: 10 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -384.912465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.912465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.912465 (E_RNA) where: Base-Base interactions energy: -257.276 where: short stacking energy: -114.614 Base-Backbone interact. energy: -0.102 local terms energy: -127.534542 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -39.185 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: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -381.170099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.170099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.170099 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -119.475 Base-Backbone interact. energy: -0.003 local terms energy: -124.663479 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -381.750996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.750996 (E_RNA) where: Base-Base interactions energy: -260.754 where: short stacking energy: -114.594 Base-Backbone interact. energy: -0.003 local terms energy: -120.994894 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -31.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -360.826225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.826225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.826225 (E_RNA) where: Base-Base interactions energy: -239.546 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.005 local terms energy: -121.275407 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -370.671356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.671356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.671356 (E_RNA) where: Base-Base interactions energy: -253.063 where: short stacking energy: -118.988 Base-Backbone interact. energy: -0.046 local terms energy: -117.562584 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -19.037 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: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -324.746602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.746602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.746602 (E_RNA) where: Base-Base interactions energy: -227.204 where: short stacking energy: -94.251 Base-Backbone interact. energy: -0.658 local terms energy: -96.885009 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -9.277 flat angles C4'-P-C4' energy: -21.293 flat angles P-C4'-P energy: -13.361 tors. eta vs tors. theta energy: -33.605 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: 7, replica: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -271.664742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.664742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.664742 (E_RNA) where: Base-Base interactions energy: -180.234 where: short stacking energy: -78.620 Base-Backbone interact. energy: -0.558 local terms energy: -90.873068 where: bonds (distance) C4'-P energy: -7.774 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -24.605 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: 258 Temperature: 1.250000 Total energy: -130.020370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.020370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.020370 (E_RNA) where: Base-Base interactions energy: -55.259 where: short stacking energy: -36.841 Base-Backbone interact. energy: -0.348 local terms energy: -74.413772 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.803 tors. eta vs tors. theta energy: -4.550 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: 258 Temperature: 1.300000 Total energy: -125.841344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.841344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.841344 (E_RNA) where: Base-Base interactions energy: -55.708 where: short stacking energy: -37.446 Base-Backbone interact. energy: -0.090 local terms energy: -70.043493 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: 0.557 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: 10, replica: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -125.818830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.818830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.818830 (E_RNA) where: Base-Base interactions energy: -45.620 where: short stacking energy: -40.083 Base-Backbone interact. energy: 0.377 local terms energy: -80.575840 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -14.463 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -4.771 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: 259 Temperature: 0.900000 Total energy: -400.491360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.491360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.491360 (E_RNA) where: Base-Base interactions energy: -270.331 where: short stacking energy: -121.188 Base-Backbone interact. energy: -0.014 local terms energy: -130.145777 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -22.338 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -382.000111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.000111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.000111 (E_RNA) where: Base-Base interactions energy: -252.419 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.840 local terms energy: -128.741707 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -35.047 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -377.887314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.887314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.887314 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -108.454 Base-Backbone interact. energy: -0.001 local terms energy: -122.883538 where: bonds (distance) C4'-P energy: -14.600 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -37.818 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: 6 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -367.412749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.412749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.412749 (E_RNA) where: Base-Base interactions energy: -248.019 where: short stacking energy: -111.062 Base-Backbone interact. energy: -0.634 local terms energy: -118.760064 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -22.961 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -32.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -366.327661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.327661 (E_RNA) where: Base-Base interactions energy: -243.200 where: short stacking energy: -105.752 Base-Backbone interact. energy: -0.014 local terms energy: -123.113334 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -20.082 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: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -329.165614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.165614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.165614 (E_RNA) where: Base-Base interactions energy: -235.415 where: short stacking energy: -98.412 Base-Backbone interact. energy: -0.033 local terms energy: -93.717323 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -17.912 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -21.451 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: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -270.456096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.456096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.456096 (E_RNA) where: Base-Base interactions energy: -185.711 where: short stacking energy: -75.495 Base-Backbone interact. energy: -0.228 local terms energy: -84.516978 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -13.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -119.624883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.624883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.624883 (E_RNA) where: Base-Base interactions energy: -52.936 where: short stacking energy: -38.681 Base-Backbone interact. energy: 1.470 local terms energy: -68.159790 where: bonds (distance) C4'-P energy: -14.408 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -6.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -115.395098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395098 (E_RNA) where: Base-Base interactions energy: -43.962 where: short stacking energy: -39.927 Base-Backbone interact. energy: -0.074 local terms energy: -71.359239 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -11.356 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: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -104.872686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.872686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.872686 (E_RNA) where: Base-Base interactions energy: -41.609 where: short stacking energy: -20.834 Base-Backbone interact. energy: -0.658 local terms energy: -62.606262 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -4.668 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: 2.122 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: 260 Temperature: 0.900000 Total energy: -389.780971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.780971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.780971 (E_RNA) where: Base-Base interactions energy: -269.585 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.002 local terms energy: -120.194254 where: bonds (distance) C4'-P energy: -17.064 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -36.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -390.087768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.087768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.087768 (E_RNA) where: Base-Base interactions energy: -271.697 where: short stacking energy: -117.157 Base-Backbone interact. energy: 0.713 local terms energy: -119.103761 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -34.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -376.716438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.716438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.716438 (E_RNA) where: Base-Base interactions energy: -257.731 where: short stacking energy: -111.939 Base-Backbone interact. energy: -0.001 local terms energy: -118.984495 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -374.099672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.099672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.099672 (E_RNA) where: Base-Base interactions energy: -246.381 where: short stacking energy: -112.338 Base-Backbone interact. energy: -0.796 local terms energy: -126.922446 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -34.327 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -340.685531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.685531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.685531 (E_RNA) where: Base-Base interactions energy: -238.958 where: short stacking energy: -95.142 Base-Backbone interact. energy: -0.299 local terms energy: -101.427863 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -25.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -347.181612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.181612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.181612 (E_RNA) where: Base-Base interactions energy: -236.449 where: short stacking energy: -106.080 Base-Backbone interact. energy: -0.095 local terms energy: -110.636952 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -30.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -290.316301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.316301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.316301 (E_RNA) where: Base-Base interactions energy: -195.964 where: short stacking energy: -74.235 Base-Backbone interact. energy: -0.110 local terms energy: -94.241978 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -10.529 tors. eta vs tors. theta energy: -19.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -156.923075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.923075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.923075 (E_RNA) where: Base-Base interactions energy: -81.618 where: short stacking energy: -50.832 Base-Backbone interact. energy: -0.290 local terms energy: -75.015480 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -17.124 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -7.194 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: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -109.672412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.672412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.672412 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -39.936 Base-Backbone interact. energy: -0.677 local terms energy: -63.982850 where: bonds (distance) C4'-P energy: -14.382 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -0.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -105.568917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.568917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.568917 (E_RNA) where: Base-Base interactions energy: -32.007 where: short stacking energy: -29.695 Base-Backbone interact. energy: -0.256 local terms energy: -73.305306 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.217 flat angles C4'-P-C4' energy: -23.019 flat angles P-C4'-P energy: -7.020 tors. eta vs tors. theta energy: -1.406 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -392.756155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.756155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.756155 (E_RNA) where: Base-Base interactions energy: -272.688 where: short stacking energy: -117.379 Base-Backbone interact. energy: -0.001 local terms energy: -120.067419 where: bonds (distance) C4'-P energy: -19.251 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -15.924 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -392.063165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.063165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.063165 (E_RNA) where: Base-Base interactions energy: -263.014 where: short stacking energy: -123.598 Base-Backbone interact. energy: -0.009 local terms energy: -129.040645 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -39.470 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: 261 Temperature: 1.000000 Total energy: -377.962217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.962217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.962217 (E_RNA) where: Base-Base interactions energy: -260.511 where: short stacking energy: -116.191 Base-Backbone interact. energy: -0.168 local terms energy: -117.282961 where: bonds (distance) C4'-P energy: -18.027 bonds (distance) P-C4' energy: -19.229 flat angles C4'-P-C4' energy: -24.440 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -35.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -373.249737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249737 (E_RNA) where: Base-Base interactions energy: -247.068 where: short stacking energy: -113.175 Base-Backbone interact. energy: -0.621 local terms energy: -125.560683 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -35.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -327.025307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.025307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.025307 (E_RNA) where: Base-Base interactions energy: -210.428 where: short stacking energy: -92.181 Base-Backbone interact. energy: -0.529 local terms energy: -116.069131 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -359.404146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.404146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.404146 (E_RNA) where: Base-Base interactions energy: -244.887 where: short stacking energy: -108.356 Base-Backbone interact. energy: -0.062 local terms energy: -114.455412 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -304.327070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.327070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.327070 (E_RNA) where: Base-Base interactions energy: -207.148 where: short stacking energy: -84.519 Base-Backbone interact. energy: -2.148 local terms energy: -95.030317 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -11.319 tors. eta vs tors. theta energy: -25.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -135.287168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.287168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.287168 (E_RNA) where: Base-Base interactions energy: -74.350 where: short stacking energy: -43.133 Base-Backbone interact. energy: -0.193 local terms energy: -60.744492 where: bonds (distance) C4'-P energy: -15.486 bonds (distance) P-C4' energy: -18.675 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -107.407185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.407185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.407185 (E_RNA) where: Base-Base interactions energy: -40.267 where: short stacking energy: -35.611 Base-Backbone interact. energy: -0.566 local terms energy: -66.574090 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -11.304 flat angles P-C4'-P energy: -10.243 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: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -120.834325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.834325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.834325 (E_RNA) where: Base-Base interactions energy: -47.492 where: short stacking energy: -33.591 Base-Backbone interact. energy: -0.133 local terms energy: -73.209578 where: bonds (distance) C4'-P energy: -11.390 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -5.212 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: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -378.089749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.089749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.089749 (E_RNA) where: Base-Base interactions energy: -259.107 where: short stacking energy: -116.519 Base-Backbone interact. energy: 1.056 local terms energy: -120.038735 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -21.599 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -18.692 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: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -396.574702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.574702 (E_RNA) where: Base-Base interactions energy: -271.625 where: short stacking energy: -118.157 Base-Backbone interact. energy: -0.008 local terms energy: -124.941646 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.601 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: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -373.872351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.872351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.872351 (E_RNA) where: Base-Base interactions energy: -250.224 where: short stacking energy: -110.989 Base-Backbone interact. energy: 0.090 local terms energy: -123.737478 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -32.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -368.224863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.224863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.224863 (E_RNA) where: Base-Base interactions energy: -254.798 where: short stacking energy: -114.157 Base-Backbone interact. energy: -0.291 local terms energy: -113.135397 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -34.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -356.223686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.223686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.223686 (E_RNA) where: Base-Base interactions energy: -248.002 where: short stacking energy: -109.128 Base-Backbone interact. energy: -0.122 local terms energy: -108.099029 where: bonds (distance) C4'-P energy: -13.852 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -15.224 tors. eta vs tors. theta energy: -33.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -316.971219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.971219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.971219 (E_RNA) where: Base-Base interactions energy: -216.983 where: short stacking energy: -84.991 Base-Backbone interact. energy: -0.049 local terms energy: -99.939751 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -13.073 tors. eta vs tors. theta energy: -23.677 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: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -286.607397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.607397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.607397 (E_RNA) where: Base-Base interactions energy: -200.495 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.552 local terms energy: -85.561311 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -14.700 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -17.086 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: 262 Temperature: 1.250000 Total energy: -119.395488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.395488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.395488 (E_RNA) where: Base-Base interactions energy: -54.147 where: short stacking energy: -35.671 Base-Backbone interact. energy: -0.087 local terms energy: -65.162110 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -10.313 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -1.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -120.686010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.686010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.686010 (E_RNA) where: Base-Base interactions energy: -44.591 where: short stacking energy: -41.085 Base-Backbone interact. energy: -0.233 local terms energy: -75.861955 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -10.481 tors. eta vs tors. theta energy: -7.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -110.889132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.889132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.889132 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -36.027 Base-Backbone interact. energy: -0.515 local terms energy: -74.346757 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -21.933 flat angles C4'-P-C4' energy: -21.075 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: 7.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -387.835355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835355 (E_RNA) where: Base-Base interactions energy: -272.576 where: short stacking energy: -120.729 Base-Backbone interact. energy: -0.026 local terms energy: -115.233423 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -34.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -384.952611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.952611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.952611 (E_RNA) where: Base-Base interactions energy: -257.170 where: short stacking energy: -122.822 Base-Backbone interact. energy: -0.129 local terms energy: -127.653697 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -36.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -376.574349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.574349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.574349 (E_RNA) where: Base-Base interactions energy: -258.566 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.832 local terms energy: -117.176630 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -11.872 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: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -370.609078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609078 (E_RNA) where: Base-Base interactions energy: -245.255 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.815 local terms energy: -124.539069 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -367.276013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.276013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.276013 (E_RNA) where: Base-Base interactions energy: -246.599 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.128 local terms energy: -120.549587 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -32.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -308.104741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.104741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.104741 (E_RNA) where: Base-Base interactions energy: -209.935 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.224 local terms energy: -97.946178 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -11.134 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -320.873782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.873782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.873782 (E_RNA) where: Base-Base interactions energy: -217.571 where: short stacking energy: -85.470 Base-Backbone interact. energy: -0.453 local terms energy: -102.849516 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -21.168 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: 9 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -118.085458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.085458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.085458 (E_RNA) where: Base-Base interactions energy: -35.890 where: short stacking energy: -32.274 Base-Backbone interact. energy: -0.210 local terms energy: -81.984963 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -15.847 flat angles P-C4'-P energy: -17.787 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: 9, replica: 4 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -143.221341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.221341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.221341 (E_RNA) where: Base-Base interactions energy: -62.691 where: short stacking energy: -52.846 Base-Backbone interact. energy: 2.373 local terms energy: -82.903339 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -20.846 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -5.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -124.879127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.879127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.879127 (E_RNA) where: Base-Base interactions energy: -56.635 where: short stacking energy: -51.434 Base-Backbone interact. energy: -0.383 local terms energy: -67.860537 where: bonds (distance) C4'-P energy: -14.049 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -16.634 flat angles P-C4'-P energy: -9.668 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: 264 Temperature: 0.900000 Total energy: -383.290730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.290730 (E_RNA) where: Base-Base interactions energy: -260.347 where: short stacking energy: -114.711 Base-Backbone interact. energy: -0.100 local terms energy: -122.844167 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -33.770 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: 2 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -385.450529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.450529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.450529 (E_RNA) where: Base-Base interactions energy: -253.396 where: short stacking energy: -114.987 Base-Backbone interact. energy: -0.430 local terms energy: -131.625328 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.106 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: 264 Temperature: 1.000000 Total energy: -373.359469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.359469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.359469 (E_RNA) where: Base-Base interactions energy: -253.191 where: short stacking energy: -111.510 Base-Backbone interact. energy: 2.167 local terms energy: -122.335371 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -364.174034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.174034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.174034 (E_RNA) where: Base-Base interactions energy: -254.308 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.284 local terms energy: -109.581350 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -15.261 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: 8 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -371.491839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.491839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.491839 (E_RNA) where: Base-Base interactions energy: -245.623 where: short stacking energy: -106.394 Base-Backbone interact. energy: 0.273 local terms energy: -126.142028 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.784 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: 264 Temperature: 1.150000 Total energy: -304.789454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.789454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.789454 (E_RNA) where: Base-Base interactions energy: -200.237 where: short stacking energy: -76.691 Base-Backbone interact. energy: -0.284 local terms energy: -104.268091 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -10.424 tors. eta vs tors. theta energy: -25.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -304.014881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.014881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.014881 (E_RNA) where: Base-Base interactions energy: -212.136 where: short stacking energy: -88.785 Base-Backbone interact. energy: 0.737 local terms energy: -92.615416 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -11.179 tors. eta vs tors. theta energy: -22.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -138.302607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.302607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.302607 (E_RNA) where: Base-Base interactions energy: -51.837 where: short stacking energy: -49.324 Base-Backbone interact. energy: -0.346 local terms energy: -86.119420 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -19.276 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -13.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -138.911587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.911587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.911587 (E_RNA) where: Base-Base interactions energy: -67.089 where: short stacking energy: -65.203 Base-Backbone interact. energy: 0.454 local terms energy: -72.275764 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -12.088 flat angles P-C4'-P energy: -12.291 tors. eta vs tors. theta energy: -7.667 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: 264 Temperature: 1.350000 Total energy: -111.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.572248 (E_RNA) where: Base-Base interactions energy: -47.068 where: short stacking energy: -20.473 Base-Backbone interact. energy: -0.749 local terms energy: -63.755328 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.598 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -5.660 tors. eta vs tors. theta energy: 1.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -397.373490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.373490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.373490 (E_RNA) where: Base-Base interactions energy: -265.033 where: short stacking energy: -120.182 Base-Backbone interact. energy: -0.076 local terms energy: -132.264168 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -23.911 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: 2, replica: 6 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -386.422116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.422116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.422116 (E_RNA) where: Base-Base interactions energy: -262.302 where: short stacking energy: -116.682 Base-Backbone interact. energy: -0.636 local terms energy: -123.484537 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -390.829931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829931 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -114.709 Base-Backbone interact. energy: -0.007 local terms energy: -125.420427 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -16.858 tors. eta vs tors. theta energy: -38.651 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: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -365.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.768876 (E_RNA) where: Base-Base interactions energy: -258.267 where: short stacking energy: -109.057 Base-Backbone interact. energy: -2.680 local terms energy: -104.822169 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -13.706 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -31.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -357.569010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.569010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.569010 (E_RNA) where: Base-Base interactions energy: -244.865 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.680 local terms energy: -112.024401 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -33.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -335.722252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.722252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.722252 (E_RNA) where: Base-Base interactions energy: -235.589 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.261 local terms energy: -99.872088 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -10.477 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: 265 Temperature: 1.200000 Total energy: -302.952490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.952490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.952490 (E_RNA) where: Base-Base interactions energy: -209.580 where: short stacking energy: -95.244 Base-Backbone interact. energy: 1.179 local terms energy: -94.552148 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -26.048 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: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -122.067947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.067947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.067947 (E_RNA) where: Base-Base interactions energy: -51.218 where: short stacking energy: -44.834 Base-Backbone interact. energy: -0.478 local terms energy: -70.372641 where: bonds (distance) C4'-P energy: -14.369 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: 0.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -113.398442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.398442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.398442 (E_RNA) where: Base-Base interactions energy: -33.833 where: short stacking energy: -33.833 Base-Backbone interact. energy: -0.267 local terms energy: -79.298051 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -4.290 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: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -131.806704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.806704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.806704 (E_RNA) where: Base-Base interactions energy: -56.568 where: short stacking energy: -48.289 Base-Backbone interact. energy: -0.153 local terms energy: -75.086021 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -18.178 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.110 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -389.463888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.463888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.463888 (E_RNA) where: Base-Base interactions energy: -261.675 where: short stacking energy: -121.533 Base-Backbone interact. energy: -0.038 local terms energy: -127.751230 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -27.099 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -389.235548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.235548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.235548 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.707 local terms energy: -123.636563 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -22.631 flat angles P-C4'-P energy: -20.488 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -375.222165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.222165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222165 (E_RNA) where: Base-Base interactions energy: -249.173 where: short stacking energy: -119.327 Base-Backbone interact. energy: -0.605 local terms energy: -125.443701 where: bonds (distance) C4'-P energy: -25.962 bonds (distance) P-C4' energy: -19.115 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -37.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -370.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.642424 (E_RNA) where: Base-Base interactions energy: -257.905 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.895 local terms energy: -111.842392 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -372.752613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.752613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.752613 (E_RNA) where: Base-Base interactions energy: -251.156 where: short stacking energy: -111.865 Base-Backbone interact. energy: -0.013 local terms energy: -121.584504 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -33.685 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: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -319.354266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.354266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.354266 (E_RNA) where: Base-Base interactions energy: -212.072 where: short stacking energy: -85.374 Base-Backbone interact. energy: -0.663 local terms energy: -106.619389 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -25.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -316.200099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.200099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.200099 (E_RNA) where: Base-Base interactions energy: -211.639 where: short stacking energy: -84.330 Base-Backbone interact. energy: 1.429 local terms energy: -105.990476 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -119.064957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.064957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.064957 (E_RNA) where: Base-Base interactions energy: -43.108 where: short stacking energy: -30.504 Base-Backbone interact. energy: -0.331 local terms energy: -75.625757 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -20.395 flat angles P-C4'-P energy: -11.371 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -108.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.108354 (E_RNA) where: Base-Base interactions energy: -39.815 where: short stacking energy: -28.222 Base-Backbone interact. energy: 2.241 local terms energy: -70.534932 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -11.522 tors. eta vs tors. theta energy: -5.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -105.144162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.144162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.144162 (E_RNA) where: Base-Base interactions energy: -35.862 where: short stacking energy: -33.696 Base-Backbone interact. energy: 2.727 local terms energy: -72.009202 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -15.442 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -5.834 tors. eta vs tors. theta energy: -5.641 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: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -393.459865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459865 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -125.046 Base-Backbone interact. energy: -0.185 local terms energy: -122.631052 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -16.511 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -386.472206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.472206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.472206 (E_RNA) where: Base-Base interactions energy: -256.049 where: short stacking energy: -104.597 Base-Backbone interact. energy: -0.102 local terms energy: -130.320285 where: bonds (distance) C4'-P energy: -24.739 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -378.551318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.551318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.551318 (E_RNA) where: Base-Base interactions energy: -262.452 where: short stacking energy: -115.443 Base-Backbone interact. energy: -0.224 local terms energy: -115.875886 where: bonds (distance) C4'-P energy: -21.617 bonds (distance) P-C4' energy: -19.508 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -379.444646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.444646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.444646 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -120.670 Base-Backbone interact. energy: -0.602 local terms energy: -124.286413 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -355.124897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.124897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.124897 (E_RNA) where: Base-Base interactions energy: -241.975 where: short stacking energy: -105.252 Base-Backbone interact. energy: -0.567 local terms energy: -112.583042 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -15.937 tors. eta vs tors. theta energy: -31.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -299.421252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.421252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.421252 (E_RNA) where: Base-Base interactions energy: -205.985 where: short stacking energy: -85.888 Base-Backbone interact. energy: -1.458 local terms energy: -91.977328 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -10.886 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: 7, replica: 3 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -330.467098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.467098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.467098 (E_RNA) where: Base-Base interactions energy: -221.589 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.201 local terms energy: -108.676984 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.463 tors. eta vs tors. theta energy: -23.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -121.063318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.063318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.063318 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -37.600 Base-Backbone interact. energy: -0.207 local terms energy: -83.255386 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -19.337 flat angles P-C4'-P energy: -13.469 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -112.410264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410264 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -35.894 Base-Backbone interact. energy: -0.205 local terms energy: -70.600442 where: bonds (distance) C4'-P energy: -16.183 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -8.812 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -101.929785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.929785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.929785 (E_RNA) where: Base-Base interactions energy: -41.920 where: short stacking energy: -33.160 Base-Backbone interact. energy: 0.609 local terms energy: -60.618031 where: bonds (distance) C4'-P energy: -11.676 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -10.661 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -393.378137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.378137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.378137 (E_RNA) where: Base-Base interactions energy: -267.786 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.002 local terms energy: -125.589794 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -20.049 flat angles C4'-P-C4' energy: -26.341 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -34.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -383.425956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.425956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.425956 (E_RNA) where: Base-Base interactions energy: -266.409 where: short stacking energy: -120.731 Base-Backbone interact. energy: -0.167 local terms energy: -116.849411 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -18.756 flat angles C4'-P-C4' energy: -22.943 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -35.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -377.669980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.669980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.669980 (E_RNA) where: Base-Base interactions energy: -255.129 where: short stacking energy: -109.197 Base-Backbone interact. energy: -0.282 local terms energy: -122.258446 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -375.008492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.008492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.008492 (E_RNA) where: Base-Base interactions energy: -255.756 where: short stacking energy: -114.337 Base-Backbone interact. energy: -1.219 local terms energy: -118.033479 where: bonds (distance) C4'-P energy: -22.136 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -22.095 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -369.105198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.105198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.105198 (E_RNA) where: Base-Base interactions energy: -250.590 where: short stacking energy: -110.267 Base-Backbone interact. energy: -0.285 local terms energy: -118.231091 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -37.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -262.491658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.491658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.491658 (E_RNA) where: Base-Base interactions energy: -174.996 where: short stacking energy: -68.036 Base-Backbone interact. energy: -0.738 local terms energy: -86.757510 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -14.182 tors. eta vs tors. theta energy: -16.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -322.147376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.147376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.147376 (E_RNA) where: Base-Base interactions energy: -214.420 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.087 local terms energy: -107.640386 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -114.719640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.719640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.719640 (E_RNA) where: Base-Base interactions energy: -44.016 where: short stacking energy: -44.032 Base-Backbone interact. energy: 0.039 local terms energy: -70.741996 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -14.728 flat angles P-C4'-P energy: -11.973 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: 268 Temperature: 1.300000 Total energy: -111.131973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.131973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.131973 (E_RNA) where: Base-Base interactions energy: -42.324 where: short stacking energy: -38.294 Base-Backbone interact. energy: -0.463 local terms energy: -68.345168 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -11.981 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -11.844 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: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -115.910167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.910167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.910167 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -31.005 Base-Backbone interact. energy: -0.180 local terms energy: -72.167960 where: bonds (distance) C4'-P energy: -22.351 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -17.149 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: 0.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -396.016576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.016576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.016576 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -122.414 Base-Backbone interact. energy: -0.006 local terms energy: -135.725521 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -39.883 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: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -389.217019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.217019 (E_RNA) where: Base-Base interactions energy: -262.404 where: short stacking energy: -117.111 Base-Backbone interact. energy: 0.112 local terms energy: -126.924687 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -380.469354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.469354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.469354 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -113.119 Base-Backbone interact. energy: -0.006 local terms energy: -123.121197 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -22.899 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -34.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -359.479244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.479244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.479244 (E_RNA) where: Base-Base interactions energy: -242.120 where: short stacking energy: -109.206 Base-Backbone interact. energy: -0.157 local terms energy: -117.202141 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -20.870 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -354.716095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.716095 (E_RNA) where: Base-Base interactions energy: -238.899 where: short stacking energy: -99.175 Base-Backbone interact. energy: 5.410 local terms energy: -121.227202 where: bonds (distance) C4'-P energy: -22.354 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.279 flat angles P-C4'-P energy: -15.005 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: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -309.755747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.755747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.755747 (E_RNA) where: Base-Base interactions energy: -219.702 where: short stacking energy: -95.025 Base-Backbone interact. energy: -0.081 local terms energy: -89.972090 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -10.171 tors. eta vs tors. theta energy: -27.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -244.551277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.551277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.551277 (E_RNA) where: Base-Base interactions energy: -151.303 where: short stacking energy: -68.554 Base-Backbone interact. energy: -1.297 local terms energy: -91.951531 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -13.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -126.190918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.190918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.190918 (E_RNA) where: Base-Base interactions energy: -54.297 where: short stacking energy: -47.946 Base-Backbone interact. energy: -0.253 local terms energy: -71.641020 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -19.818 flat angles P-C4'-P energy: -6.477 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: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -149.597518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.597518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.597518 (E_RNA) where: Base-Base interactions energy: -73.593 where: short stacking energy: -38.966 Base-Backbone interact. energy: 3.830 local terms energy: -79.834640 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -13.369 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -108.869030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.869030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.869030 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -29.170 Base-Backbone interact. energy: 0.939 local terms energy: -66.877823 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: 3.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -397.296930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.296930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.296930 (E_RNA) where: Base-Base interactions energy: -273.107 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.002 local terms energy: -124.187356 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -17.341 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -384.089402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.089402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.089402 (E_RNA) where: Base-Base interactions energy: -259.269 where: short stacking energy: -120.905 Base-Backbone interact. energy: -0.651 local terms energy: -124.169280 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -36.604 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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -368.063893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.063893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.063893 (E_RNA) where: Base-Base interactions energy: -249.706 where: short stacking energy: -111.155 Base-Backbone interact. energy: -0.004 local terms energy: -118.353735 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -364.563020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.563020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.563020 (E_RNA) where: Base-Base interactions energy: -238.250 where: short stacking energy: -111.274 Base-Backbone interact. energy: -0.424 local terms energy: -125.888694 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -33.606 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: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -356.283814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283814 (E_RNA) where: Base-Base interactions energy: -242.656 where: short stacking energy: -110.442 Base-Backbone interact. energy: -0.058 local terms energy: -113.570657 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -319.552412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.552412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.552412 (E_RNA) where: Base-Base interactions energy: -223.143 where: short stacking energy: -87.421 Base-Backbone interact. energy: -0.074 local terms energy: -96.335408 where: bonds (distance) C4'-P energy: -18.195 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -19.451 flat angles P-C4'-P energy: -7.910 tors. eta vs tors. theta energy: -30.256 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: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -212.064959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.064959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.064959 (E_RNA) where: Base-Base interactions energy: -127.472 where: short stacking energy: -68.720 Base-Backbone interact. energy: -0.536 local terms energy: -84.057576 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -15.708 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -13.424 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: 270 Temperature: 1.250000 Total energy: -130.820990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.820990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.820990 (E_RNA) where: Base-Base interactions energy: -49.947 where: short stacking energy: -46.642 Base-Backbone interact. energy: -1.041 local terms energy: -79.833204 where: bonds (distance) C4'-P energy: -18.901 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -15.750 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -10.527 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: 1 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -110.290168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.290168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.290168 (E_RNA) where: Base-Base interactions energy: -36.134 where: short stacking energy: -35.838 Base-Backbone interact. energy: -0.907 local terms energy: -73.248739 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -1.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -139.587536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.587536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.587536 (E_RNA) where: Base-Base interactions energy: -66.170 where: short stacking energy: -40.088 Base-Backbone interact. energy: 0.530 local terms energy: -73.947813 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -19.113 flat angles P-C4'-P energy: -10.382 tors. eta vs tors. theta energy: -3.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -390.003258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.003258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.003258 (E_RNA) where: Base-Base interactions energy: -259.823 where: short stacking energy: -114.243 Base-Backbone interact. energy: -0.420 local terms energy: -129.760597 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -381.655452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.655452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.655452 (E_RNA) where: Base-Base interactions energy: -259.881 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.268 local terms energy: -121.505879 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -35.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -375.111635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.111635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.111635 (E_RNA) where: Base-Base interactions energy: -254.899 where: short stacking energy: -115.862 Base-Backbone interact. energy: -0.035 local terms energy: -120.177155 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -371.192906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.192906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.192906 (E_RNA) where: Base-Base interactions energy: -243.085 where: short stacking energy: -110.573 Base-Backbone interact. energy: -0.079 local terms energy: -128.028919 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -15.397 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: 5, replica: 8 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -360.619888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.619888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.619888 (E_RNA) where: Base-Base interactions energy: -248.588 where: short stacking energy: -110.068 Base-Backbone interact. energy: 0.595 local terms energy: -112.626702 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -17.642 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: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -323.773399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.773399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.773399 (E_RNA) where: Base-Base interactions energy: -213.595 where: short stacking energy: -89.489 Base-Backbone interact. energy: -0.646 local terms energy: -109.532180 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -26.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -184.216081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.216081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.216081 (E_RNA) where: Base-Base interactions energy: -101.174 where: short stacking energy: -46.304 Base-Backbone interact. energy: 3.774 local terms energy: -86.816534 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -13.899 tors. eta vs tors. theta energy: -7.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -137.449474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.449474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.449474 (E_RNA) where: Base-Base interactions energy: -54.641 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.340 local terms energy: -82.468977 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -13.450 tors. eta vs tors. theta energy: -10.861 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: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -112.466721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.466721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.466721 (E_RNA) where: Base-Base interactions energy: -33.774 where: short stacking energy: -32.678 Base-Backbone interact. energy: -0.132 local terms energy: -78.559880 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -1.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -121.386581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.386581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.386581 (E_RNA) where: Base-Base interactions energy: -52.962 where: short stacking energy: -36.442 Base-Backbone interact. energy: 0.437 local terms energy: -68.861220 where: bonds (distance) C4'-P energy: -12.602 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -3.632 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: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -399.734532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.734532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.734532 (E_RNA) where: Base-Base interactions energy: -265.341 where: short stacking energy: -123.903 Base-Backbone interact. energy: -0.002 local terms energy: -134.390915 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -388.425273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.425273 (E_RNA) where: Base-Base interactions energy: -274.061 where: short stacking energy: -123.993 Base-Backbone interact. energy: -0.380 local terms energy: -113.984250 where: bonds (distance) C4'-P energy: -14.365 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -35.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -377.480300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.480300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.480300 (E_RNA) where: Base-Base interactions energy: -252.948 where: short stacking energy: -109.815 Base-Backbone interact. energy: -0.378 local terms energy: -124.154443 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.691 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.367120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.367120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.367120 (E_RNA) where: Base-Base interactions energy: -252.936 where: short stacking energy: -113.886 Base-Backbone interact. energy: -0.296 local terms energy: -118.134700 where: bonds (distance) C4'-P energy: -18.548 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -36.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -323.867272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.867272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.867272 (E_RNA) where: Base-Base interactions energy: -216.768 where: short stacking energy: -92.496 Base-Backbone interact. energy: -0.261 local terms energy: -106.838046 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -17.155 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: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -365.006002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.006002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.006002 (E_RNA) where: Base-Base interactions energy: -254.187 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.051 local terms energy: -110.768046 where: bonds (distance) C4'-P energy: -10.412 bonds (distance) P-C4' energy: -19.105 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -226.284929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.284929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.284929 (E_RNA) where: Base-Base interactions energy: -147.934 where: short stacking energy: -57.132 Base-Backbone interact. energy: -1.333 local terms energy: -77.018361 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -7.361 tors. eta vs tors. theta energy: -14.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -122.772257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.772257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.772257 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -38.905 Base-Backbone interact. energy: -0.074 local terms energy: -82.887901 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -18.291 flat angles P-C4'-P energy: -13.156 tors. eta vs tors. theta energy: -5.053 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: 4 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -113.546199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.546199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.546199 (E_RNA) where: Base-Base interactions energy: -44.169 where: short stacking energy: -42.156 Base-Backbone interact. energy: -0.196 local terms energy: -69.180745 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -3.437 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: 10, replica: 9 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -116.492328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.492328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.492328 (E_RNA) where: Base-Base interactions energy: -35.867 where: short stacking energy: -30.649 Base-Backbone interact. energy: -0.059 local terms energy: -80.565829 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -11.095 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -7.249 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: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -399.045484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.045484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.045484 (E_RNA) where: Base-Base interactions energy: -269.593 where: short stacking energy: -125.184 Base-Backbone interact. energy: -0.874 local terms energy: -128.579039 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -37.541 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: 7 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -380.277155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.277155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.277155 (E_RNA) where: Base-Base interactions energy: -256.928 where: short stacking energy: -109.028 Base-Backbone interact. energy: -0.002 local terms energy: -123.347128 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -385.823947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.823947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.823947 (E_RNA) where: Base-Base interactions energy: -257.635 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.041 local terms energy: -128.147490 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -18.043 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: 4, replica: 2 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -355.326178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.326178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.326178 (E_RNA) where: Base-Base interactions energy: -245.749 where: short stacking energy: -104.867 Base-Backbone interact. energy: -1.064 local terms energy: -108.513482 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -30.695 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: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -330.000206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.000206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.000206 (E_RNA) where: Base-Base interactions energy: -221.633 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.616 local terms energy: -107.750769 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -341.723937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.723937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.723937 (E_RNA) where: Base-Base interactions energy: -226.777 where: short stacking energy: -96.826 Base-Backbone interact. energy: -0.589 local terms energy: -114.357669 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -22.967 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -33.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -245.620824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.620824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.620824 (E_RNA) where: Base-Base interactions energy: -143.621 where: short stacking energy: -79.788 Base-Backbone interact. energy: -0.090 local terms energy: -101.909497 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.294 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -118.714891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.714891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.714891 (E_RNA) where: Base-Base interactions energy: -48.684 where: short stacking energy: -45.500 Base-Backbone interact. energy: -1.385 local terms energy: -68.645829 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.898 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: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -111.150159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.150159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.150159 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -31.964 Base-Backbone interact. energy: -0.228 local terms energy: -78.330657 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -17.400 flat angles P-C4'-P energy: -18.781 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: 10, replica: 9 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -113.677447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.677447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.677447 (E_RNA) where: Base-Base interactions energy: -44.201 where: short stacking energy: -38.207 Base-Backbone interact. energy: -0.054 local terms energy: -69.422211 where: bonds (distance) C4'-P energy: -19.039 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -15.688 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: 1.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -399.052607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.052607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.052607 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -128.943 Base-Backbone interact. energy: -0.439 local terms energy: -127.032246 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -380.700756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.700756 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -113.588 Base-Backbone interact. energy: -0.087 local terms energy: -117.315967 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -20.996 flat angles P-C4'-P energy: -14.447 tors. eta vs tors. theta energy: -37.584 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: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -387.424323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.424323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.424323 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -116.717 Base-Backbone interact. energy: -0.004 local terms energy: -127.742790 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -33.696 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: 2 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -360.132518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.132518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.132518 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -113.733 Base-Backbone interact. energy: 0.148 local terms energy: -107.783212 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.399 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: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -351.442677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.442677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.442677 (E_RNA) where: Base-Base interactions energy: -245.736 where: short stacking energy: -115.767 Base-Backbone interact. energy: -0.007 local terms energy: -105.699786 where: bonds (distance) C4'-P energy: -11.968 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -33.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -332.520491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.520491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.520491 (E_RNA) where: Base-Base interactions energy: -224.685 where: short stacking energy: -85.534 Base-Backbone interact. energy: -0.381 local terms energy: -107.454017 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.899 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -13.904 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: 5 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -257.385824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.385824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.385824 (E_RNA) where: Base-Base interactions energy: -159.924 where: short stacking energy: -69.136 Base-Backbone interact. energy: -1.345 local terms energy: -96.116729 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -15.128 tors. eta vs tors. theta energy: -18.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -119.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.320582 (E_RNA) where: Base-Base interactions energy: -39.523 where: short stacking energy: -21.937 Base-Backbone interact. energy: -0.379 local terms energy: -79.418455 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -17.842 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -115.855184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.855184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.855184 (E_RNA) where: Base-Base interactions energy: -38.098 where: short stacking energy: -35.911 Base-Backbone interact. energy: -0.281 local terms energy: -77.476245 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -8.975 tors. eta vs tors. theta energy: -2.763 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: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -101.574176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.574176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.574176 (E_RNA) where: Base-Base interactions energy: -32.230 where: short stacking energy: -31.486 Base-Backbone interact. energy: -0.241 local terms energy: -69.102997 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -17.773 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -11.938 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: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -397.480747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.480747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.480747 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -125.757 Base-Backbone interact. energy: -0.228 local terms energy: -129.502231 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.112 tors. eta vs tors. theta energy: -39.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -384.332953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.332953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.332953 (E_RNA) where: Base-Base interactions energy: -256.174 where: short stacking energy: -112.166 Base-Backbone interact. energy: -0.000 local terms energy: -128.159009 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -20.948 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -374.261426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.261426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.261426 (E_RNA) where: Base-Base interactions energy: -256.301 where: short stacking energy: -117.240 Base-Backbone interact. energy: -0.450 local terms energy: -117.511216 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.737 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -368.420751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.420751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.420751 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -110.538 Base-Backbone interact. energy: 0.637 local terms energy: -115.315904 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -24.968 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -31.695 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: 5, replica: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -361.320595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.320595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.320595 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -112.580 Base-Backbone interact. energy: -0.004 local terms energy: -113.469115 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -8.923 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: 6, replica: 3 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -326.289270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.289270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.289270 (E_RNA) where: Base-Base interactions energy: -226.653 where: short stacking energy: -83.091 Base-Backbone interact. energy: -0.661 local terms energy: -98.975035 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -19.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -279.865032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.865032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.865032 (E_RNA) where: Base-Base interactions energy: -184.514 where: short stacking energy: -83.282 Base-Backbone interact. energy: -0.148 local terms energy: -95.202739 where: bonds (distance) C4'-P energy: -13.305 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -23.770 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: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -128.462041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.462041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.462041 (E_RNA) where: Base-Base interactions energy: -72.537 where: short stacking energy: -33.562 Base-Backbone interact. energy: -0.352 local terms energy: -55.573143 where: bonds (distance) C4'-P energy: -13.847 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -11.932 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: 2.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -108.362683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.362683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.362683 (E_RNA) where: Base-Base interactions energy: -40.837 where: short stacking energy: -34.416 Base-Backbone interact. energy: -2.245 local terms energy: -65.280280 where: bonds (distance) C4'-P energy: -16.816 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -17.184 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -99.341715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.341715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.341715 (E_RNA) where: Base-Base interactions energy: -34.008 where: short stacking energy: -32.799 Base-Backbone interact. energy: -0.170 local terms energy: -65.163266 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -18.914 flat angles C4'-P-C4' energy: -20.197 flat angles P-C4'-P energy: -7.149 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -387.672287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.672287 (E_RNA) where: Base-Base interactions energy: -264.079 where: short stacking energy: -121.537 Base-Backbone interact. energy: -0.014 local terms energy: -123.578663 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -18.842 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -373.378350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.378350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.378350 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -113.979 Base-Backbone interact. energy: 0.316 local terms energy: -126.746442 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.732 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -32.364 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: 2 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -377.729351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.729351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.729351 (E_RNA) where: Base-Base interactions energy: -251.264 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.001 local terms energy: -126.464479 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -36.251 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: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -386.786463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786463 (E_RNA) where: Base-Base interactions energy: -260.114 where: short stacking energy: -116.963 Base-Backbone interact. energy: -0.509 local terms energy: -126.163744 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -23.420 flat angles P-C4'-P energy: -18.488 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: 5, replica: 8 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -370.061704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.061704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.061704 (E_RNA) where: Base-Base interactions energy: -248.296 where: short stacking energy: -112.679 Base-Backbone interact. energy: -0.006 local terms energy: -121.759313 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -14.796 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: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -320.539763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.539763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.539763 (E_RNA) where: Base-Base interactions energy: -221.377 where: short stacking energy: -93.664 Base-Backbone interact. energy: 2.170 local terms energy: -101.332348 where: bonds (distance) C4'-P energy: -14.042 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -25.386 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -26.891 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: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -271.075404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.075404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.075404 (E_RNA) where: Base-Base interactions energy: -181.788 where: short stacking energy: -75.051 Base-Backbone interact. energy: -0.479 local terms energy: -88.808423 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -13.161 tors. eta vs tors. theta energy: -14.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -133.616607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.616607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.616607 (E_RNA) where: Base-Base interactions energy: -57.157 where: short stacking energy: -41.507 Base-Backbone interact. energy: -1.514 local terms energy: -74.945421 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -8.696 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: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -118.771709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.771709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.771709 (E_RNA) where: Base-Base interactions energy: -47.545 where: short stacking energy: -47.545 Base-Backbone interact. energy: -0.358 local terms energy: -70.869454 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -14.140 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -3.250 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: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.044141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.044141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.044141 (E_RNA) where: Base-Base interactions energy: -43.711 where: short stacking energy: -35.351 Base-Backbone interact. energy: -0.203 local terms energy: -68.129823 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -2.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -395.178414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.178414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.178414 (E_RNA) where: Base-Base interactions energy: -265.210 where: short stacking energy: -123.375 Base-Backbone interact. energy: -0.002 local terms energy: -129.965521 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -389.047375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.047375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.047375 (E_RNA) where: Base-Base interactions energy: -260.861 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.611 local terms energy: -127.574992 where: bonds (distance) C4'-P energy: -24.502 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -369.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.145412 (E_RNA) where: Base-Base interactions energy: -244.781 where: short stacking energy: -102.014 Base-Backbone interact. energy: -0.240 local terms energy: -124.124224 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -365.614004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.614004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.614004 (E_RNA) where: Base-Base interactions energy: -248.132 where: short stacking energy: -114.508 Base-Backbone interact. energy: -0.047 local terms energy: -117.434579 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.484 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: 8 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -371.786943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.786943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.786943 (E_RNA) where: Base-Base interactions energy: -250.455 where: short stacking energy: -109.985 Base-Backbone interact. energy: -0.019 local terms energy: -121.312228 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -21.893 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: 3 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -331.072955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.072955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.072955 (E_RNA) where: Base-Base interactions energy: -223.377 where: short stacking energy: -91.273 Base-Backbone interact. energy: -0.157 local terms energy: -107.539008 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -22.037 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -263.448557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.448557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.448557 (E_RNA) where: Base-Base interactions energy: -178.037 where: short stacking energy: -77.407 Base-Backbone interact. energy: -0.235 local terms energy: -85.176066 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -15.745 flat angles C4'-P-C4' energy: -21.132 flat angles P-C4'-P energy: -10.559 tors. eta vs tors. theta energy: -16.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -121.233286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.233286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.233286 (E_RNA) where: Base-Base interactions energy: -38.465 where: short stacking energy: -34.704 Base-Backbone interact. energy: -0.274 local terms energy: -82.493853 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -14.246 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -5.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -111.481968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.481968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.481968 (E_RNA) where: Base-Base interactions energy: -46.520 where: short stacking energy: -40.986 Base-Backbone interact. energy: -0.938 local terms energy: -64.024287 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -15.243 flat angles P-C4'-P energy: -8.307 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -113.124221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.124221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.124221 (E_RNA) where: Base-Base interactions energy: -37.385 where: short stacking energy: -25.888 Base-Backbone interact. energy: -0.083 local terms energy: -75.656872 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -25.368 flat angles C4'-P-C4' energy: -13.192 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -3.579 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -394.030375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.030375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.030375 (E_RNA) where: Base-Base interactions energy: -269.072 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.006 local terms energy: -124.952747 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -38.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -387.202695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.202695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.202695 (E_RNA) where: Base-Base interactions energy: -262.933 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.045 local terms energy: -124.225573 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -374.987407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.987407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.987407 (E_RNA) where: Base-Base interactions energy: -259.364 where: short stacking energy: -115.091 Base-Backbone interact. energy: -0.040 local terms energy: -115.584328 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -19.844 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -31.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -376.107732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.107732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.107732 (E_RNA) where: Base-Base interactions energy: -258.976 where: short stacking energy: -112.560 Base-Backbone interact. energy: -0.026 local terms energy: -117.105548 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -15.385 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: 5, replica: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -346.462705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.462705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.462705 (E_RNA) where: Base-Base interactions energy: -233.873 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.021 local terms energy: -112.568524 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -29.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -333.755141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.755141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.755141 (E_RNA) where: Base-Base interactions energy: -225.836 where: short stacking energy: -95.811 Base-Backbone interact. energy: -0.498 local terms energy: -107.421274 where: bonds (distance) C4'-P energy: -14.458 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -32.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -286.557580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.557580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.557580 (E_RNA) where: Base-Base interactions energy: -190.252 where: short stacking energy: -70.392 Base-Backbone interact. energy: -0.533 local terms energy: -95.773015 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: -14.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -153.016297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.016297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.016297 (E_RNA) where: Base-Base interactions energy: -74.934 where: short stacking energy: -31.261 Base-Backbone interact. energy: -0.216 local terms energy: -77.866992 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.017 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -6.680 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: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -138.401493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.401493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.401493 (E_RNA) where: Base-Base interactions energy: -69.178 where: short stacking energy: -36.058 Base-Backbone interact. energy: 1.201 local terms energy: -70.424951 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -19.012 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: 3.315 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: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -125.689065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.689065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.689065 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -37.364 Base-Backbone interact. energy: -0.264 local terms energy: -68.479740 where: bonds (distance) C4'-P energy: -17.233 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -17.446 flat angles P-C4'-P energy: -14.188 tors. eta vs tors. theta energy: 0.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -399.039317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.039317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.039317 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -125.210 Base-Backbone interact. energy: -0.548 local terms energy: -130.384693 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -22.429 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -18.362 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: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -372.427232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.427232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.427232 (E_RNA) where: Base-Base interactions energy: -251.913 where: short stacking energy: -118.004 Base-Backbone interact. energy: -0.188 local terms energy: -120.325892 where: bonds (distance) C4'-P energy: -24.528 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -382.830217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.830217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.830217 (E_RNA) where: Base-Base interactions energy: -266.792 where: short stacking energy: -106.108 Base-Backbone interact. energy: -0.140 local terms energy: -115.898822 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -362.288683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.288683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.288683 (E_RNA) where: Base-Base interactions energy: -246.237 where: short stacking energy: -105.364 Base-Backbone interact. energy: -0.052 local terms energy: -115.999635 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -31.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -368.525792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.525792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.525792 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -110.825 Base-Backbone interact. energy: -0.211 local terms energy: -117.086480 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -19.703 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -35.260 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: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -318.164956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.164956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.164956 (E_RNA) where: Base-Base interactions energy: -217.410 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.426 local terms energy: -100.329204 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -16.034 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -26.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -289.563863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.563863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.563863 (E_RNA) where: Base-Base interactions energy: -193.781 where: short stacking energy: -85.080 Base-Backbone interact. energy: -0.336 local terms energy: -95.447647 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -12.967 tors. eta vs tors. theta energy: -20.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -118.066282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.066282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.066282 (E_RNA) where: Base-Base interactions energy: -49.751 where: short stacking energy: -34.549 Base-Backbone interact. energy: -0.732 local terms energy: -67.582797 where: bonds (distance) C4'-P energy: -16.923 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -17.844 flat angles P-C4'-P energy: -13.010 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -112.053119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.053119 (E_RNA) where: Base-Base interactions energy: -39.738 where: short stacking energy: -39.536 Base-Backbone interact. energy: -0.205 local terms energy: -72.110060 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -9.450 tors. eta vs tors. theta energy: -2.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -119.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.740323 (E_RNA) where: Base-Base interactions energy: -42.003 where: short stacking energy: -39.750 Base-Backbone interact. energy: 0.991 local terms energy: -78.727893 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -18.660 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -3.446 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: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -396.784308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784308 (E_RNA) where: Base-Base interactions energy: -269.331 where: short stacking energy: -125.213 Base-Backbone interact. energy: -0.022 local terms energy: -127.431034 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -39.653 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -376.748282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.748282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.748282 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -113.289 Base-Backbone interact. energy: -0.645 local terms energy: -123.934075 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -379.143149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.143149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.143149 (E_RNA) where: Base-Base interactions energy: -261.879 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.074 local terms energy: -117.190010 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -376.718711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.718711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.718711 (E_RNA) where: Base-Base interactions energy: -254.073 where: short stacking energy: -116.961 Base-Backbone interact. energy: -0.295 local terms energy: -122.350723 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -21.901 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -36.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -356.637757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.637757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.637757 (E_RNA) where: Base-Base interactions energy: -235.918 where: short stacking energy: -101.681 Base-Backbone interact. energy: -0.008 local terms energy: -120.712263 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -318.651051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.651051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.651051 (E_RNA) where: Base-Base interactions energy: -215.185 where: short stacking energy: -89.000 Base-Backbone interact. energy: -1.624 local terms energy: -101.841942 where: bonds (distance) C4'-P energy: -17.640 bonds (distance) P-C4' energy: -23.277 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -29.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -308.991361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.991361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.991361 (E_RNA) where: Base-Base interactions energy: -210.622 where: short stacking energy: -84.881 Base-Backbone interact. energy: -0.557 local terms energy: -97.812277 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -20.578 flat angles P-C4'-P energy: -11.034 tors. eta vs tors. theta energy: -28.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -125.874391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.874391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.874391 (E_RNA) where: Base-Base interactions energy: -59.684 where: short stacking energy: -43.907 Base-Backbone interact. energy: 0.777 local terms energy: -66.967258 where: bonds (distance) C4'-P energy: -19.754 bonds (distance) P-C4' energy: -13.803 flat angles C4'-P-C4' energy: -16.886 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -5.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -106.393720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.393720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.393720 (E_RNA) where: Base-Base interactions energy: -33.246 where: short stacking energy: -31.994 Base-Backbone interact. energy: -0.981 local terms energy: -72.166703 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: -6.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -114.185651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.185651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.185651 (E_RNA) where: Base-Base interactions energy: -40.426 where: short stacking energy: -32.505 Base-Backbone interact. energy: -0.271 local terms energy: -73.488733 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -8.414 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -6.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -403.479053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.479053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.479053 (E_RNA) where: Base-Base interactions energy: -272.700 where: short stacking energy: -124.677 Base-Backbone interact. energy: -0.022 local terms energy: -130.757323 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -34.660 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -389.563918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.563918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.563918 (E_RNA) where: Base-Base interactions energy: -267.288 where: short stacking energy: -122.067 Base-Backbone interact. energy: 0.899 local terms energy: -123.174684 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.162 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: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -369.941782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.941782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.941782 (E_RNA) where: Base-Base interactions energy: -242.308 where: short stacking energy: -110.036 Base-Backbone interact. energy: -0.172 local terms energy: -127.461590 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.695 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: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -372.055065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.055065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.055065 (E_RNA) where: Base-Base interactions energy: -247.628 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.245 local terms energy: -124.181914 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -365.746403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.746403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.746403 (E_RNA) where: Base-Base interactions energy: -247.821 where: short stacking energy: -109.823 Base-Backbone interact. energy: -0.764 local terms energy: -117.162237 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -30.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -316.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.281436 (E_RNA) where: Base-Base interactions energy: -222.323 where: short stacking energy: -96.258 Base-Backbone interact. energy: -0.127 local terms energy: -93.830499 where: bonds (distance) C4'-P energy: -16.063 bonds (distance) P-C4' energy: -20.314 flat angles C4'-P-C4' energy: -18.764 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -24.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -261.341688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.341688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.341688 (E_RNA) where: Base-Base interactions energy: -163.018 where: short stacking energy: -75.477 Base-Backbone interact. energy: -0.222 local terms energy: -98.101336 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -19.190 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: 4 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -116.498898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.498898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.498898 (E_RNA) where: Base-Base interactions energy: -52.408 where: short stacking energy: -36.903 Base-Backbone interact. energy: 1.390 local terms energy: -65.480909 where: bonds (distance) C4'-P energy: -17.613 bonds (distance) P-C4' energy: -18.862 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -9.438 tors. eta vs tors. theta energy: -0.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -123.795114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.795114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.795114 (E_RNA) where: Base-Base interactions energy: -44.303 where: short stacking energy: -31.919 Base-Backbone interact. energy: -0.920 local terms energy: -78.572381 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -2.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -117.348445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.348445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.348445 (E_RNA) where: Base-Base interactions energy: -48.939 where: short stacking energy: -41.104 Base-Backbone interact. energy: 0.003 local terms energy: -68.412299 where: bonds (distance) C4'-P energy: -20.076 bonds (distance) P-C4' energy: -14.592 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -10.545 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -407.576332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.576332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.576332 (E_RNA) where: Base-Base interactions energy: -271.512 where: short stacking energy: -123.151 Base-Backbone interact. energy: -2.946 local terms energy: -133.118823 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -381.783779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.783779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.783779 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -117.217 Base-Backbone interact. energy: -0.822 local terms energy: -121.973316 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -33.282 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -384.339566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339566 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -120.609 Base-Backbone interact. energy: -1.905 local terms energy: -119.277838 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -376.236275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236275 (E_RNA) where: Base-Base interactions energy: -246.334 where: short stacking energy: -112.632 Base-Backbone interact. energy: -1.042 local terms energy: -128.860802 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -17.939 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: 5, replica: 3 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -317.374997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.374997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.374997 (E_RNA) where: Base-Base interactions energy: -213.786 where: short stacking energy: -85.863 Base-Backbone interact. energy: -0.658 local terms energy: -102.931274 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -12.022 tors. eta vs tors. theta energy: -24.997 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: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -354.587541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.587541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.587541 (E_RNA) where: Base-Base interactions energy: -240.616 where: short stacking energy: -107.850 Base-Backbone interact. energy: -0.095 local terms energy: -113.876305 where: bonds (distance) C4'-P energy: -15.359 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -23.722 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -31.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -254.400894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.400894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.400894 (E_RNA) where: Base-Base interactions energy: -166.003 where: short stacking energy: -80.427 Base-Backbone interact. energy: -0.545 local terms energy: -87.853506 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -11.499 flat angles C4'-P-C4' energy: -20.229 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -23.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -119.502217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.502217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.502217 (E_RNA) where: Base-Base interactions energy: -47.195 where: short stacking energy: -33.749 Base-Backbone interact. energy: -1.919 local terms energy: -70.388752 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: 0.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -109.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039588 (E_RNA) where: Base-Base interactions energy: -48.006 where: short stacking energy: -41.674 Base-Backbone interact. energy: -1.535 local terms energy: -59.498755 where: bonds (distance) C4'-P energy: -12.733 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -13.077 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -3.800 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: 10, replica: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -109.083794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.083794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.083794 (E_RNA) where: Base-Base interactions energy: -38.693 where: short stacking energy: -34.637 Base-Backbone interact. energy: -0.153 local terms energy: -70.237137 where: bonds (distance) C4'-P energy: -18.773 bonds (distance) P-C4' energy: -17.303 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -10.591 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: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -391.548730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.548730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.548730 (E_RNA) where: Base-Base interactions energy: -263.013 where: short stacking energy: -120.549 Base-Backbone interact. energy: -1.028 local terms energy: -127.507286 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -37.575 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: 10 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -385.762612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.762612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.762612 (E_RNA) where: Base-Base interactions energy: -258.589 where: short stacking energy: -120.395 Base-Backbone interact. energy: -1.048 local terms energy: -126.125548 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -25.378 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -382.150651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.150651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150651 (E_RNA) where: Base-Base interactions energy: -255.109 where: short stacking energy: -120.589 Base-Backbone interact. energy: -0.095 local terms energy: -126.946467 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -18.976 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -366.676967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.676967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.676967 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -116.590 Base-Backbone interact. energy: -0.702 local terms energy: -109.596770 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -34.944 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: 283 Temperature: 1.100000 Total energy: -332.355412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.355412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.355412 (E_RNA) where: Base-Base interactions energy: -224.755 where: short stacking energy: -90.187 Base-Backbone interact. energy: 0.086 local terms energy: -107.686565 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -11.747 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: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -352.279303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.279303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.279303 (E_RNA) where: Base-Base interactions energy: -242.395 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.622 local terms energy: -109.262330 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -19.658 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -30.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -271.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.786143 (E_RNA) where: Base-Base interactions energy: -176.534 where: short stacking energy: -73.019 Base-Backbone interact. energy: -0.547 local terms energy: -94.705245 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -18.202 flat angles P-C4'-P energy: -12.886 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -112.714515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.714515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.714515 (E_RNA) where: Base-Base interactions energy: -45.379 where: short stacking energy: -35.847 Base-Backbone interact. energy: 0.088 local terms energy: -67.423082 where: bonds (distance) C4'-P energy: -19.582 bonds (distance) P-C4' energy: -18.019 flat angles C4'-P-C4' energy: -16.059 flat angles P-C4'-P energy: -12.495 tors. eta vs tors. theta energy: -1.268 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: 283 Temperature: 1.300000 Total energy: -101.678184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.678184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.678184 (E_RNA) where: Base-Base interactions energy: -34.728 where: short stacking energy: -27.657 Base-Backbone interact. energy: -0.639 local terms energy: -66.311023 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -5.312 tors. eta vs tors. theta energy: 0.557 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -124.893667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.893667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.893667 (E_RNA) where: Base-Base interactions energy: -60.114 where: short stacking energy: -40.894 Base-Backbone interact. energy: -0.318 local terms energy: -64.461784 where: bonds (distance) C4'-P energy: -15.858 bonds (distance) P-C4' energy: -15.192 flat angles C4'-P-C4' energy: -20.185 flat angles P-C4'-P energy: -13.037 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: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -392.973876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973876 (E_RNA) where: Base-Base interactions energy: -261.057 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.879 local terms energy: -131.038079 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -26.924 flat angles P-C4'-P energy: -19.936 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: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -383.330063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.330063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.330063 (E_RNA) where: Base-Base interactions energy: -258.229 where: short stacking energy: -116.223 Base-Backbone interact. energy: -0.092 local terms energy: -125.009096 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.787 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: 7 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -379.990341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.990341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.990341 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.232 local terms energy: -122.157324 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -26.098 flat angles P-C4'-P energy: -14.464 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: 4, replica: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -375.368139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.368139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.368139 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -114.551 Base-Backbone interact. energy: -1.201 local terms energy: -120.725691 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -35.292 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: 284 Temperature: 1.100000 Total energy: -360.916152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.916152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.916152 (E_RNA) where: Base-Base interactions energy: -244.067 where: short stacking energy: -105.317 Base-Backbone interact. energy: -0.552 local terms energy: -116.296865 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -20.212 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: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -325.899320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.899320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.899320 (E_RNA) where: Base-Base interactions energy: -227.910 where: short stacking energy: -88.347 Base-Backbone interact. energy: -0.619 local terms energy: -97.370898 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -17.633 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -6.470 tors. eta vs tors. theta energy: -29.784 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: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -287.123792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.123792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.123792 (E_RNA) where: Base-Base interactions energy: -198.015 where: short stacking energy: -70.311 Base-Backbone interact. energy: -0.538 local terms energy: -88.570540 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -13.120 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -18.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -118.373905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.373905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.373905 (E_RNA) where: Base-Base interactions energy: -45.514 where: short stacking energy: -40.740 Base-Backbone interact. energy: -1.959 local terms energy: -70.901709 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -14.781 flat angles C4'-P-C4' energy: -16.060 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -114.405572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.405572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.405572 (E_RNA) where: Base-Base interactions energy: -36.666 where: short stacking energy: -31.657 Base-Backbone interact. energy: 2.651 local terms energy: -80.390833 where: bonds (distance) C4'-P energy: -18.323 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.608 flat angles P-C4'-P energy: -13.396 tors. eta vs tors. theta energy: -7.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -109.460366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.460366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.460366 (E_RNA) where: Base-Base interactions energy: -48.352 where: short stacking energy: -33.462 Base-Backbone interact. energy: -0.294 local terms energy: -60.815243 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -6.989 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: 1, replica: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -395.237048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.237048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.237048 (E_RNA) where: Base-Base interactions energy: -263.397 where: short stacking energy: -119.463 Base-Backbone interact. energy: -0.889 local terms energy: -130.950949 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -24.682 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -39.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -383.685569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685569 (E_RNA) where: Base-Base interactions energy: -257.870 where: short stacking energy: -117.769 Base-Backbone interact. energy: -0.003 local terms energy: -125.812300 where: bonds (distance) C4'-P energy: -22.631 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -37.744 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: 3, replica: 10 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -380.024777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.024777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.024777 (E_RNA) where: Base-Base interactions energy: -260.431 where: short stacking energy: -115.702 Base-Backbone interact. energy: -0.028 local terms energy: -119.566041 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -18.871 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: 4, replica: 6 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -369.289795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.289795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.289795 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -115.474 Base-Backbone interact. energy: -0.086 local terms energy: -115.310300 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -19.214 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: 5, replica: 8 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -350.253234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.253234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.253234 (E_RNA) where: Base-Base interactions energy: -240.283 where: short stacking energy: -102.098 Base-Backbone interact. energy: -0.233 local terms energy: -109.737526 where: bonds (distance) C4'-P energy: -15.730 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -32.342 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: 5 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -323.874624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.874624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.874624 (E_RNA) where: Base-Base interactions energy: -215.609 where: short stacking energy: -84.235 Base-Backbone interact. energy: -0.412 local terms energy: -107.854224 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -28.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -312.372925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.372925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.372925 (E_RNA) where: Base-Base interactions energy: -214.672 where: short stacking energy: -90.221 Base-Backbone interact. energy: -0.666 local terms energy: -97.035767 where: bonds (distance) C4'-P energy: -18.046 bonds (distance) P-C4' energy: -18.921 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -22.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -136.954549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.954549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.954549 (E_RNA) where: Base-Base interactions energy: -68.295 where: short stacking energy: -51.134 Base-Backbone interact. energy: -0.435 local terms energy: -68.223879 where: bonds (distance) C4'-P energy: -15.201 bonds (distance) P-C4' energy: -15.268 flat angles C4'-P-C4' energy: -21.700 flat angles P-C4'-P energy: -8.658 tors. eta vs tors. theta energy: -7.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -113.082654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.082654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.082654 (E_RNA) where: Base-Base interactions energy: -30.766 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.276 local terms energy: -82.040270 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: 1.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -114.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.844782 (E_RNA) where: Base-Base interactions energy: -45.257 where: short stacking energy: -38.097 Base-Backbone interact. energy: -0.226 local terms energy: -69.361066 where: bonds (distance) C4'-P energy: -17.192 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -17.801 flat angles P-C4'-P energy: -8.512 tors. eta vs tors. theta energy: -1.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -396.345725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.345725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.345725 (E_RNA) where: Base-Base interactions energy: -271.941 where: short stacking energy: -125.122 Base-Backbone interact. energy: -0.599 local terms energy: -123.804956 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -380.764684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764684 (E_RNA) where: Base-Base interactions energy: -255.315 where: short stacking energy: -113.577 Base-Backbone interact. energy: -0.939 local terms energy: -124.510609 where: bonds (distance) C4'-P energy: -24.808 bonds (distance) P-C4' energy: -25.350 flat angles C4'-P-C4' energy: -25.848 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -30.871 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: 6 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -387.774212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.774212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.774212 (E_RNA) where: Base-Base interactions energy: -269.401 where: short stacking energy: -121.843 Base-Backbone interact. energy: 0.449 local terms energy: -118.822149 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -14.719 tors. eta vs tors. theta energy: -36.944 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: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -372.807491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.807491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807491 (E_RNA) where: Base-Base interactions energy: -248.330 where: short stacking energy: -107.303 Base-Backbone interact. energy: -0.369 local terms energy: -124.108612 where: bonds (distance) C4'-P energy: -21.621 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -354.221186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.221186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.221186 (E_RNA) where: Base-Base interactions energy: -241.815 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.158 local terms energy: -112.247965 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -32.757 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: 5 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -329.156349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.156349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.156349 (E_RNA) where: Base-Base interactions energy: -230.606 where: short stacking energy: -101.295 Base-Backbone interact. energy: -0.179 local terms energy: -98.371422 where: bonds (distance) C4'-P energy: -17.304 bonds (distance) P-C4' energy: -11.467 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -29.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -320.130906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.130906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.130906 (E_RNA) where: Base-Base interactions energy: -223.355 where: short stacking energy: -90.712 Base-Backbone interact. energy: -0.064 local terms energy: -96.712808 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -19.204 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -126.158122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.158122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.158122 (E_RNA) where: Base-Base interactions energy: -44.992 where: short stacking energy: -44.992 Base-Backbone interact. energy: -0.035 local terms energy: -81.131314 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -100.877696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.877696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.877696 (E_RNA) where: Base-Base interactions energy: -29.479 where: short stacking energy: -23.356 Base-Backbone interact. energy: -0.066 local terms energy: -71.332792 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -15.534 flat angles P-C4'-P energy: -10.313 tors. eta vs tors. theta energy: -0.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -107.353005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.353005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.353005 (E_RNA) where: Base-Base interactions energy: -37.708 where: short stacking energy: -29.482 Base-Backbone interact. energy: -0.187 local terms energy: -69.457637 where: bonds (distance) C4'-P energy: -23.274 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -15.305 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -390.762253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.762253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.762253 (E_RNA) where: Base-Base interactions energy: -264.397 where: short stacking energy: -124.573 Base-Backbone interact. energy: -0.337 local terms energy: -126.028188 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -390.280325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.280325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.280325 (E_RNA) where: Base-Base interactions energy: -264.284 where: short stacking energy: -122.445 Base-Backbone interact. energy: 0.119 local terms energy: -126.115150 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -385.853439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.853439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.853439 (E_RNA) where: Base-Base interactions energy: -257.206 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.046 local terms energy: -128.600784 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -23.074 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -35.768 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: 10 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -370.648035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.648035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.648035 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -117.041 Base-Backbone interact. energy: -0.204 local terms energy: -124.182256 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -348.355301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.355301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.355301 (E_RNA) where: Base-Base interactions energy: -239.391 where: short stacking energy: -106.696 Base-Backbone interact. energy: -0.027 local terms energy: -108.937767 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -27.225 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: 287 Temperature: 1.150000 Total energy: -305.419593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.419593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.419593 (E_RNA) where: Base-Base interactions energy: -202.669 where: short stacking energy: -82.246 Base-Backbone interact. energy: -0.611 local terms energy: -102.139938 where: bonds (distance) C4'-P energy: -22.685 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -24.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -333.040315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.040315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.040315 (E_RNA) where: Base-Base interactions energy: -231.050 where: short stacking energy: -98.464 Base-Backbone interact. energy: -1.413 local terms energy: -100.577933 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -134.557985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.557985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.557985 (E_RNA) where: Base-Base interactions energy: -55.838 where: short stacking energy: -44.381 Base-Backbone interact. energy: -0.132 local terms energy: -78.588433 where: bonds (distance) C4'-P energy: -17.479 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -13.509 flat angles P-C4'-P energy: -15.457 tors. eta vs tors. theta energy: -9.209 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: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -112.178763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.178763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.178763 (E_RNA) where: Base-Base interactions energy: -39.663 where: short stacking energy: -34.547 Base-Backbone interact. energy: -0.005 local terms energy: -72.510816 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -14.659 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -1.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -104.215677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.215677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.215677 (E_RNA) where: Base-Base interactions energy: -44.477 where: short stacking energy: -40.375 Base-Backbone interact. energy: -0.364 local terms energy: -59.374298 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -16.081 flat angles C4'-P-C4' energy: -12.347 flat angles P-C4'-P energy: -9.352 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: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -387.287047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287047 (E_RNA) where: Base-Base interactions energy: -268.014 where: short stacking energy: -121.684 Base-Backbone interact. energy: -0.323 local terms energy: -118.949678 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -19.183 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -378.142461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.142461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142461 (E_RNA) where: Base-Base interactions energy: -255.568 where: short stacking energy: -117.227 Base-Backbone interact. energy: -0.069 local terms energy: -122.505816 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -15.485 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: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -370.232253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.232253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.232253 (E_RNA) where: Base-Base interactions energy: -248.269 where: short stacking energy: -108.256 Base-Backbone interact. energy: -2.578 local terms energy: -119.384991 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -365.160917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.160917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160917 (E_RNA) where: Base-Base interactions energy: -247.153 where: short stacking energy: -107.122 Base-Backbone interact. energy: -0.003 local terms energy: -118.004665 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -33.893 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: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -363.667818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.667818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.667818 (E_RNA) where: Base-Base interactions energy: -253.513 where: short stacking energy: -103.067 Base-Backbone interact. energy: -0.380 local terms energy: -109.774431 where: bonds (distance) C4'-P energy: -17.316 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -31.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -299.737656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.737656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.737656 (E_RNA) where: Base-Base interactions energy: -217.294 where: short stacking energy: -82.156 Base-Backbone interact. energy: -0.018 local terms energy: -82.426368 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -17.521 flat angles P-C4'-P energy: -8.960 tors. eta vs tors. theta energy: -19.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -304.463401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.463401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.463401 (E_RNA) where: Base-Base interactions energy: -199.339 where: short stacking energy: -83.012 Base-Backbone interact. energy: -0.102 local terms energy: -105.021626 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -22.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -123.061508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.061508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.061508 (E_RNA) where: Base-Base interactions energy: -56.000 where: short stacking energy: -44.534 Base-Backbone interact. energy: 2.228 local terms energy: -69.289295 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -18.423 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: -5.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -117.335245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.335245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.335245 (E_RNA) where: Base-Base interactions energy: -50.148 where: short stacking energy: -38.320 Base-Backbone interact. energy: 0.605 local terms energy: -67.792494 where: bonds (distance) C4'-P energy: -20.743 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -16.629 flat angles P-C4'-P energy: -6.371 tors. eta vs tors. theta energy: -2.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -103.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.793003 (E_RNA) where: Base-Base interactions energy: -34.691 where: short stacking energy: -32.827 Base-Backbone interact. energy: -0.159 local terms energy: -68.942073 where: bonds (distance) C4'-P energy: -18.553 bonds (distance) P-C4' energy: -24.932 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -5.886 tors. eta vs tors. theta energy: -4.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -385.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.407633 (E_RNA) where: Base-Base interactions energy: -254.349 where: short stacking energy: -118.752 Base-Backbone interact. energy: -0.116 local terms energy: -130.942793 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -35.649 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: 2, replica: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -373.671455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.671455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.671455 (E_RNA) where: Base-Base interactions energy: -250.797 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.457 local terms energy: -122.417267 where: bonds (distance) C4'-P energy: -20.261 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -373.647066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.647066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.647066 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.043 local terms energy: -122.236715 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -368.520982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.520982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.520982 (E_RNA) where: Base-Base interactions energy: -258.215 where: short stacking energy: -115.773 Base-Backbone interact. energy: -0.764 local terms energy: -109.542214 where: bonds (distance) C4'-P energy: -22.518 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -14.118 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -351.738815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.738815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.738815 (E_RNA) where: Base-Base interactions energy: -234.634 where: short stacking energy: -97.765 Base-Backbone interact. energy: -0.005 local terms energy: -117.100178 where: bonds (distance) C4'-P energy: -20.905 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -318.366633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.366633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.366633 (E_RNA) where: Base-Base interactions energy: -203.724 where: short stacking energy: -85.829 Base-Backbone interact. energy: -0.841 local terms energy: -113.802499 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -17.984 tors. eta vs tors. theta energy: -24.996 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -301.061416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.061416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.061416 (E_RNA) where: Base-Base interactions energy: -194.447 where: short stacking energy: -86.428 Base-Backbone interact. energy: -0.906 local terms energy: -105.708078 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -20.367 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -24.454 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: 1 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -132.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.330981 (E_RNA) where: Base-Base interactions energy: -65.401 where: short stacking energy: -42.740 Base-Backbone interact. energy: -1.022 local terms energy: -65.907834 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -11.287 flat angles P-C4'-P energy: -14.102 tors. eta vs tors. theta energy: -3.863 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: 9 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -110.726039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.726039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.726039 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -30.526 Base-Backbone interact. energy: -0.609 local terms energy: -70.979252 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -16.193 flat angles C4'-P-C4' energy: -20.535 flat angles P-C4'-P energy: -9.451 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: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -99.154682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.154682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.154682 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -37.670 Base-Backbone interact. energy: -0.160 local terms energy: -61.323802 where: bonds (distance) C4'-P energy: -16.215 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -19.993 flat angles P-C4'-P energy: -12.285 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: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -386.788123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.788123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.788123 (E_RNA) where: Base-Base interactions energy: -258.576 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.002 local terms energy: -128.210618 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -381.368675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.368675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.368675 (E_RNA) where: Base-Base interactions energy: -257.178 where: short stacking energy: -117.161 Base-Backbone interact. energy: -0.238 local terms energy: -123.952721 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -35.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -369.593831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.593831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.593831 (E_RNA) where: Base-Base interactions energy: -242.952 where: short stacking energy: -109.145 Base-Backbone interact. energy: -0.281 local terms energy: -126.361026 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -23.884 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -35.971 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: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -361.312752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.312752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.312752 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -106.458 Base-Backbone interact. energy: -0.002 local terms energy: -117.479978 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -385.080930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.080930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.080930 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -114.638 Base-Backbone interact. energy: -0.211 local terms energy: -130.422954 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -321.671158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.671158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.671158 (E_RNA) where: Base-Base interactions energy: -219.174 where: short stacking energy: -85.748 Base-Backbone interact. energy: -0.937 local terms energy: -101.559569 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -22.672 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: 7, replica: 3 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -295.771691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.771691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.771691 (E_RNA) where: Base-Base interactions energy: -203.184 where: short stacking energy: -80.791 Base-Backbone interact. energy: 0.676 local terms energy: -93.263146 where: bonds (distance) C4'-P energy: -12.830 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -19.912 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: 290 Temperature: 1.250000 Total energy: -139.880204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.880204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.880204 (E_RNA) where: Base-Base interactions energy: -62.479 where: short stacking energy: -46.702 Base-Backbone interact. energy: -0.221 local terms energy: -77.180339 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -112.968052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.968052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.968052 (E_RNA) where: Base-Base interactions energy: -41.408 where: short stacking energy: -39.308 Base-Backbone interact. energy: -0.649 local terms energy: -70.910412 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -10.933 tors. eta vs tors. theta energy: -1.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -107.402490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.402490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.402490 (E_RNA) where: Base-Base interactions energy: -36.801 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.119 local terms energy: -70.482292 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -15.611 flat angles P-C4'-P energy: -11.733 tors. eta vs tors. theta energy: 3.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -393.341040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.341040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.341040 (E_RNA) where: Base-Base interactions energy: -257.774 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.153 local terms energy: -135.414315 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -390.094667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.094667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.094667 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.000 local terms energy: -129.948417 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -26.923 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -33.437 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: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -374.232816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.232816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.232816 (E_RNA) where: Base-Base interactions energy: -248.807 where: short stacking energy: -116.899 Base-Backbone interact. energy: 1.580 local terms energy: -127.005457 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -38.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -366.880895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.880895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.880895 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -108.465 Base-Backbone interact. energy: -0.225 local terms energy: -120.089409 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -35.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -362.363572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.363572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.363572 (E_RNA) where: Base-Base interactions energy: -242.079 where: short stacking energy: -102.146 Base-Backbone interact. energy: -0.077 local terms energy: -120.207773 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -20.478 tors. eta vs tors. theta energy: -30.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -321.869127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.869127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.869127 (E_RNA) where: Base-Base interactions energy: -224.446 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.640 local terms energy: -96.782923 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -20.807 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -27.845 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: 7, replica: 3 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -312.140338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.140338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.140338 (E_RNA) where: Base-Base interactions energy: -204.822 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.759 local terms energy: -106.559391 where: bonds (distance) C4'-P energy: -22.010 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -23.530 flat angles P-C4'-P energy: -15.981 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -118.646347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.646347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.646347 (E_RNA) where: Base-Base interactions energy: -50.351 where: short stacking energy: -41.878 Base-Backbone interact. energy: -0.617 local terms energy: -67.678576 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -20.204 flat angles P-C4'-P energy: -13.120 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -132.759576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.759576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.759576 (E_RNA) where: Base-Base interactions energy: -52.290 where: short stacking energy: -39.980 Base-Backbone interact. energy: -0.161 local terms energy: -80.308307 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -19.918 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -7.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -152.677736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.677736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.677736 (E_RNA) where: Base-Base interactions energy: -72.911 where: short stacking energy: -37.061 Base-Backbone interact. energy: -0.131 local terms energy: -79.634840 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -14.173 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -7.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -391.023398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.023398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.023398 (E_RNA) where: Base-Base interactions energy: -266.967 where: short stacking energy: -119.106 Base-Backbone interact. energy: -0.129 local terms energy: -123.927271 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -387.572293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.572293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.572293 (E_RNA) where: Base-Base interactions energy: -260.142 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.100 local terms energy: -127.329690 where: bonds (distance) C4'-P energy: -21.002 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.235 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: 3, replica: 10 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -371.710537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.710537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.710537 (E_RNA) where: Base-Base interactions energy: -250.151 where: short stacking energy: -107.946 Base-Backbone interact. energy: -0.634 local terms energy: -120.926158 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -34.244 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: 292 Temperature: 1.050000 Total energy: -376.734569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.734569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.734569 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -118.052 Base-Backbone interact. energy: -0.217 local terms energy: -110.793774 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -18.951 flat angles P-C4'-P energy: -13.407 tors. eta vs tors. theta energy: -32.246 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: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -353.861061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.861061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.861061 (E_RNA) where: Base-Base interactions energy: -238.444 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.104 local terms energy: -115.312875 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -21.796 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -36.494 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: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -304.918065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.918065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.918065 (E_RNA) where: Base-Base interactions energy: -206.269 where: short stacking energy: -89.520 Base-Backbone interact. energy: -0.182 local terms energy: -98.467280 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -20.188 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: 292 Temperature: 1.200000 Total energy: -303.666762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.666762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.666762 (E_RNA) where: Base-Base interactions energy: -212.206 where: short stacking energy: -91.240 Base-Backbone interact. energy: -0.972 local terms energy: -90.488594 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -15.145 flat angles C4'-P-C4' energy: -16.908 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -24.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -124.323733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.323733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.323733 (E_RNA) where: Base-Base interactions energy: -59.733 where: short stacking energy: -39.298 Base-Backbone interact. energy: -0.580 local terms energy: -64.010868 where: bonds (distance) C4'-P energy: -13.013 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -19.108 flat angles P-C4'-P energy: -6.063 tors. eta vs tors. theta energy: -7.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -120.987013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.987013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.987013 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -35.673 Base-Backbone interact. energy: -1.092 local terms energy: -84.221240 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -4.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -109.063342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.063342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.063342 (E_RNA) where: Base-Base interactions energy: -45.334 where: short stacking energy: -44.243 Base-Backbone interact. energy: 2.826 local terms energy: -66.556141 where: bonds (distance) C4'-P energy: -13.997 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -11.833 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: 0.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -392.648118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.648118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.648118 (E_RNA) where: Base-Base interactions energy: -264.201 where: short stacking energy: -109.457 Base-Backbone interact. energy: -0.829 local terms energy: -127.617892 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -31.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -381.797977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.797977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.797977 (E_RNA) where: Base-Base interactions energy: -257.702 where: short stacking energy: -121.116 Base-Backbone interact. energy: -0.331 local terms energy: -123.765068 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -19.665 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: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -371.480958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.480958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.480958 (E_RNA) where: Base-Base interactions energy: -254.823 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.313 local terms energy: -116.345284 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -20.979 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -358.968971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.968971 (E_RNA) where: Base-Base interactions energy: -244.934 where: short stacking energy: -105.788 Base-Backbone interact. energy: -0.431 local terms energy: -113.603559 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -19.509 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: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -367.201081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.201081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.201081 (E_RNA) where: Base-Base interactions energy: -256.236 where: short stacking energy: -110.883 Base-Backbone interact. energy: -0.598 local terms energy: -110.367358 where: bonds (distance) C4'-P energy: -16.912 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -14.617 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: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -324.405038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.405038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.405038 (E_RNA) where: Base-Base interactions energy: -220.229 where: short stacking energy: -92.844 Base-Backbone interact. energy: -0.008 local terms energy: -104.168649 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -291.169504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.169504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.169504 (E_RNA) where: Base-Base interactions energy: -197.332 where: short stacking energy: -83.826 Base-Backbone interact. energy: -0.285 local terms energy: -93.552496 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -20.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -125.199256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.199256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.199256 (E_RNA) where: Base-Base interactions energy: -49.972 where: short stacking energy: -49.972 Base-Backbone interact. energy: -0.353 local terms energy: -74.874436 where: bonds (distance) C4'-P energy: -17.445 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -7.768 tors. eta vs tors. theta energy: -4.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -121.877724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.877724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.877724 (E_RNA) where: Base-Base interactions energy: -48.381 where: short stacking energy: -36.238 Base-Backbone interact. energy: -1.095 local terms energy: -72.402335 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -17.282 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -8.489 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: 10, replica: 1 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -106.405108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.405108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.405108 (E_RNA) where: Base-Base interactions energy: -31.298 where: short stacking energy: -27.996 Base-Backbone interact. energy: -0.099 local terms energy: -75.007273 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.088 tors. eta vs tors. theta energy: -2.356 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: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -390.823857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.823857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.823857 (E_RNA) where: Base-Base interactions energy: -264.117 where: short stacking energy: -119.814 Base-Backbone interact. energy: -0.149 local terms energy: -126.557121 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -388.022728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.022728 (E_RNA) where: Base-Base interactions energy: -260.727 where: short stacking energy: -121.261 Base-Backbone interact. energy: -0.855 local terms energy: -126.441331 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -381.495903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.495903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.495903 (E_RNA) where: Base-Base interactions energy: -262.937 where: short stacking energy: -112.298 Base-Backbone interact. energy: -0.618 local terms energy: -117.941041 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -25.667 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -31.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -372.701243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.701243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.701243 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -109.686 Base-Backbone interact. energy: -0.273 local terms energy: -119.535596 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -33.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -333.227136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.227136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.227136 (E_RNA) where: Base-Base interactions energy: -226.639 where: short stacking energy: -88.677 Base-Backbone interact. energy: -0.309 local terms energy: -106.279189 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -24.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -351.219987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.219987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219987 (E_RNA) where: Base-Base interactions energy: -239.857 where: short stacking energy: -97.367 Base-Backbone interact. energy: -0.031 local terms energy: -111.332375 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -32.316 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: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -287.823497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.823497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.823497 (E_RNA) where: Base-Base interactions energy: -198.949 where: short stacking energy: -98.807 Base-Backbone interact. energy: -0.132 local terms energy: -88.742462 where: bonds (distance) C4'-P energy: -17.918 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -24.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -121.094075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.094075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.094075 (E_RNA) where: Base-Base interactions energy: -52.799 where: short stacking energy: -36.391 Base-Backbone interact. energy: 0.570 local terms energy: -68.864413 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -12.422 tors. eta vs tors. theta energy: 0.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -113.678086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.678086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.678086 (E_RNA) where: Base-Base interactions energy: -46.631 where: short stacking energy: -37.619 Base-Backbone interact. energy: -1.059 local terms energy: -65.988325 where: bonds (distance) C4'-P energy: -10.853 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -20.731 flat angles P-C4'-P energy: -16.537 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: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -111.121915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.121915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.121915 (E_RNA) where: Base-Base interactions energy: -39.751 where: short stacking energy: -39.751 Base-Backbone interact. energy: -1.573 local terms energy: -69.797927 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: 4.793 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: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.302286 (E_RNA) where: Base-Base interactions energy: -265.062 where: short stacking energy: -117.496 Base-Backbone interact. energy: -0.246 local terms energy: -127.994393 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -17.641 tors. eta vs tors. theta energy: -35.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -388.629226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629226 (E_RNA) where: Base-Base interactions energy: -262.297 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.416 local terms energy: -125.916959 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -17.313 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: 6 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -372.744279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.744279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.744279 (E_RNA) where: Base-Base interactions energy: -246.289 where: short stacking energy: -107.823 Base-Backbone interact. energy: -0.842 local terms energy: -125.612434 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -360.352189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.352189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.352189 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -107.827 Base-Backbone interact. energy: -0.002 local terms energy: -114.107154 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -319.930001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.930001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.930001 (E_RNA) where: Base-Base interactions energy: -217.793 where: short stacking energy: -91.398 Base-Backbone interact. energy: -0.150 local terms energy: -101.987694 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: -25.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -357.747950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.747950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.747950 (E_RNA) where: Base-Base interactions energy: -250.573 where: short stacking energy: -104.141 Base-Backbone interact. energy: -0.094 local terms energy: -107.080883 where: bonds (distance) C4'-P energy: -9.355 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -32.317 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: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -315.658331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.658331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.658331 (E_RNA) where: Base-Base interactions energy: -220.775 where: short stacking energy: -93.719 Base-Backbone interact. energy: 1.018 local terms energy: -95.901481 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -123.260428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.260428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.260428 (E_RNA) where: Base-Base interactions energy: -49.042 where: short stacking energy: -49.042 Base-Backbone interact. energy: -0.411 local terms energy: -73.806986 where: bonds (distance) C4'-P energy: -11.657 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -124.374694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374694 (E_RNA) where: Base-Base interactions energy: -47.373 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.829 local terms energy: -76.171900 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -104.137557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.137557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.137557 (E_RNA) where: Base-Base interactions energy: -34.004 where: short stacking energy: -34.004 Base-Backbone interact. energy: 0.482 local terms energy: -70.615550 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -18.753 flat angles P-C4'-P energy: -9.463 tors. eta vs tors. theta energy: -3.614 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: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -396.202406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.202406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.202406 (E_RNA) where: Base-Base interactions energy: -274.346 where: short stacking energy: -121.042 Base-Backbone interact. energy: -0.001 local terms energy: -121.855936 where: bonds (distance) C4'-P energy: -22.220 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -25.536 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -38.479 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: 2, replica: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -383.565681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.565681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.565681 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -122.750 Base-Backbone interact. energy: -0.014 local terms energy: -121.879769 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -20.852 flat angles P-C4'-P energy: -17.794 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: 3, replica: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -376.657200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.657200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.657200 (E_RNA) where: Base-Base interactions energy: -257.297 where: short stacking energy: -118.742 Base-Backbone interact. energy: 0.789 local terms energy: -120.148532 where: bonds (distance) C4'-P energy: -19.778 bonds (distance) P-C4' energy: -20.759 flat angles C4'-P-C4' energy: -26.446 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -367.184826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.184826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.184826 (E_RNA) where: Base-Base interactions energy: -249.797 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.296 local terms energy: -117.091434 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.959 flat angles C4'-P-C4' energy: -22.629 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -359.034415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.034415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.034415 (E_RNA) where: Base-Base interactions energy: -240.759 where: short stacking energy: -105.791 Base-Backbone interact. energy: -0.418 local terms energy: -117.857635 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -31.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -315.839657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.839657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.839657 (E_RNA) where: Base-Base interactions energy: -209.140 where: short stacking energy: -90.389 Base-Backbone interact. energy: -0.523 local terms energy: -106.176776 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -22.051 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -25.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -320.365200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.365200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.365200 (E_RNA) where: Base-Base interactions energy: -219.302 where: short stacking energy: -92.032 Base-Backbone interact. energy: -0.051 local terms energy: -101.012255 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.619 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -118.682836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.682836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.682836 (E_RNA) where: Base-Base interactions energy: -42.521 where: short stacking energy: -29.758 Base-Backbone interact. energy: -0.463 local terms energy: -75.699290 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -120.451682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.451682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.451682 (E_RNA) where: Base-Base interactions energy: -38.491 where: short stacking energy: -28.935 Base-Backbone interact. energy: -0.103 local terms energy: -81.858159 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -3.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -104.558632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.558632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.558632 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -33.210 Base-Backbone interact. energy: -0.357 local terms energy: -70.991499 where: bonds (distance) C4'-P energy: -19.798 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -18.791 flat angles P-C4'-P energy: -13.776 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: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -382.183793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183793 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -108.187 Base-Backbone interact. energy: -0.019 local terms energy: -121.044157 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -31.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -392.457231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.457231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.457231 (E_RNA) where: Base-Base interactions energy: -269.302 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.079 local terms energy: -123.076539 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.573 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: 2 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -385.750111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.750111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.750111 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -113.560 Base-Backbone interact. energy: -0.158 local terms energy: -123.541757 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -36.396 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: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -375.798131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.798131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.798131 (E_RNA) where: Base-Base interactions energy: -261.835 where: short stacking energy: -115.695 Base-Backbone interact. energy: -1.360 local terms energy: -112.603265 where: bonds (distance) C4'-P energy: -15.699 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -35.014 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: 5, replica: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -364.203869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.203869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.203869 (E_RNA) where: Base-Base interactions energy: -246.515 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.008 local terms energy: -117.681009 where: bonds (distance) C4'-P energy: -18.762 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -16.533 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: 6, replica: 5 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -339.571988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.571988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.571988 (E_RNA) where: Base-Base interactions energy: -230.688 where: short stacking energy: -96.530 Base-Backbone interact. energy: -0.090 local terms energy: -108.793072 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -17.987 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -28.776 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: 297 Temperature: 1.200000 Total energy: -288.392902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.392902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.392902 (E_RNA) where: Base-Base interactions energy: -196.107 where: short stacking energy: -80.491 Base-Backbone interact. energy: 0.133 local terms energy: -92.419166 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -14.021 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: 8, replica: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -124.775996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.775996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.775996 (E_RNA) where: Base-Base interactions energy: -46.698 where: short stacking energy: -46.698 Base-Backbone interact. energy: -0.512 local terms energy: -77.565691 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -9.788 tors. eta vs tors. theta energy: -5.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -110.678468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.678468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.678468 (E_RNA) where: Base-Base interactions energy: -33.358 where: short stacking energy: -28.464 Base-Backbone interact. energy: 2.998 local terms energy: -80.318041 where: bonds (distance) C4'-P energy: -21.147 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: 0.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -93.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -93.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -93.282630 (E_RNA) where: Base-Base interactions energy: -30.880 where: short stacking energy: -24.675 Base-Backbone interact. energy: -0.036 local terms energy: -62.365782 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: 8.032 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -389.036364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.036364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.036364 (E_RNA) where: Base-Base interactions energy: -268.250 where: short stacking energy: -122.197 Base-Backbone interact. energy: -0.001 local terms energy: -120.785018 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -20.356 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -37.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -370.315867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.315867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.315867 (E_RNA) where: Base-Base interactions energy: -254.518 where: short stacking energy: -105.584 Base-Backbone interact. energy: 0.099 local terms energy: -115.896141 where: bonds (distance) C4'-P energy: -25.654 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -29.596 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: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -373.326076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.326076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.326076 (E_RNA) where: Base-Base interactions energy: -254.632 where: short stacking energy: -106.559 Base-Backbone interact. energy: -0.072 local terms energy: -118.622658 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -366.180234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.180234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.180234 (E_RNA) where: Base-Base interactions energy: -250.425 where: short stacking energy: -104.587 Base-Backbone interact. energy: -0.194 local terms energy: -115.561218 where: bonds (distance) C4'-P energy: -18.598 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -359.665984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.665984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.665984 (E_RNA) where: Base-Base interactions energy: -245.509 where: short stacking energy: -104.429 Base-Backbone interact. energy: -0.525 local terms energy: -113.631541 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.662 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -16.844 tors. eta vs tors. theta energy: -33.198 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: 5 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -336.441582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.441582 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -95.414 Base-Backbone interact. energy: -0.316 local terms energy: -116.786517 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -32.421 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: 3 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -270.660798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.660798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.660798 (E_RNA) where: Base-Base interactions energy: -178.735 where: short stacking energy: -75.464 Base-Backbone interact. energy: -0.613 local terms energy: -91.312757 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -18.426 flat angles C4'-P-C4' energy: -19.690 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -19.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -117.658685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.658685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.658685 (E_RNA) where: Base-Base interactions energy: -42.519 where: short stacking energy: -41.722 Base-Backbone interact. energy: -0.063 local terms energy: -75.076667 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -16.347 flat angles C4'-P-C4' energy: -13.912 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -7.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -127.255218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.255218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.255218 (E_RNA) where: Base-Base interactions energy: -63.489 where: short stacking energy: -36.175 Base-Backbone interact. energy: -0.868 local terms energy: -62.898353 where: bonds (distance) C4'-P energy: -16.053 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -13.718 tors. eta vs tors. theta energy: 4.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -112.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.852346 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -27.766 Base-Backbone interact. energy: 0.372 local terms energy: -78.463401 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -390.782181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.782181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782181 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -115.806 Base-Backbone interact. energy: -0.024 local terms energy: -133.519304 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -25.108 flat angles C4'-P-C4' energy: -26.288 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -39.331 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: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -391.237391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.237391 (E_RNA) where: Base-Base interactions energy: -263.640 where: short stacking energy: -118.241 Base-Backbone interact. energy: -0.001 local terms energy: -127.597096 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -372.149234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.149234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.149234 (E_RNA) where: Base-Base interactions energy: -246.199 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.192 local terms energy: -125.758231 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -15.084 tors. eta vs tors. theta energy: -36.792 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: 2 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -372.175839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.175839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.175839 (E_RNA) where: Base-Base interactions energy: -256.787 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.018 local terms energy: -115.371208 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -16.589 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: 5, replica: 6 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -355.618932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.618932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.618932 (E_RNA) where: Base-Base interactions energy: -238.512 where: short stacking energy: -103.857 Base-Backbone interact. energy: -0.512 local terms energy: -116.594293 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -28.286 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -325.516022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.516022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.516022 (E_RNA) where: Base-Base interactions energy: -220.011 where: short stacking energy: -107.753 Base-Backbone interact. energy: -0.085 local terms energy: -105.420021 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -18.273 flat angles P-C4'-P energy: -12.749 tors. eta vs tors. theta energy: -31.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -285.885489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.885489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.885489 (E_RNA) where: Base-Base interactions energy: -192.151 where: short stacking energy: -78.133 Base-Backbone interact. energy: -1.596 local terms energy: -92.139200 where: bonds (distance) C4'-P energy: -13.951 bonds (distance) P-C4' energy: -19.902 flat angles C4'-P-C4' energy: -22.183 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -19.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -123.209850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.209850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.209850 (E_RNA) where: Base-Base interactions energy: -46.891 where: short stacking energy: -35.268 Base-Backbone interact. energy: 1.938 local terms energy: -78.256721 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -18.696 flat angles C4'-P-C4' energy: -20.125 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -4.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -122.428002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.428002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.428002 (E_RNA) where: Base-Base interactions energy: -51.668 where: short stacking energy: -42.725 Base-Backbone interact. energy: 0.007 local terms energy: -70.767422 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -17.295 flat angles C4'-P-C4' energy: -16.779 flat angles P-C4'-P energy: -13.459 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -107.309957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.309957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.309957 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -44.130 Base-Backbone interact. energy: -0.447 local terms energy: -60.290768 where: bonds (distance) C4'-P energy: -14.678 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -9.708 flat angles P-C4'-P energy: -11.555 tors. eta vs tors. theta energy: -4.907 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: 1, replica: 7 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -396.042108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.042108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.042108 (E_RNA) where: Base-Base interactions energy: -266.956 where: short stacking energy: -119.962 Base-Backbone interact. energy: -0.024 local terms energy: -129.061975 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -39.434 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: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -387.406221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.406221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.406221 (E_RNA) where: Base-Base interactions energy: -265.120 where: short stacking energy: -117.753 Base-Backbone interact. energy: -0.006 local terms energy: -122.280456 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -379.205397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.205397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.205397 (E_RNA) where: Base-Base interactions energy: -269.284 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.158 local terms energy: -109.764032 where: bonds (distance) C4'-P energy: -13.614 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -9.728 tors. eta vs tors. theta energy: -35.131 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: 2 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -360.701096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.701096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.701096 (E_RNA) where: Base-Base interactions energy: -235.328 where: short stacking energy: -105.539 Base-Backbone interact. energy: 0.265 local terms energy: -125.637288 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -32.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -363.804449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.804449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.804449 (E_RNA) where: Base-Base interactions energy: -251.706 where: short stacking energy: -103.530 Base-Backbone interact. energy: -0.019 local terms energy: -112.079681 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -21.945 flat angles P-C4'-P energy: -11.999 tors. eta vs tors. theta energy: -33.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -308.930398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.930398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.930398 (E_RNA) where: Base-Base interactions energy: -202.104 where: short stacking energy: -75.305 Base-Backbone interact. energy: -0.457 local terms energy: -106.369282 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -21.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -270.751402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.751402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.751402 (E_RNA) where: Base-Base interactions energy: -176.573 where: short stacking energy: -76.131 Base-Backbone interact. energy: -0.082 local terms energy: -94.096065 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -19.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -131.105647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.105647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.105647 (E_RNA) where: Base-Base interactions energy: -47.727 where: short stacking energy: -42.191 Base-Backbone interact. energy: 1.334 local terms energy: -84.712317 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -19.378 flat angles C4'-P-C4' energy: -15.776 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -11.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -121.597449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.597449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.597449 (E_RNA) where: Base-Base interactions energy: -44.293 where: short stacking energy: -28.999 Base-Backbone interact. energy: -0.722 local terms energy: -76.583204 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -14.641 flat angles P-C4'-P energy: -13.952 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -122.063246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.063246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.063246 (E_RNA) where: Base-Base interactions energy: -48.838 where: short stacking energy: -48.838 Base-Backbone interact. energy: 0.121 local terms energy: -73.346405 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -20.246 flat angles C4'-P-C4' energy: -14.362 flat angles P-C4'-P energy: -9.127 tors. eta vs tors. theta energy: -6.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -389.141168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141168 (E_RNA) where: Base-Base interactions energy: -264.673 where: short stacking energy: -120.752 Base-Backbone interact. energy: -0.216 local terms energy: -124.252319 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -17.536 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: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -391.702937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702937 (E_RNA) where: Base-Base interactions energy: -271.896 where: short stacking energy: -124.216 Base-Backbone interact. energy: -0.010 local terms energy: -119.796640 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -13.415 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -385.513325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.513325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.513325 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -125.004 Base-Backbone interact. energy: -0.280 local terms energy: -120.467828 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -362.207985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.207985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.207985 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -113.266 Base-Backbone interact. energy: -0.019 local terms energy: -109.921172 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -13.985 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -15.108 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: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -351.169157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.169157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.169157 (E_RNA) where: Base-Base interactions energy: -238.861 where: short stacking energy: -107.348 Base-Backbone interact. energy: 0.709 local terms energy: -113.016562 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -19.484 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -33.249 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: 301 Temperature: 1.150000 Total energy: -300.807861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.807861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.807861 (E_RNA) where: Base-Base interactions energy: -206.317 where: short stacking energy: -82.255 Base-Backbone interact. energy: -0.317 local terms energy: -94.172989 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -14.895 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: 301 Temperature: 1.200000 Total energy: -288.063092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.063092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.063092 (E_RNA) where: Base-Base interactions energy: -181.772 where: short stacking energy: -67.131 Base-Backbone interact. energy: -0.937 local terms energy: -105.353843 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -21.067 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -118.720476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.720476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.720476 (E_RNA) where: Base-Base interactions energy: -49.347 where: short stacking energy: -46.499 Base-Backbone interact. energy: -0.184 local terms energy: -69.189531 where: bonds (distance) C4'-P energy: -15.606 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -11.804 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: 9, replica: 4 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -118.980097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.980097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.980097 (E_RNA) where: Base-Base interactions energy: -53.968 where: short stacking energy: -31.550 Base-Backbone interact. energy: -1.519 local terms energy: -63.493349 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -14.877 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: 1.001 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -99.521570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.521570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.521570 (E_RNA) where: Base-Base interactions energy: -30.333 where: short stacking energy: -29.888 Base-Backbone interact. energy: -0.975 local terms energy: -68.213274 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -9.588 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -394.191625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.191625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.191625 (E_RNA) where: Base-Base interactions energy: -268.390 where: short stacking energy: -118.497 Base-Backbone interact. energy: -0.010 local terms energy: -125.790755 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -22.443 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -384.002627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.002627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.002627 (E_RNA) where: Base-Base interactions energy: -263.427 where: short stacking energy: -114.096 Base-Backbone interact. energy: -0.007 local terms energy: -120.568486 where: bonds (distance) C4'-P energy: -17.630 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -38.138 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: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -378.827955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.827955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.827955 (E_RNA) where: Base-Base interactions energy: -256.633 where: short stacking energy: -119.611 Base-Backbone interact. energy: -0.364 local terms energy: -121.830787 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -24.347 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -36.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -357.704821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.704821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.704821 (E_RNA) where: Base-Base interactions energy: -240.312 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.592 local terms energy: -116.800721 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -362.487570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.487570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.487570 (E_RNA) where: Base-Base interactions energy: -242.322 where: short stacking energy: -99.289 Base-Backbone interact. energy: 0.404 local terms energy: -120.569693 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -16.189 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -34.662 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: 5 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -304.720495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.720495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.720495 (E_RNA) where: Base-Base interactions energy: -196.724 where: short stacking energy: -81.788 Base-Backbone interact. energy: 2.879 local terms energy: -110.876253 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -26.451 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: 7, replica: 3 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -282.441137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.441137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.441137 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.150 local terms energy: -100.109583 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -22.627 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -18.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -123.173273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.173273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.173273 (E_RNA) where: Base-Base interactions energy: -52.949 where: short stacking energy: -39.367 Base-Backbone interact. energy: 0.035 local terms energy: -70.259177 where: bonds (distance) C4'-P energy: -14.167 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.651 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: 0.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -117.387319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.387319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.387319 (E_RNA) where: Base-Base interactions energy: -39.432 where: short stacking energy: -37.045 Base-Backbone interact. energy: -0.173 local terms energy: -77.783039 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -0.808 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: 10, replica: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -110.245481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.245481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.245481 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -31.831 Base-Backbone interact. energy: -0.335 local terms energy: -76.124294 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -11.283 flat angles P-C4'-P energy: -12.478 tors. eta vs tors. theta energy: -5.791 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -389.631651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.631651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.631651 (E_RNA) where: Base-Base interactions energy: -265.818 where: short stacking energy: -120.699 Base-Backbone interact. energy: -0.295 local terms energy: -123.518793 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -33.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -393.058951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.058951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.058951 (E_RNA) where: Base-Base interactions energy: -262.504 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.747 local terms energy: -129.808507 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -35.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -378.984171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.984171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.984171 (E_RNA) where: Base-Base interactions energy: -259.179 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.134 local terms energy: -119.671887 where: bonds (distance) C4'-P energy: -21.277 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -360.433437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433437 (E_RNA) where: Base-Base interactions energy: -238.014 where: short stacking energy: -107.438 Base-Backbone interact. energy: -0.388 local terms energy: -122.031906 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -34.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -362.285227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.285227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.285227 (E_RNA) where: Base-Base interactions energy: -249.231 where: short stacking energy: -107.428 Base-Backbone interact. energy: -0.059 local terms energy: -112.995325 where: bonds (distance) C4'-P energy: -14.125 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -33.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -323.310014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.310014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.310014 (E_RNA) where: Base-Base interactions energy: -222.583 where: short stacking energy: -90.319 Base-Backbone interact. energy: -0.109 local terms energy: -100.618400 where: bonds (distance) C4'-P energy: -17.826 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -23.767 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: 7, replica: 5 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -298.925194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.925194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.925194 (E_RNA) where: Base-Base interactions energy: -196.852 where: short stacking energy: -74.285 Base-Backbone interact. energy: -0.047 local terms energy: -102.026245 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -126.059103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.059103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.059103 (E_RNA) where: Base-Base interactions energy: -46.653 where: short stacking energy: -38.041 Base-Backbone interact. energy: -0.822 local terms energy: -78.584365 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -13.345 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: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -107.560671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.560671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.560671 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -34.114 Base-Backbone interact. energy: -0.232 local terms energy: -68.864632 where: bonds (distance) C4'-P energy: -20.030 bonds (distance) P-C4' energy: -17.511 flat angles C4'-P-C4' energy: -15.250 flat angles P-C4'-P energy: -7.737 tors. eta vs tors. theta energy: -8.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -106.569697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.569697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.569697 (E_RNA) where: Base-Base interactions energy: -50.225 where: short stacking energy: -43.898 Base-Backbone interact. energy: 0.283 local terms energy: -56.627933 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -13.244 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -4.008 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: 304 Temperature: 0.900000 Total energy: -402.453305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.453305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.453305 (E_RNA) where: Base-Base interactions energy: -280.157 where: short stacking energy: -126.156 Base-Backbone interact. energy: 0.734 local terms energy: -123.029570 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -387.543595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.543595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.543595 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -119.878 Base-Backbone interact. energy: -1.027 local terms energy: -126.131605 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -16.893 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: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -373.271254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.271254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.271254 (E_RNA) where: Base-Base interactions energy: -249.248 where: short stacking energy: -118.856 Base-Backbone interact. energy: 1.505 local terms energy: -125.528171 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -366.844124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.844124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.844124 (E_RNA) where: Base-Base interactions energy: -247.281 where: short stacking energy: -110.899 Base-Backbone interact. energy: 1.713 local terms energy: -121.276274 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -34.629 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: 5, replica: 6 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -372.619612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619612 (E_RNA) where: Base-Base interactions energy: -254.563 where: short stacking energy: -113.564 Base-Backbone interact. energy: -0.490 local terms energy: -117.566153 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -14.158 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -293.712782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.712782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.712782 (E_RNA) where: Base-Base interactions energy: -193.570 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.192 local terms energy: -99.950027 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -14.360 tors. eta vs tors. theta energy: -16.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -298.807314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.807314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.807314 (E_RNA) where: Base-Base interactions energy: -196.440 where: short stacking energy: -74.921 Base-Backbone interact. energy: -0.405 local terms energy: -101.963133 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -15.483 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: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -115.704178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.704178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.704178 (E_RNA) where: Base-Base interactions energy: -36.059 where: short stacking energy: -31.810 Base-Backbone interact. energy: -1.889 local terms energy: -77.756430 where: bonds (distance) C4'-P energy: -19.026 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -21.818 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -0.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -125.826904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.826904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.826904 (E_RNA) where: Base-Base interactions energy: -50.055 where: short stacking energy: -49.548 Base-Backbone interact. energy: -0.166 local terms energy: -75.605840 where: bonds (distance) C4'-P energy: -15.788 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -8.335 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: 1 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -112.223966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.223966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.223966 (E_RNA) where: Base-Base interactions energy: -40.343 where: short stacking energy: -40.343 Base-Backbone interact. energy: -1.173 local terms energy: -70.707608 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -17.275 flat angles C4'-P-C4' energy: -12.639 flat angles P-C4'-P energy: -11.801 tors. eta vs tors. theta energy: -6.184 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: 305 Temperature: 0.900000 Total energy: -399.480238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.480238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.480238 (E_RNA) where: Base-Base interactions energy: -275.474 where: short stacking energy: -126.172 Base-Backbone interact. energy: -0.016 local terms energy: -123.989954 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -14.039 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -390.416670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.416670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.416670 (E_RNA) where: Base-Base interactions energy: -264.000 where: short stacking energy: -119.667 Base-Backbone interact. energy: -0.006 local terms energy: -126.411119 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -17.290 tors. eta vs tors. theta energy: -38.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -383.423690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.423690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.423690 (E_RNA) where: Base-Base interactions energy: -259.542 where: short stacking energy: -117.384 Base-Backbone interact. energy: -0.063 local terms energy: -123.818777 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -15.690 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -368.588000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.588000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.588000 (E_RNA) where: Base-Base interactions energy: -255.487 where: short stacking energy: -114.234 Base-Backbone interact. energy: -0.280 local terms energy: -112.820253 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.348 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -31.272 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: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -362.290849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.290849 (E_RNA) where: Base-Base interactions energy: -244.211 where: short stacking energy: -114.893 Base-Backbone interact. energy: -0.012 local terms energy: -118.067424 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -20.238 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -324.460761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.460761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.460761 (E_RNA) where: Base-Base interactions energy: -213.021 where: short stacking energy: -90.295 Base-Backbone interact. energy: -0.174 local terms energy: -111.265885 where: bonds (distance) C4'-P energy: -26.801 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -26.936 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: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -289.042606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.042606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.042606 (E_RNA) where: Base-Base interactions energy: -193.156 where: short stacking energy: -77.918 Base-Backbone interact. energy: -0.282 local terms energy: -95.604143 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -17.658 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -19.292 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: 4 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -126.370073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.370073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.370073 (E_RNA) where: Base-Base interactions energy: -50.149 where: short stacking energy: -35.393 Base-Backbone interact. energy: -0.152 local terms energy: -76.069291 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -20.745 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -6.795 tors. eta vs tors. theta energy: -10.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -119.507997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.507997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.507997 (E_RNA) where: Base-Base interactions energy: -40.280 where: short stacking energy: -31.986 Base-Backbone interact. energy: -0.215 local terms energy: -79.012793 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -11.941 tors. eta vs tors. theta energy: -4.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -101.705417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.705417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.705417 (E_RNA) where: Base-Base interactions energy: -34.312 where: short stacking energy: -29.223 Base-Backbone interact. energy: -1.020 local terms energy: -66.372974 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -17.309 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: 2.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -393.592508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.592508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.592508 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -114.930 Base-Backbone interact. energy: 0.805 local terms energy: -124.936554 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -31.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -388.558156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.558156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.558156 (E_RNA) where: Base-Base interactions energy: -266.359 where: short stacking energy: -120.728 Base-Backbone interact. energy: -0.009 local terms energy: -122.189274 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -30.489 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -376.240858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.240858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.240858 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -113.019 Base-Backbone interact. energy: -0.683 local terms energy: -115.925479 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -372.946333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.946333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.946333 (E_RNA) where: Base-Base interactions energy: -254.054 where: short stacking energy: -118.265 Base-Backbone interact. energy: -1.457 local terms energy: -117.435217 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -361.800631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.800631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.800631 (E_RNA) where: Base-Base interactions energy: -238.350 where: short stacking energy: -102.358 Base-Backbone interact. energy: -0.002 local terms energy: -123.448888 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.111 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -32.164 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: 306 Temperature: 1.150000 Total energy: -321.915430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.915430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.915430 (E_RNA) where: Base-Base interactions energy: -215.921 where: short stacking energy: -83.748 Base-Backbone interact. energy: -0.017 local terms energy: -105.976763 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -18.732 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -14.808 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: 7, replica: 3 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -311.375464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.375464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.375464 (E_RNA) where: Base-Base interactions energy: -221.322 where: short stacking energy: -91.802 Base-Backbone interact. energy: 0.452 local terms energy: -90.505081 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -12.587 flat angles C4'-P-C4' energy: -21.366 flat angles P-C4'-P energy: -14.050 tors. eta vs tors. theta energy: -26.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -123.424521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.424521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.424521 (E_RNA) where: Base-Base interactions energy: -51.285 where: short stacking energy: -35.676 Base-Backbone interact. energy: -0.533 local terms energy: -71.606892 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -10.883 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: 9, replica: 9 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -128.510690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.510690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.510690 (E_RNA) where: Base-Base interactions energy: -52.474 where: short stacking energy: -43.654 Base-Backbone interact. energy: -0.223 local terms energy: -75.812986 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -21.207 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -5.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -114.586831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.586831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.586831 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -44.206 Base-Backbone interact. energy: -0.296 local terms energy: -68.571034 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -3.791 tors. eta vs tors. theta energy: -10.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -397.412027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.412027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412027 (E_RNA) where: Base-Base interactions energy: -266.829 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.710 local terms energy: -129.873078 where: bonds (distance) C4'-P energy: -20.896 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -38.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -391.828805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.828805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.828805 (E_RNA) where: Base-Base interactions energy: -266.752 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.000 local terms energy: -125.076875 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.503 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -17.158 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: 3, replica: 8 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -386.790433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.790433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.790433 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.321 local terms energy: -123.386310 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.313 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -375.151802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.151802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.151802 (E_RNA) where: Base-Base interactions energy: -255.183 where: short stacking energy: -114.034 Base-Backbone interact. energy: -0.005 local terms energy: -119.963838 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -380.374666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.374666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.374666 (E_RNA) where: Base-Base interactions energy: -254.029 where: short stacking energy: -112.570 Base-Backbone interact. energy: -0.852 local terms energy: -125.493438 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.113 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: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -317.359805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.359805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.359805 (E_RNA) where: Base-Base interactions energy: -208.388 where: short stacking energy: -94.882 Base-Backbone interact. energy: -0.225 local terms energy: -108.746901 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: -29.777 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: 307 Temperature: 1.200000 Total energy: -332.832433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.832433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.832433 (E_RNA) where: Base-Base interactions energy: -229.459 where: short stacking energy: -91.954 Base-Backbone interact. energy: -0.139 local terms energy: -103.234532 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.653 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -7.441 tors. eta vs tors. theta energy: -29.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -115.912596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.912596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.912596 (E_RNA) where: Base-Base interactions energy: -49.477 where: short stacking energy: -32.797 Base-Backbone interact. energy: -0.709 local terms energy: -65.727443 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -18.770 flat angles C4'-P-C4' energy: -15.112 flat angles P-C4'-P energy: -11.203 tors. eta vs tors. theta energy: -0.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -117.778038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.778038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.778038 (E_RNA) where: Base-Base interactions energy: -50.489 where: short stacking energy: -35.238 Base-Backbone interact. energy: -0.463 local terms energy: -66.826396 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -14.112 flat angles C4'-P-C4' energy: -19.302 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -0.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -109.705629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.705629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.705629 (E_RNA) where: Base-Base interactions energy: -39.499 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.542 local terms energy: -69.665426 where: bonds (distance) C4'-P energy: -15.795 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -15.492 flat angles P-C4'-P energy: -10.603 tors. eta vs tors. theta energy: -6.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -399.285681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.285681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.285681 (E_RNA) where: Base-Base interactions energy: -272.803 where: short stacking energy: -120.308 Base-Backbone interact. energy: -0.708 local terms energy: -125.775165 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.840 flat angles P-C4'-P energy: -20.161 tors. eta vs tors. theta energy: -33.973 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -381.132403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.132403 (E_RNA) where: Base-Base interactions energy: -262.465 where: short stacking energy: -118.204 Base-Backbone interact. energy: -0.723 local terms energy: -117.944287 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -33.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -382.629294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.629294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.629294 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -115.161 Base-Backbone interact. energy: -0.018 local terms energy: -126.992055 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -377.368510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.368510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.368510 (E_RNA) where: Base-Base interactions energy: -261.281 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.484 local terms energy: -115.603280 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -20.109 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -35.370 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: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -357.797408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.797408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.797408 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -100.891 Base-Backbone interact. energy: -0.283 local terms energy: -106.446930 where: bonds (distance) C4'-P energy: -17.680 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -323.064107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.064107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.064107 (E_RNA) where: Base-Base interactions energy: -211.169 where: short stacking energy: -84.258 Base-Backbone interact. energy: -0.706 local terms energy: -111.188711 where: bonds (distance) C4'-P energy: -15.759 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -27.173 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: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -302.606337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.606337 (E_RNA) where: Base-Base interactions energy: -209.149 where: short stacking energy: -77.419 Base-Backbone interact. energy: -0.504 local terms energy: -92.953408 where: bonds (distance) C4'-P energy: -13.658 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -11.872 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: 8, replica: 9 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -130.137798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.137798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.137798 (E_RNA) where: Base-Base interactions energy: -61.453 where: short stacking energy: -38.163 Base-Backbone interact. energy: 0.091 local terms energy: -68.775170 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -17.115 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -126.241281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.241281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.241281 (E_RNA) where: Base-Base interactions energy: -45.448 where: short stacking energy: -40.008 Base-Backbone interact. energy: -1.648 local terms energy: -79.144624 where: bonds (distance) C4'-P energy: -19.581 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -0.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -103.485337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.485337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.485337 (E_RNA) where: Base-Base interactions energy: -38.541 where: short stacking energy: -26.695 Base-Backbone interact. energy: -0.595 local terms energy: -64.348627 where: bonds (distance) C4'-P energy: -20.166 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -5.586 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: 309 Temperature: 0.900000 Total energy: -396.735029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.735029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.735029 (E_RNA) where: Base-Base interactions energy: -270.279 where: short stacking energy: -124.823 Base-Backbone interact. energy: -0.036 local terms energy: -126.420489 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -34.888 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: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -381.331819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.331819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.331819 (E_RNA) where: Base-Base interactions energy: -259.497 where: short stacking energy: -114.998 Base-Backbone interact. energy: -1.660 local terms energy: -120.174643 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -23.872 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -33.982 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: 309 Temperature: 1.000000 Total energy: -376.517185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.517185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.517185 (E_RNA) where: Base-Base interactions energy: -256.925 where: short stacking energy: -117.206 Base-Backbone interact. energy: -0.009 local terms energy: -119.583016 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -13.310 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: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -364.968986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.968986 (E_RNA) where: Base-Base interactions energy: -253.749 where: short stacking energy: -117.927 Base-Backbone interact. energy: -0.003 local terms energy: -111.217033 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -36.472 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: 8 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -362.149542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149542 (E_RNA) where: Base-Base interactions energy: -243.189 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.078 local terms energy: -118.882761 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -17.402 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -325.795801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.795801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.795801 (E_RNA) where: Base-Base interactions energy: -227.134 where: short stacking energy: -89.026 Base-Backbone interact. energy: -0.041 local terms energy: -98.621425 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -24.805 flat angles P-C4'-P energy: -12.403 tors. eta vs tors. theta energy: -25.377 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: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -315.515458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.515458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.515458 (E_RNA) where: Base-Base interactions energy: -217.382 where: short stacking energy: -93.577 Base-Backbone interact. energy: -0.995 local terms energy: -97.138646 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -18.780 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -27.801 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: 1 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -118.154222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.154222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.154222 (E_RNA) where: Base-Base interactions energy: -38.457 where: short stacking energy: -33.625 Base-Backbone interact. energy: 1.212 local terms energy: -80.908842 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -17.829 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -121.014165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.014165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.014165 (E_RNA) where: Base-Base interactions energy: -53.517 where: short stacking energy: -49.600 Base-Backbone interact. energy: 0.497 local terms energy: -67.994220 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -9.533 tors. eta vs tors. theta energy: -4.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -122.667226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.667226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.667226 (E_RNA) where: Base-Base interactions energy: -60.473 where: short stacking energy: -44.299 Base-Backbone interact. energy: 1.064 local terms energy: -63.257790 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -20.670 flat angles C4'-P-C4' energy: -14.845 flat angles P-C4'-P energy: -12.441 tors. eta vs tors. theta energy: 1.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -403.981560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.981560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.981560 (E_RNA) where: Base-Base interactions energy: -267.835 where: short stacking energy: -124.310 Base-Backbone interact. energy: -2.264 local terms energy: -133.882604 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -27.914 flat angles P-C4'-P energy: -22.349 tors. eta vs tors. theta energy: -38.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -387.324682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.324682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.324682 (E_RNA) where: Base-Base interactions energy: -264.859 where: short stacking energy: -120.730 Base-Backbone interact. energy: -0.064 local terms energy: -122.401674 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -20.372 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: 2 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -376.353700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.353700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.353700 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -110.964 Base-Backbone interact. energy: -0.613 local terms energy: -120.931884 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -18.291 tors. eta vs tors. theta energy: -36.476 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: 310 Temperature: 1.050000 Total energy: -363.065582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.065582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.065582 (E_RNA) where: Base-Base interactions energy: -258.055 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.025 local terms energy: -104.986117 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -31.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -350.755460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.755460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.755460 (E_RNA) where: Base-Base interactions energy: -244.022 where: short stacking energy: -95.150 Base-Backbone interact. energy: 1.603 local terms energy: -108.336913 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -347.169431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.169431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.169431 (E_RNA) where: Base-Base interactions energy: -243.613 where: short stacking energy: -101.853 Base-Backbone interact. energy: -0.045 local terms energy: -103.512167 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -17.926 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -11.698 tors. eta vs tors. theta energy: -32.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -295.962305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.962305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.962305 (E_RNA) where: Base-Base interactions energy: -199.936 where: short stacking energy: -80.914 Base-Backbone interact. energy: -0.195 local terms energy: -95.831841 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -27.137 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: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -137.812759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.812759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.812759 (E_RNA) where: Base-Base interactions energy: -68.488 where: short stacking energy: -42.087 Base-Backbone interact. energy: -0.498 local terms energy: -68.826732 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -17.205 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: 4.501 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: 4 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -108.717753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.717753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.717753 (E_RNA) where: Base-Base interactions energy: -44.144 where: short stacking energy: -35.249 Base-Backbone interact. energy: 1.500 local terms energy: -66.074045 where: bonds (distance) C4'-P energy: -17.652 bonds (distance) P-C4' energy: -19.555 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: -9.363 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: 10, replica: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -112.274493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274493 (E_RNA) where: Base-Base interactions energy: -42.019 where: short stacking energy: -25.869 Base-Backbone interact. energy: -0.810 local terms energy: -69.445017 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -22.648 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -12.290 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -396.720248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.720248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.720248 (E_RNA) where: Base-Base interactions energy: -261.804 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.001 local terms energy: -134.915135 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -396.251645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.251645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.251645 (E_RNA) where: Base-Base interactions energy: -266.874 where: short stacking energy: -119.935 Base-Backbone interact. energy: -0.025 local terms energy: -129.351959 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -37.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -381.396495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.396495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.396495 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -124.873 Base-Backbone interact. energy: -0.000 local terms energy: -120.482088 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -370.922905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.922905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.922905 (E_RNA) where: Base-Base interactions energy: -249.726 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.910 local terms energy: -120.287111 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -329.424998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.424998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.424998 (E_RNA) where: Base-Base interactions energy: -213.469 where: short stacking energy: -94.316 Base-Backbone interact. energy: 0.317 local terms energy: -116.272899 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -27.746 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: 6, replica: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -316.904836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.904836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.904836 (E_RNA) where: Base-Base interactions energy: -215.272 where: short stacking energy: -81.993 Base-Backbone interact. energy: -0.401 local terms energy: -101.231268 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -17.395 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -9.271 tors. eta vs tors. theta energy: -26.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -312.414277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.414277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.414277 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -88.999 Base-Backbone interact. energy: -0.159 local terms energy: -111.020867 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -26.323 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: 4 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -117.202531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.202531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.202531 (E_RNA) where: Base-Base interactions energy: -47.112 where: short stacking energy: -38.341 Base-Backbone interact. energy: -0.581 local terms energy: -69.509801 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -5.817 tors. eta vs tors. theta energy: -3.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -117.294986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294986 (E_RNA) where: Base-Base interactions energy: -47.074 where: short stacking energy: -31.983 Base-Backbone interact. energy: -0.215 local terms energy: -70.006227 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: 0.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -112.086900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.086900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.086900 (E_RNA) where: Base-Base interactions energy: -36.644 where: short stacking energy: -36.644 Base-Backbone interact. energy: -0.590 local terms energy: -74.852354 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -19.109 flat angles P-C4'-P energy: -7.940 tors. eta vs tors. theta energy: 0.331 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: 312 Temperature: 0.900000 Total energy: -394.783478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.783478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.783478 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -118.429 Base-Backbone interact. energy: -0.007 local terms energy: -118.131454 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -20.470 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.024 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -384.807442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.807442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.807442 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -112.941 Base-Backbone interact. energy: -0.174 local terms energy: -129.106839 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -26.262 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -36.092 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: 10 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -376.926669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.926669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.926669 (E_RNA) where: Base-Base interactions energy: -263.968 where: short stacking energy: -114.790 Base-Backbone interact. energy: -0.001 local terms energy: -112.957739 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -23.858 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -35.313 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: 2 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -369.350956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.350956 (E_RNA) where: Base-Base interactions energy: -248.706 where: short stacking energy: -110.806 Base-Backbone interact. energy: 0.482 local terms energy: -121.126804 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -35.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -319.626203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.626203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.626203 (E_RNA) where: Base-Base interactions energy: -208.162 where: short stacking energy: -87.236 Base-Backbone interact. energy: -0.186 local terms energy: -111.278075 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.611 tors. eta vs tors. theta energy: -26.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -316.571936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.571936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.571936 (E_RNA) where: Base-Base interactions energy: -212.787 where: short stacking energy: -96.430 Base-Backbone interact. energy: -0.149 local terms energy: -103.635643 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -27.274 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: 312 Temperature: 1.200000 Total energy: -294.529797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.529797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.529797 (E_RNA) where: Base-Base interactions energy: -191.317 where: short stacking energy: -85.859 Base-Backbone interact. energy: -0.826 local terms energy: -102.387173 where: bonds (distance) C4'-P energy: -13.711 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -23.614 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: 312 Temperature: 1.250000 Total energy: -133.278047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.278047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.278047 (E_RNA) where: Base-Base interactions energy: -59.776 where: short stacking energy: -47.404 Base-Backbone interact. energy: 1.636 local terms energy: -75.138616 where: bonds (distance) C4'-P energy: -19.544 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -19.572 flat angles P-C4'-P energy: -13.227 tors. eta vs tors. theta energy: 1.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -127.378783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.378783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.378783 (E_RNA) where: Base-Base interactions energy: -54.762 where: short stacking energy: -52.469 Base-Backbone interact. energy: -0.144 local terms energy: -72.472910 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -5.682 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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -112.695510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.695510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.695510 (E_RNA) where: Base-Base interactions energy: -41.226 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.130 local terms energy: -71.339795 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -19.658 flat angles P-C4'-P energy: -9.042 tors. eta vs tors. theta energy: -0.214 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: 7 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -394.074559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.074559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.074559 (E_RNA) where: Base-Base interactions energy: -266.345 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.293 local terms energy: -127.437081 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -17.743 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -387.914176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.914176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.914176 (E_RNA) where: Base-Base interactions energy: -267.810 where: short stacking energy: -118.841 Base-Backbone interact. energy: -0.492 local terms energy: -119.611831 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -38.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -376.129170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.129170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.129170 (E_RNA) where: Base-Base interactions energy: -252.665 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.002 local terms energy: -123.461964 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -36.981 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -376.845411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.845411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.845411 (E_RNA) where: Base-Base interactions energy: -256.077 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.003 local terms energy: -120.765210 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -17.271 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -19.952 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: 5, replica: 3 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -322.837860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.837860 (E_RNA) where: Base-Base interactions energy: -220.618 where: short stacking energy: -96.652 Base-Backbone interact. energy: -0.063 local terms energy: -102.156806 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -18.384 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -26.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -309.872669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.872669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.872669 (E_RNA) where: Base-Base interactions energy: -206.679 where: short stacking energy: -93.006 Base-Backbone interact. energy: -0.179 local terms energy: -103.014588 where: bonds (distance) C4'-P energy: -20.895 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -19.521 flat angles P-C4'-P energy: -14.001 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: 7, replica: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -299.968954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.968954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.968954 (E_RNA) where: Base-Base interactions energy: -198.446 where: short stacking energy: -88.966 Base-Backbone interact. energy: -0.090 local terms energy: -101.432027 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -23.402 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: 4 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -135.757761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.757761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.757761 (E_RNA) where: Base-Base interactions energy: -48.184 where: short stacking energy: -48.133 Base-Backbone interact. energy: -0.139 local terms energy: -87.435230 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -8.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -120.278142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.278142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.278142 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -32.366 Base-Backbone interact. energy: 1.822 local terms energy: -82.335705 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -7.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -104.176964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.176964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.176964 (E_RNA) where: Base-Base interactions energy: -39.862 where: short stacking energy: -22.457 Base-Backbone interact. energy: -0.763 local terms energy: -63.551874 where: bonds (distance) C4'-P energy: -22.081 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -8.760 flat angles P-C4'-P energy: -10.106 tors. eta vs tors. theta energy: -0.280 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: 314 Temperature: 0.900000 Total energy: -391.678261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.678261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.678261 (E_RNA) where: Base-Base interactions energy: -263.002 where: short stacking energy: -122.186 Base-Backbone interact. energy: -0.032 local terms energy: -128.644150 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -376.095009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.095009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.095009 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -109.152 Base-Backbone interact. energy: 1.238 local terms energy: -123.163054 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.169 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -378.660936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.660936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.660936 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -112.980 Base-Backbone interact. energy: -0.245 local terms energy: -123.759920 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -36.234 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: 314 Temperature: 1.050000 Total energy: -371.941252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.941252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.941252 (E_RNA) where: Base-Base interactions energy: -260.689 where: short stacking energy: -118.983 Base-Backbone interact. energy: -0.061 local terms energy: -111.191340 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -33.359 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: 3 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -321.414895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.414895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.414895 (E_RNA) where: Base-Base interactions energy: -220.293 where: short stacking energy: -95.608 Base-Backbone interact. energy: -0.687 local terms energy: -100.435428 where: bonds (distance) C4'-P energy: -19.777 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -14.264 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: 6, replica: 8 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -305.204552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.204552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.204552 (E_RNA) where: Base-Base interactions energy: -201.935 where: short stacking energy: -96.942 Base-Backbone interact. energy: -0.527 local terms energy: -102.741875 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -20.192 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -22.268 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: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -288.049087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.049087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.049087 (E_RNA) where: Base-Base interactions energy: -195.713 where: short stacking energy: -71.562 Base-Backbone interact. energy: -0.671 local terms energy: -91.665296 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -11.491 tors. eta vs tors. theta energy: -15.958 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: 4 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -113.005491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.005491 (E_RNA) where: Base-Base interactions energy: -38.173 where: short stacking energy: -33.429 Base-Backbone interact. energy: -0.227 local terms energy: -74.605371 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -142.171149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.171149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.171149 (E_RNA) where: Base-Base interactions energy: -70.519 where: short stacking energy: -57.311 Base-Backbone interact. energy: -0.017 local terms energy: -71.634596 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -14.951 flat angles C4'-P-C4' energy: -23.458 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -3.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -108.683428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.683428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.683428 (E_RNA) where: Base-Base interactions energy: -27.786 where: short stacking energy: -27.786 Base-Backbone interact. energy: -0.298 local terms energy: -80.599119 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.582 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: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -378.926692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.926692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.926692 (E_RNA) where: Base-Base interactions energy: -251.294 where: short stacking energy: -112.480 Base-Backbone interact. energy: -1.160 local terms energy: -126.472993 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -33.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -387.454660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.454660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.454660 (E_RNA) where: Base-Base interactions energy: -268.590 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.341 local terms energy: -118.523578 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -22.571 flat angles P-C4'-P energy: -17.677 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -382.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.076797 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -122.837 Base-Backbone interact. energy: -1.251 local terms energy: -118.400217 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -16.447 flat angles C4'-P-C4' energy: -29.112 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -37.411 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: 4, replica: 6 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -373.621802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621802 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -122.139 Base-Backbone interact. energy: -1.537 local terms energy: -116.073243 where: bonds (distance) C4'-P energy: -25.716 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -21.872 flat angles P-C4'-P energy: -13.135 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: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -325.855012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.855012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.855012 (E_RNA) where: Base-Base interactions energy: -217.350 where: short stacking energy: -90.644 Base-Backbone interact. energy: -0.138 local terms energy: -108.366922 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -22.194 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -21.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -310.835504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.835504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.835504 (E_RNA) where: Base-Base interactions energy: -212.524 where: short stacking energy: -83.137 Base-Backbone interact. energy: 0.441 local terms energy: -98.752022 where: bonds (distance) C4'-P energy: -16.814 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -311.009480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.009480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.009480 (E_RNA) where: Base-Base interactions energy: -205.115 where: short stacking energy: -95.423 Base-Backbone interact. energy: -0.842 local terms energy: -105.052762 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -24.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -120.957892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.957892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.957892 (E_RNA) where: Base-Base interactions energy: -44.127 where: short stacking energy: -43.545 Base-Backbone interact. energy: -0.141 local terms energy: -76.689129 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -1.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -117.797124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.797124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.797124 (E_RNA) where: Base-Base interactions energy: -51.381 where: short stacking energy: -35.829 Base-Backbone interact. energy: -0.461 local terms energy: -65.955414 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -11.723 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -4.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -102.474546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.474546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.474546 (E_RNA) where: Base-Base interactions energy: -42.079 where: short stacking energy: -26.492 Base-Backbone interact. energy: 1.472 local terms energy: -61.867790 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -12.144 flat angles P-C4'-P energy: -12.029 tors. eta vs tors. theta energy: 4.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -391.605448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.605448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.605448 (E_RNA) where: Base-Base interactions energy: -265.318 where: short stacking energy: -118.806 Base-Backbone interact. energy: -0.251 local terms energy: -126.036173 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -21.679 tors. eta vs tors. theta energy: -34.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -398.430276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.430276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.430276 (E_RNA) where: Base-Base interactions energy: -273.405 where: short stacking energy: -118.578 Base-Backbone interact. energy: -0.723 local terms energy: -124.302589 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.206 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: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -379.114953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.114953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.114953 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.368 local terms energy: -121.882528 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -35.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -370.241742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.241742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.241742 (E_RNA) where: Base-Base interactions energy: -252.713 where: short stacking energy: -110.436 Base-Backbone interact. energy: 1.198 local terms energy: -118.726314 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -17.963 tors. eta vs tors. theta energy: -34.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -326.009942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.009942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.009942 (E_RNA) where: Base-Base interactions energy: -216.195 where: short stacking energy: -101.745 Base-Backbone interact. energy: -0.022 local terms energy: -109.792762 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -25.122 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -299.188338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.188338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.188338 (E_RNA) where: Base-Base interactions energy: -212.614 where: short stacking energy: -78.150 Base-Backbone interact. energy: -0.218 local terms energy: -86.356413 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -15.261 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -19.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -340.680816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.680816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.680816 (E_RNA) where: Base-Base interactions energy: -229.429 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.306 local terms energy: -110.946223 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -28.704 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: 1 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -119.339145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.339145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.339145 (E_RNA) where: Base-Base interactions energy: -48.606 where: short stacking energy: -45.779 Base-Backbone interact. energy: 0.556 local terms energy: -71.289456 where: bonds (distance) C4'-P energy: -17.334 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -16.467 flat angles P-C4'-P energy: -16.332 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: 9 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -116.087988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.087988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.087988 (E_RNA) where: Base-Base interactions energy: -49.827 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.378 local terms energy: -65.883707 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 3.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -110.652117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.652117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.652117 (E_RNA) where: Base-Base interactions energy: -42.983 where: short stacking energy: -39.795 Base-Backbone interact. energy: -0.220 local terms energy: -67.448637 where: bonds (distance) C4'-P energy: -17.161 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -12.686 flat angles P-C4'-P energy: -16.828 tors. eta vs tors. theta energy: -3.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -390.905941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.905941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905941 (E_RNA) where: Base-Base interactions energy: -264.039 where: short stacking energy: -121.398 Base-Backbone interact. energy: -0.815 local terms energy: -126.051590 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -380.485742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.485742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.485742 (E_RNA) where: Base-Base interactions energy: -253.599 where: short stacking energy: -114.319 Base-Backbone interact. energy: -0.035 local terms energy: -126.851270 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -15.006 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -388.596502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.596502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.596502 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -116.445 Base-Backbone interact. energy: -0.403 local terms energy: -127.637806 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -365.336414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.336414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.336414 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -115.241 Base-Backbone interact. energy: 0.024 local terms energy: -108.165630 where: bonds (distance) C4'-P energy: -15.563 bonds (distance) P-C4' energy: -17.991 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -35.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -325.842768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.842768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.842768 (E_RNA) where: Base-Base interactions energy: -226.736 where: short stacking energy: -92.704 Base-Backbone interact. energy: -0.383 local terms energy: -98.724003 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -15.617 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.907 tors. eta vs tors. theta energy: -28.333 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: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -358.968372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.968372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.968372 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -102.138 Base-Backbone interact. energy: -0.202 local terms energy: -116.895630 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -292.815629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.815629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.815629 (E_RNA) where: Base-Base interactions energy: -187.270 where: short stacking energy: -82.915 Base-Backbone interact. energy: -0.072 local terms energy: -105.473546 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -112.739957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.739957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.739957 (E_RNA) where: Base-Base interactions energy: -44.978 where: short stacking energy: -33.677 Base-Backbone interact. energy: 0.324 local terms energy: -68.086039 where: bonds (distance) C4'-P energy: -13.822 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -13.319 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: 9 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -116.012084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.012084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.012084 (E_RNA) where: Base-Base interactions energy: -50.457 where: short stacking energy: -39.534 Base-Backbone interact. energy: 0.063 local terms energy: -65.617806 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -18.418 flat angles C4'-P-C4' energy: -15.487 flat angles P-C4'-P energy: -10.054 tors. eta vs tors. theta energy: 1.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.126830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.126830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.126830 (E_RNA) where: Base-Base interactions energy: -33.808 where: short stacking energy: -33.162 Base-Backbone interact. energy: -0.173 local terms energy: -74.145672 where: bonds (distance) C4'-P energy: -20.520 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.148 tors. eta vs tors. theta energy: -5.423 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: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -387.903015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.903015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.903015 (E_RNA) where: Base-Base interactions energy: -268.024 where: short stacking energy: -112.157 Base-Backbone interact. energy: 0.962 local terms energy: -120.840462 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -33.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -381.369232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369232 (E_RNA) where: Base-Base interactions energy: -253.847 where: short stacking energy: -119.435 Base-Backbone interact. energy: -0.034 local terms energy: -127.487806 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -37.786 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -370.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.289656 (E_RNA) where: Base-Base interactions energy: -254.137 where: short stacking energy: -107.786 Base-Backbone interact. energy: 0.034 local terms energy: -116.186608 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -14.428 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -373.331249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.331249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.331249 (E_RNA) where: Base-Base interactions energy: -253.006 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.024 local terms energy: -120.301801 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -38.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -365.140597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.140597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.140597 (E_RNA) where: Base-Base interactions energy: -250.063 where: short stacking energy: -114.314 Base-Backbone interact. energy: -0.003 local terms energy: -115.074351 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -335.501629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.501629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.501629 (E_RNA) where: Base-Base interactions energy: -222.003 where: short stacking energy: -99.332 Base-Backbone interact. energy: -0.269 local terms energy: -113.229596 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -18.724 tors. eta vs tors. theta energy: -26.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -299.060861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.060861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.060861 (E_RNA) where: Base-Base interactions energy: -202.270 where: short stacking energy: -81.929 Base-Backbone interact. energy: -0.322 local terms energy: -96.468405 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -13.280 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: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -118.842422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.842422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.842422 (E_RNA) where: Base-Base interactions energy: -43.273 where: short stacking energy: -43.273 Base-Backbone interact. energy: -0.212 local terms energy: -75.358146 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -8.912 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -112.516370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.516370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.516370 (E_RNA) where: Base-Base interactions energy: -39.489 where: short stacking energy: -24.125 Base-Backbone interact. energy: -0.414 local terms energy: -72.613470 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -16.501 flat angles C4'-P-C4' energy: -14.166 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -109.824954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.824954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.824954 (E_RNA) where: Base-Base interactions energy: -39.779 where: short stacking energy: -35.085 Base-Backbone interact. energy: -0.664 local terms energy: -69.382479 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -17.064 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -395.167878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.167878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.167878 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -119.437 Base-Backbone interact. energy: -0.002 local terms energy: -132.026512 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -38.770 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: 6 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -386.931541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.931541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.931541 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -120.126 Base-Backbone interact. energy: -1.020 local terms energy: -132.766603 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -27.877 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -38.482 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: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -379.564667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.564667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.564667 (E_RNA) where: Base-Base interactions energy: -261.490 where: short stacking energy: -116.254 Base-Backbone interact. energy: -0.523 local terms energy: -117.551694 where: bonds (distance) C4'-P energy: -24.117 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -370.730568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.730568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.730568 (E_RNA) where: Base-Base interactions energy: -254.094 where: short stacking energy: -111.700 Base-Backbone interact. energy: -0.333 local terms energy: -116.303713 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: -37.222 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: 319 Temperature: 1.100000 Total energy: -363.871766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.871766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.871766 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -107.376 Base-Backbone interact. energy: -0.294 local terms energy: -110.165531 where: bonds (distance) C4'-P energy: -19.084 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -32.917 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: 3 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -311.971245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.971245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.971245 (E_RNA) where: Base-Base interactions energy: -212.507 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.719 local terms energy: -98.745877 where: bonds (distance) C4'-P energy: -16.035 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -22.965 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -25.166 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: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -282.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.256574 (E_RNA) where: Base-Base interactions energy: -180.093 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.711 local terms energy: -102.875006 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -19.626 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -21.607 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: 4 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -114.948765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948765 (E_RNA) where: Base-Base interactions energy: -33.979 where: short stacking energy: -33.979 Base-Backbone interact. energy: -0.320 local terms energy: -80.649353 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -2.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -107.908179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.908179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.908179 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -27.079 Base-Backbone interact. energy: -1.062 local terms energy: -63.167423 where: bonds (distance) C4'-P energy: -15.812 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -11.155 tors. eta vs tors. theta energy: 4.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -106.131893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.131893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131893 (E_RNA) where: Base-Base interactions energy: -38.892 where: short stacking energy: -36.664 Base-Backbone interact. energy: -0.548 local terms energy: -66.692232 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -15.072 flat angles P-C4'-P energy: -8.821 tors. eta vs tors. theta energy: 2.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -401.541809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.541809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.541809 (E_RNA) where: Base-Base interactions energy: -273.317 where: short stacking energy: -124.583 Base-Backbone interact. energy: -0.307 local terms energy: -127.917794 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -39.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -380.713245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.713245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.713245 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -115.618 Base-Backbone interact. energy: -0.076 local terms energy: -119.578611 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -17.337 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -38.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -370.129149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.129149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.129149 (E_RNA) where: Base-Base interactions energy: -255.490 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.004 local terms energy: -114.635305 where: bonds (distance) C4'-P energy: -17.874 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -14.872 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: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -359.921100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.921100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.921100 (E_RNA) where: Base-Base interactions energy: -246.999 where: short stacking energy: -107.225 Base-Backbone interact. energy: -0.106 local terms energy: -112.816270 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -32.094 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: 8 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -350.072754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.072754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.072754 (E_RNA) where: Base-Base interactions energy: -236.806 where: short stacking energy: -101.380 Base-Backbone interact. energy: -0.010 local terms energy: -113.256040 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -14.396 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: 6, replica: 3 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -325.836784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.836784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.836784 (E_RNA) where: Base-Base interactions energy: -227.162 where: short stacking energy: -97.699 Base-Backbone interact. energy: -0.684 local terms energy: -97.990349 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -17.858 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -27.854 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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -281.827639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.827639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.827639 (E_RNA) where: Base-Base interactions energy: -184.643 where: short stacking energy: -72.911 Base-Backbone interact. energy: -0.279 local terms energy: -96.906313 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -20.822 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: -18.199 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: 4 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -112.123427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.123427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.123427 (E_RNA) where: Base-Base interactions energy: -46.161 where: short stacking energy: -31.415 Base-Backbone interact. energy: -0.609 local terms energy: -65.353296 where: bonds (distance) C4'-P energy: -14.961 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -124.470322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.470322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.470322 (E_RNA) where: Base-Base interactions energy: -42.073 where: short stacking energy: -28.000 Base-Backbone interact. energy: -0.253 local terms energy: -82.144034 where: bonds (distance) C4'-P energy: -18.119 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -18.859 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -5.494 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: 1 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -108.782203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.782203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.782203 (E_RNA) where: Base-Base interactions energy: -35.744 where: short stacking energy: -32.775 Base-Backbone interact. energy: -0.244 local terms energy: -72.794252 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -13.154 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -0.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -401.118872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.118872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.118872 (E_RNA) where: Base-Base interactions energy: -271.250 where: short stacking energy: -125.574 Base-Backbone interact. energy: -1.552 local terms energy: -128.316671 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.269 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -373.451881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451881 (E_RNA) where: Base-Base interactions energy: -257.904 where: short stacking energy: -111.808 Base-Backbone interact. energy: -0.170 local terms energy: -115.378227 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -25.539 flat angles P-C4'-P energy: -14.753 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: 3, replica: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -370.209229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.209229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.209229 (E_RNA) where: Base-Base interactions energy: -245.151 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.036 local terms energy: -125.021916 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -21.329 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.231 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: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -367.600347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.600347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.600347 (E_RNA) where: Base-Base interactions energy: -250.974 where: short stacking energy: -113.251 Base-Backbone interact. energy: -0.001 local terms energy: -116.626072 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -15.473 tors. eta vs tors. theta energy: -34.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -355.118548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.118548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.118548 (E_RNA) where: Base-Base interactions energy: -236.756 where: short stacking energy: -103.826 Base-Backbone interact. energy: -0.096 local terms energy: -118.265983 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -33.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -305.882103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.882103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.882103 (E_RNA) where: Base-Base interactions energy: -210.417 where: short stacking energy: -87.133 Base-Backbone interact. energy: -0.682 local terms energy: -94.783213 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -22.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -306.071939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.071939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.071939 (E_RNA) where: Base-Base interactions energy: -201.384 where: short stacking energy: -90.440 Base-Backbone interact. energy: -0.753 local terms energy: -103.934870 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -22.062 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -122.727769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.727769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.727769 (E_RNA) where: Base-Base interactions energy: -50.965 where: short stacking energy: -48.915 Base-Backbone interact. energy: -0.154 local terms energy: -71.609412 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -19.851 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -6.175 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: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -117.294943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.294943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.294943 (E_RNA) where: Base-Base interactions energy: -50.079 where: short stacking energy: -40.178 Base-Backbone interact. energy: 0.896 local terms energy: -68.112017 where: bonds (distance) C4'-P energy: -15.272 bonds (distance) P-C4' energy: -16.733 flat angles C4'-P-C4' energy: -18.491 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -0.460 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: 321 Temperature: 1.350000 Total energy: -109.327944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.327944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.327944 (E_RNA) where: Base-Base interactions energy: -38.630 where: short stacking energy: -37.159 Base-Backbone interact. energy: -0.341 local terms energy: -70.356833 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -1.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -388.169305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.169305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.169305 (E_RNA) where: Base-Base interactions energy: -264.188 where: short stacking energy: -121.264 Base-Backbone interact. energy: -0.573 local terms energy: -123.408375 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -25.691 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -385.789680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.789680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.789680 (E_RNA) where: Base-Base interactions energy: -264.140 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.223 local terms energy: -121.426723 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -14.416 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -381.700795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.700795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.700795 (E_RNA) where: Base-Base interactions energy: -256.251 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.791 local terms energy: -124.658694 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -35.001 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: 4, replica: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -361.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.564958 (E_RNA) where: Base-Base interactions energy: -243.937 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.006 local terms energy: -117.622428 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -32.550 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: 322 Temperature: 1.100000 Total energy: -311.502478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.502478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.502478 (E_RNA) where: Base-Base interactions energy: -201.167 where: short stacking energy: -91.486 Base-Backbone interact. energy: 0.782 local terms energy: -111.117472 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -19.620 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -26.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -351.266670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.266670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.266670 (E_RNA) where: Base-Base interactions energy: -244.745 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.061 local terms energy: -106.460138 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -13.356 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -294.435280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.435280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.435280 (E_RNA) where: Base-Base interactions energy: -206.283 where: short stacking energy: -86.390 Base-Backbone interact. energy: -0.291 local terms energy: -87.861588 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.002 flat angles C4'-P-C4' energy: -21.007 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -16.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -123.486897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.486897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.486897 (E_RNA) where: Base-Base interactions energy: -36.587 where: short stacking energy: -36.587 Base-Backbone interact. energy: -1.592 local terms energy: -85.308174 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -7.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -139.724428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.724428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.724428 (E_RNA) where: Base-Base interactions energy: -57.896 where: short stacking energy: -39.523 Base-Backbone interact. energy: -0.193 local terms energy: -81.635379 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -14.517 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -7.100 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.741391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.741391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.741391 (E_RNA) where: Base-Base interactions energy: -38.091 where: short stacking energy: -36.690 Base-Backbone interact. energy: -0.297 local terms energy: -70.353583 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -7.115 tors. eta vs tors. theta energy: -8.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -392.721589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.721589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.721589 (E_RNA) where: Base-Base interactions energy: -263.063 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.015 local terms energy: -129.643057 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -20.929 tors. eta vs tors. theta energy: -38.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -382.631967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.631967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.631967 (E_RNA) where: Base-Base interactions energy: -261.184 where: short stacking energy: -114.453 Base-Backbone interact. energy: -0.342 local terms energy: -121.105963 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -375.655860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.655860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.655860 (E_RNA) where: Base-Base interactions energy: -256.820 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.305 local terms energy: -118.530855 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -36.114 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: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -311.193202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.193202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.193202 (E_RNA) where: Base-Base interactions energy: -213.419 where: short stacking energy: -86.886 Base-Backbone interact. energy: -0.905 local terms energy: -96.868892 where: bonds (distance) C4'-P energy: -16.206 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -18.679 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -24.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -363.143773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.143773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.143773 (E_RNA) where: Base-Base interactions energy: -249.963 where: short stacking energy: -113.537 Base-Backbone interact. energy: -0.831 local terms energy: -112.349546 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -30.749 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -354.658215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.658215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.658215 (E_RNA) where: Base-Base interactions energy: -249.033 where: short stacking energy: -107.480 Base-Backbone interact. energy: -0.063 local terms energy: -105.562738 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -16.214 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -31.362 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: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -287.268021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.268021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.268021 (E_RNA) where: Base-Base interactions energy: -187.790 where: short stacking energy: -78.969 Base-Backbone interact. energy: 0.457 local terms energy: -99.935746 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -10.910 tors. eta vs tors. theta energy: -21.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -122.224699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.224699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.224699 (E_RNA) where: Base-Base interactions energy: -49.010 where: short stacking energy: -39.216 Base-Backbone interact. energy: -0.398 local terms energy: -72.817195 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -15.749 flat angles C4'-P-C4' energy: -20.196 flat angles P-C4'-P energy: -10.680 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -126.625816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.625816 (E_RNA) where: Base-Base interactions energy: -52.674 where: short stacking energy: -45.572 Base-Backbone interact. energy: -0.761 local terms energy: -73.191215 where: bonds (distance) C4'-P energy: -10.389 bonds (distance) P-C4' energy: -20.018 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -11.030 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: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -118.637337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.637337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.637337 (E_RNA) where: Base-Base interactions energy: -46.965 where: short stacking energy: -40.591 Base-Backbone interact. energy: -0.088 local terms energy: -71.584631 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -20.773 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -11.607 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: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -383.685461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.685461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.685461 (E_RNA) where: Base-Base interactions energy: -260.084 where: short stacking energy: -113.854 Base-Backbone interact. energy: -0.852 local terms energy: -122.748716 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.459 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -36.273 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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -378.541789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.541789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.541789 (E_RNA) where: Base-Base interactions energy: -262.358 where: short stacking energy: -117.895 Base-Backbone interact. energy: -0.009 local terms energy: -116.174643 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -16.453 tors. eta vs tors. theta energy: -31.470 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: 6 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -379.597186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.597186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.597186 (E_RNA) where: Base-Base interactions energy: -261.586 where: short stacking energy: -123.410 Base-Backbone interact. energy: -0.027 local terms energy: -117.984347 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -23.576 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.721 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: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -315.272928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.272928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.272928 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -83.008 Base-Backbone interact. energy: -0.204 local terms energy: -101.738734 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -9.472 tors. eta vs tors. theta energy: -19.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -348.757077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.757077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.757077 (E_RNA) where: Base-Base interactions energy: -237.941 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.377 local terms energy: -110.439170 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -20.201 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -339.308808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.308808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.308808 (E_RNA) where: Base-Base interactions energy: -237.939 where: short stacking energy: -99.059 Base-Backbone interact. energy: -1.015 local terms energy: -100.354812 where: bonds (distance) C4'-P energy: -15.900 bonds (distance) P-C4' energy: -15.390 flat angles C4'-P-C4' energy: -23.661 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -26.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -309.562538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.562538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.562538 (E_RNA) where: Base-Base interactions energy: -202.178 where: short stacking energy: -73.299 Base-Backbone interact. energy: -0.654 local terms energy: -106.731192 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -17.128 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -17.750 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: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -128.968491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.968491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.968491 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -38.318 Base-Backbone interact. energy: 0.147 local terms energy: -81.053109 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -14.530 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: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -108.647865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.647865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.647865 (E_RNA) where: Base-Base interactions energy: -35.965 where: short stacking energy: -29.663 Base-Backbone interact. energy: -1.419 local terms energy: -71.264439 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.863 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: 7.039 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: 10, replica: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -108.770060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.770060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.770060 (E_RNA) where: Base-Base interactions energy: -41.767 where: short stacking energy: -26.232 Base-Backbone interact. energy: -0.791 local terms energy: -66.211631 where: bonds (distance) C4'-P energy: -18.951 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -16.308 flat angles P-C4'-P energy: -11.297 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: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -387.183491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.183491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.183491 (E_RNA) where: Base-Base interactions energy: -259.900 where: short stacking energy: -119.805 Base-Backbone interact. energy: -0.330 local terms energy: -126.953916 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -17.756 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: 2, replica: 10 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -387.625017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.625017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.625017 (E_RNA) where: Base-Base interactions energy: -271.304 where: short stacking energy: -113.535 Base-Backbone interact. energy: -0.001 local terms energy: -116.319467 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -16.450 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -382.932430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.932430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.932430 (E_RNA) where: Base-Base interactions energy: -257.805 where: short stacking energy: -122.872 Base-Backbone interact. energy: -0.042 local terms energy: -125.085542 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -27.483 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -37.313 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: 8 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -366.463600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.463600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.463600 (E_RNA) where: Base-Base interactions energy: -250.513 where: short stacking energy: -112.141 Base-Backbone interact. energy: 0.012 local terms energy: -115.962546 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -15.197 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -32.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -314.145932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.145932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.145932 (E_RNA) where: Base-Base interactions energy: -208.217 where: short stacking energy: -77.258 Base-Backbone interact. energy: -0.867 local terms energy: -105.061676 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -21.225 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: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -354.703706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.703706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.703706 (E_RNA) where: Base-Base interactions energy: -251.960 where: short stacking energy: -110.025 Base-Backbone interact. energy: -0.047 local terms energy: -102.696063 where: bonds (distance) C4'-P energy: -11.274 bonds (distance) P-C4' energy: -19.086 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -35.625 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: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -285.970248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.970248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.970248 (E_RNA) where: Base-Base interactions energy: -196.805 where: short stacking energy: -82.907 Base-Backbone interact. energy: -1.372 local terms energy: -87.793251 where: bonds (distance) C4'-P energy: -18.623 bonds (distance) P-C4' energy: -14.923 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -16.949 tors. eta vs tors. theta energy: -18.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -133.458293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.458293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.458293 (E_RNA) where: Base-Base interactions energy: -62.612 where: short stacking energy: -34.707 Base-Backbone interact. energy: -1.433 local terms energy: -69.413402 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -7.121 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -122.538683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.538683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.538683 (E_RNA) where: Base-Base interactions energy: -48.284 where: short stacking energy: -45.656 Base-Backbone interact. energy: -0.183 local terms energy: -74.071753 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -16.272 flat angles P-C4'-P energy: -9.494 tors. eta vs tors. theta energy: -3.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -132.117808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.117808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.117808 (E_RNA) where: Base-Base interactions energy: -73.935 where: short stacking energy: -44.901 Base-Backbone interact. energy: 0.666 local terms energy: -58.848638 where: bonds (distance) C4'-P energy: -16.235 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -15.424 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: 1.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -398.901401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.901401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.901401 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.588 local terms energy: -121.967820 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -13.893 tors. eta vs tors. theta energy: -35.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -380.732499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.732499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.732499 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -119.676 Base-Backbone interact. energy: -0.048 local terms energy: -123.277608 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -36.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -385.526060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.526060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.526060 (E_RNA) where: Base-Base interactions energy: -267.037 where: short stacking energy: -119.800 Base-Backbone interact. energy: -0.633 local terms energy: -117.856495 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -19.209 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -378.134431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.134431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.134431 (E_RNA) where: Base-Base interactions energy: -261.545 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.001 local terms energy: -116.588691 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -37.943 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: 5, replica: 7 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -360.823773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.823773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.823773 (E_RNA) where: Base-Base interactions energy: -250.448 where: short stacking energy: -115.054 Base-Backbone interact. energy: -0.615 local terms energy: -109.760320 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -20.789 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -303.370079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.370079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.370079 (E_RNA) where: Base-Base interactions energy: -209.694 where: short stacking energy: -78.100 Base-Backbone interact. energy: -0.279 local terms energy: -93.397302 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.478 flat angles C4'-P-C4' energy: -21.568 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -21.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -303.921340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.921340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.921340 (E_RNA) where: Base-Base interactions energy: -213.425 where: short stacking energy: -84.647 Base-Backbone interact. energy: -0.032 local terms energy: -90.463953 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -15.758 flat angles C4'-P-C4' energy: -18.511 flat angles P-C4'-P energy: -13.428 tors. eta vs tors. theta energy: -23.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -147.334376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.334376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.334376 (E_RNA) where: Base-Base interactions energy: -64.065 where: short stacking energy: -44.682 Base-Backbone interact. energy: -0.350 local terms energy: -82.918514 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -4.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -128.901053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.901053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.901053 (E_RNA) where: Base-Base interactions energy: -65.086 where: short stacking energy: -38.581 Base-Backbone interact. energy: -0.068 local terms energy: -63.747521 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -12.433 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: 1.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -118.359328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.359328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.359328 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -40.422 Base-Backbone interact. energy: -0.136 local terms energy: -77.801646 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -7.961 tors. eta vs tors. theta energy: -10.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -385.134430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134430 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -121.381 Base-Backbone interact. energy: -0.004 local terms energy: -130.858283 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.576 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -385.527327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.527327 (E_RNA) where: Base-Base interactions energy: -260.768 where: short stacking energy: -112.215 Base-Backbone interact. energy: -0.003 local terms energy: -124.756919 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -34.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -377.370438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.370438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.370438 (E_RNA) where: Base-Base interactions energy: -258.304 where: short stacking energy: -110.344 Base-Backbone interact. energy: -0.919 local terms energy: -118.147303 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -26.833 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -377.538711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.538711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.538711 (E_RNA) where: Base-Base interactions energy: -256.184 where: short stacking energy: -114.853 Base-Backbone interact. energy: -0.084 local terms energy: -121.270757 where: bonds (distance) C4'-P energy: -19.405 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -34.694 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: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -368.256423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.256423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.256423 (E_RNA) where: Base-Base interactions energy: -249.058 where: short stacking energy: -107.590 Base-Backbone interact. energy: -0.038 local terms energy: -119.160461 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -32.292 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: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -314.482552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.482552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.482552 (E_RNA) where: Base-Base interactions energy: -214.228 where: short stacking energy: -82.752 Base-Backbone interact. energy: -0.190 local terms energy: -100.064201 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -21.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -286.353984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.353984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.353984 (E_RNA) where: Base-Base interactions energy: -200.662 where: short stacking energy: -72.242 Base-Backbone interact. energy: -0.228 local terms energy: -85.463284 where: bonds (distance) C4'-P energy: -14.738 bonds (distance) P-C4' energy: -16.574 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -18.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -140.369330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.369330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.369330 (E_RNA) where: Base-Base interactions energy: -73.817 where: short stacking energy: -48.642 Base-Backbone interact. energy: -0.267 local terms energy: -66.285193 where: bonds (distance) C4'-P energy: -14.824 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -18.529 flat angles P-C4'-P energy: -10.819 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: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -110.556216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.556216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.556216 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -29.207 Base-Backbone interact. energy: 0.786 local terms energy: -58.701861 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -15.294 flat angles C4'-P-C4' energy: -11.066 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: 5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -105.945883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.945883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.945883 (E_RNA) where: Base-Base interactions energy: -44.879 where: short stacking energy: -33.006 Base-Backbone interact. energy: 1.212 local terms energy: -62.279075 where: bonds (distance) C4'-P energy: -12.795 bonds (distance) P-C4' energy: -14.786 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -16.081 tors. eta vs tors. theta energy: 3.424 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -396.051274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.051274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.051274 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -119.872 Base-Backbone interact. energy: -0.181 local terms energy: -129.050334 where: bonds (distance) C4'-P energy: -24.466 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.048945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.048945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.048945 (E_RNA) where: Base-Base interactions energy: -269.290 where: short stacking energy: -112.337 Base-Backbone interact. energy: -0.290 local terms energy: -112.468993 where: bonds (distance) C4'-P energy: -17.466 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -19.065 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: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -376.131164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.131164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.131164 (E_RNA) where: Base-Base interactions energy: -256.712 where: short stacking energy: -121.776 Base-Backbone interact. energy: -0.007 local terms energy: -119.412412 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -21.471 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -14.133 tors. eta vs tors. theta energy: -37.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -370.988428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.988428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.988428 (E_RNA) where: Base-Base interactions energy: -253.209 where: short stacking energy: -105.223 Base-Backbone interact. energy: -0.265 local terms energy: -117.515236 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -19.496 tors. eta vs tors. theta energy: -28.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -364.741159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.741159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.741159 (E_RNA) where: Base-Base interactions energy: -247.056 where: short stacking energy: -111.596 Base-Backbone interact. energy: -0.578 local terms energy: -117.107816 where: bonds (distance) C4'-P energy: -18.158 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -32.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -334.240032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.240032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.240032 (E_RNA) where: Base-Base interactions energy: -218.360 where: short stacking energy: -104.195 Base-Backbone interact. energy: -0.401 local terms energy: -115.479005 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -289.067691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.067691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.067691 (E_RNA) where: Base-Base interactions energy: -194.985 where: short stacking energy: -81.027 Base-Backbone interact. energy: 0.206 local terms energy: -94.287963 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -21.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -127.376057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.376057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.376057 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -34.282 Base-Backbone interact. energy: -1.572 local terms energy: -79.870187 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -17.462 flat angles P-C4'-P energy: -17.152 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: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -120.411735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.411735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.411735 (E_RNA) where: Base-Base interactions energy: -45.706 where: short stacking energy: -38.679 Base-Backbone interact. energy: -0.377 local terms energy: -74.328735 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: 0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -104.756927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.756927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.756927 (E_RNA) where: Base-Base interactions energy: -39.179 where: short stacking energy: -38.725 Base-Backbone interact. energy: 1.747 local terms energy: -67.325050 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -12.492 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -386.808350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808350 (E_RNA) where: Base-Base interactions energy: -266.455 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.425 local terms energy: -119.928960 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -35.821 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -379.094801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.094801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.094801 (E_RNA) where: Base-Base interactions energy: -254.525 where: short stacking energy: -107.312 Base-Backbone interact. energy: -0.023 local terms energy: -124.547006 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -21.085 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -377.422558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.422558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.422558 (E_RNA) where: Base-Base interactions energy: -258.817 where: short stacking energy: -121.577 Base-Backbone interact. energy: -0.000 local terms energy: -118.605130 where: bonds (distance) C4'-P energy: -18.201 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -18.874 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: 4, replica: 2 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -362.034182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.034182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.034182 (E_RNA) where: Base-Base interactions energy: -233.260 where: short stacking energy: -99.274 Base-Backbone interact. energy: -0.318 local terms energy: -128.456386 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -31.447 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: 7 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -358.863117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.863117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.863117 (E_RNA) where: Base-Base interactions energy: -234.828 where: short stacking energy: -104.723 Base-Backbone interact. energy: 0.252 local terms energy: -124.286661 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -310.617734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.617734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.617734 (E_RNA) where: Base-Base interactions energy: -221.621 where: short stacking energy: -91.365 Base-Backbone interact. energy: -0.072 local terms energy: -88.923937 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -12.173 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -21.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -301.675882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.675882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.675882 (E_RNA) where: Base-Base interactions energy: -202.502 where: short stacking energy: -91.000 Base-Backbone interact. energy: -0.206 local terms energy: -98.967275 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.471 flat angles C4'-P-C4' energy: -22.329 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -24.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -127.404380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.404380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.404380 (E_RNA) where: Base-Base interactions energy: -47.046 where: short stacking energy: -42.479 Base-Backbone interact. energy: -1.312 local terms energy: -79.046264 where: bonds (distance) C4'-P energy: -15.375 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -27.275 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -1.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -119.618927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.618927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.618927 (E_RNA) where: Base-Base interactions energy: -45.819 where: short stacking energy: -45.819 Base-Backbone interact. energy: -0.194 local terms energy: -73.605761 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -15.904 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -10.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -112.909134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.909134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.909134 (E_RNA) where: Base-Base interactions energy: -44.198 where: short stacking energy: -19.165 Base-Backbone interact. energy: -0.538 local terms energy: -68.172973 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -13.218 flat angles P-C4'-P energy: -10.561 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: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -394.797224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.797224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.797224 (E_RNA) where: Base-Base interactions energy: -267.723 where: short stacking energy: -125.623 Base-Backbone interact. energy: 0.021 local terms energy: -127.094702 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -35.150 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: 10 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -385.925595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.925595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.925595 (E_RNA) where: Base-Base interactions energy: -260.757 where: short stacking energy: -109.500 Base-Backbone interact. energy: -0.472 local terms energy: -124.696833 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -16.623 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: 2 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -375.059204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.059204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.059204 (E_RNA) where: Base-Base interactions energy: -253.313 where: short stacking energy: -116.663 Base-Backbone interact. energy: 0.536 local terms energy: -122.281793 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -33.127 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: 330 Temperature: 1.050000 Total energy: -383.379643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.379643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.379643 (E_RNA) where: Base-Base interactions energy: -254.272 where: short stacking energy: -115.987 Base-Backbone interact. energy: -0.325 local terms energy: -128.782952 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -22.522 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -361.043823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.043823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.043823 (E_RNA) where: Base-Base interactions energy: -243.521 where: short stacking energy: -105.869 Base-Backbone interact. energy: -0.001 local terms energy: -117.521594 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -16.735 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: 6, replica: 5 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -326.030174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.030174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.030174 (E_RNA) where: Base-Base interactions energy: -219.289 where: short stacking energy: -93.889 Base-Backbone interact. energy: -0.096 local terms energy: -106.645208 where: bonds (distance) C4'-P energy: -17.098 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -30.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -296.066375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.066375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.066375 (E_RNA) where: Base-Base interactions energy: -198.359 where: short stacking energy: -87.247 Base-Backbone interact. energy: -0.654 local terms energy: -97.053169 where: bonds (distance) C4'-P energy: -16.169 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -128.433961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.433961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.433961 (E_RNA) where: Base-Base interactions energy: -56.936 where: short stacking energy: -45.277 Base-Backbone interact. energy: -0.348 local terms energy: -71.150029 where: bonds (distance) C4'-P energy: -13.273 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -9.543 tors. eta vs tors. theta energy: -4.874 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: 9, replica: 4 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -108.355460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.355460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.355460 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -33.455 Base-Backbone interact. energy: -0.312 local terms energy: -72.484465 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -19.882 flat angles C4'-P-C4' energy: -19.354 flat angles P-C4'-P energy: -12.290 tors. eta vs tors. theta energy: -3.944 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: 9 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -110.774167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.774167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774167 (E_RNA) where: Base-Base interactions energy: -48.697 where: short stacking energy: -37.649 Base-Backbone interact. energy: -0.516 local terms energy: -61.561221 where: bonds (distance) C4'-P energy: -11.802 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -11.276 tors. eta vs tors. theta energy: -1.178 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: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -402.407999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.407999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.407999 (E_RNA) where: Base-Base interactions energy: -269.498 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.001 local terms energy: -132.909421 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -18.495 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: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -382.120048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.120048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.120048 (E_RNA) where: Base-Base interactions energy: -259.360 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.108 local terms energy: -122.652729 where: bonds (distance) C4'-P energy: -19.611 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -370.893521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.893521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.893521 (E_RNA) where: Base-Base interactions energy: -253.235 where: short stacking energy: -114.276 Base-Backbone interact. energy: -0.073 local terms energy: -117.585842 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -378.315338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.315338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.315338 (E_RNA) where: Base-Base interactions energy: -259.705 where: short stacking energy: -119.280 Base-Backbone interact. energy: -0.002 local terms energy: -118.608247 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -18.512 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -367.596944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.596944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.596944 (E_RNA) where: Base-Base interactions energy: -250.537 where: short stacking energy: -118.800 Base-Backbone interact. energy: -0.285 local terms energy: -116.775015 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -15.503 tors. eta vs tors. theta energy: -34.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -329.887933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.887933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.887933 (E_RNA) where: Base-Base interactions energy: -224.617 where: short stacking energy: -88.188 Base-Backbone interact. energy: -0.311 local terms energy: -104.960522 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -19.587 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -27.061 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: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -271.156430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.156430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.156430 (E_RNA) where: Base-Base interactions energy: -184.094 where: short stacking energy: -74.521 Base-Backbone interact. energy: -1.168 local terms energy: -85.894316 where: bonds (distance) C4'-P energy: -15.127 bonds (distance) P-C4' energy: -17.673 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -17.216 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: 331 Temperature: 1.250000 Total energy: -124.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.016070 (E_RNA) where: Base-Base interactions energy: -47.169 where: short stacking energy: -40.372 Base-Backbone interact. energy: 1.650 local terms energy: -78.497875 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: 1.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -128.844461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.844461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.844461 (E_RNA) where: Base-Base interactions energy: -52.365 where: short stacking energy: -38.160 Base-Backbone interact. energy: 0.211 local terms energy: -76.689956 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: 0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -101.222342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.222342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.222342 (E_RNA) where: Base-Base interactions energy: -42.560 where: short stacking energy: -31.283 Base-Backbone interact. energy: -1.107 local terms energy: -57.555185 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -10.521 flat angles C4'-P-C4' energy: -22.778 flat angles P-C4'-P energy: -6.707 tors. eta vs tors. theta energy: 3.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -391.010504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010504 (E_RNA) where: Base-Base interactions energy: -270.512 where: short stacking energy: -123.850 Base-Backbone interact. energy: -0.178 local terms energy: -120.320122 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -35.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -391.580443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.580443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.580443 (E_RNA) where: Base-Base interactions energy: -271.154 where: short stacking energy: -128.393 Base-Backbone interact. energy: -0.002 local terms energy: -120.424468 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -33.439 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: 332 Temperature: 1.000000 Total energy: -387.368653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.368653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.368653 (E_RNA) where: Base-Base interactions energy: -267.971 where: short stacking energy: -119.551 Base-Backbone interact. energy: -0.053 local terms energy: -119.345214 where: bonds (distance) C4'-P energy: -16.728 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -20.066 tors. eta vs tors. theta energy: -34.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -376.496530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496530 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -116.405 Base-Backbone interact. energy: -0.117 local terms energy: -121.840026 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -17.695 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: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -372.546954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.546954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.546954 (E_RNA) where: Base-Base interactions energy: -262.573 where: short stacking energy: -110.620 Base-Backbone interact. energy: 0.992 local terms energy: -110.966006 where: bonds (distance) C4'-P energy: -17.038 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -315.478205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.478205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.478205 (E_RNA) where: Base-Base interactions energy: -219.760 where: short stacking energy: -86.602 Base-Backbone interact. energy: 0.781 local terms energy: -96.498982 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -20.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -280.124584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.124584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.124584 (E_RNA) where: Base-Base interactions energy: -185.350 where: short stacking energy: -77.874 Base-Backbone interact. energy: 0.725 local terms energy: -95.499293 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -22.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -114.842246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.842246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.842246 (E_RNA) where: Base-Base interactions energy: -44.844 where: short stacking energy: -26.986 Base-Backbone interact. energy: 0.215 local terms energy: -70.214085 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -2.282 tors. eta vs tors. theta energy: 0.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -119.289220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.289220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.289220 (E_RNA) where: Base-Base interactions energy: -53.014 where: short stacking energy: -46.139 Base-Backbone interact. energy: 0.417 local terms energy: -66.691932 where: bonds (distance) C4'-P energy: -11.926 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -4.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -112.542657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.542657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.542657 (E_RNA) where: Base-Base interactions energy: -41.724 where: short stacking energy: -32.167 Base-Backbone interact. energy: -0.437 local terms energy: -70.381658 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.333 flat angles C4'-P-C4' energy: -21.023 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -0.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -396.136953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.136953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.136953 (E_RNA) where: Base-Base interactions energy: -266.827 where: short stacking energy: -116.050 Base-Backbone interact. energy: -0.082 local terms energy: -129.228232 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -389.137665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.137665 (E_RNA) where: Base-Base interactions energy: -268.313 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.611 local terms energy: -120.212811 where: bonds (distance) C4'-P energy: -17.911 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -379.646015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.646015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.646015 (E_RNA) where: Base-Base interactions energy: -260.568 where: short stacking energy: -112.575 Base-Backbone interact. energy: -0.216 local terms energy: -118.861671 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -34.030 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: 4, replica: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -379.574383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.574383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.574383 (E_RNA) where: Base-Base interactions energy: -260.582 where: short stacking energy: -115.410 Base-Backbone interact. energy: -0.090 local terms energy: -118.903144 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.269 flat angles P-C4'-P energy: -19.074 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -366.579121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579121 (E_RNA) where: Base-Base interactions energy: -250.169 where: short stacking energy: -107.908 Base-Backbone interact. energy: -0.094 local terms energy: -116.315580 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -18.913 tors. eta vs tors. theta energy: -33.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -336.048965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.048965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.048965 (E_RNA) where: Base-Base interactions energy: -234.049 where: short stacking energy: -89.170 Base-Backbone interact. energy: -0.141 local terms energy: -101.859017 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -18.641 flat angles C4'-P-C4' energy: -17.375 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -26.593 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: 3 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -281.100157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.100157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.100157 (E_RNA) where: Base-Base interactions energy: -188.136 where: short stacking energy: -84.653 Base-Backbone interact. energy: -0.096 local terms energy: -92.867868 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -23.738 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -21.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -129.946957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.946957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.946957 (E_RNA) where: Base-Base interactions energy: -46.136 where: short stacking energy: -36.442 Base-Backbone interact. energy: -0.230 local terms energy: -83.581468 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -16.911 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -6.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -116.311774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.311774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.311774 (E_RNA) where: Base-Base interactions energy: -39.131 where: short stacking energy: -39.003 Base-Backbone interact. energy: -0.227 local terms energy: -76.953564 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -18.076 flat angles P-C4'-P energy: -5.471 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: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -112.158529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.158529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.158529 (E_RNA) where: Base-Base interactions energy: -46.450 where: short stacking energy: -36.677 Base-Backbone interact. energy: -1.332 local terms energy: -64.376062 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -9.949 tors. eta vs tors. theta energy: 0.682 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: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -392.783992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.783992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.783992 (E_RNA) where: Base-Base interactions energy: -269.188 where: short stacking energy: -117.388 Base-Backbone interact. energy: -0.587 local terms energy: -123.008543 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -384.021094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.021094 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -113.793 Base-Backbone interact. energy: -0.128 local terms energy: -119.332682 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -30.411 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: 10 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -378.528730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.528730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.528730 (E_RNA) where: Base-Base interactions energy: -257.481 where: short stacking energy: -111.893 Base-Backbone interact. energy: -0.003 local terms energy: -121.044685 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -372.855224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.855224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.855224 (E_RNA) where: Base-Base interactions energy: -253.445 where: short stacking energy: -113.299 Base-Backbone interact. energy: -0.057 local terms energy: -119.353291 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -19.622 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -31.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -370.825723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.825723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.825723 (E_RNA) where: Base-Base interactions energy: -260.529 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.330 local terms energy: -109.966682 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -17.916 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -33.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -311.370964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.370964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.370964 (E_RNA) where: Base-Base interactions energy: -206.988 where: short stacking energy: -86.531 Base-Backbone interact. energy: -0.412 local terms energy: -103.971021 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -15.097 tors. eta vs tors. theta energy: -23.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -285.257639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.257639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.257639 (E_RNA) where: Base-Base interactions energy: -197.016 where: short stacking energy: -78.645 Base-Backbone interact. energy: 2.431 local terms energy: -90.672614 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -18.119 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -25.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -147.407356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.407356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.407356 (E_RNA) where: Base-Base interactions energy: -69.460 where: short stacking energy: -42.300 Base-Backbone interact. energy: -1.342 local terms energy: -76.605387 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -8.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -113.391947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.391947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.391947 (E_RNA) where: Base-Base interactions energy: -44.534 where: short stacking energy: -44.534 Base-Backbone interact. energy: -0.222 local terms energy: -68.635316 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -7.207 tors. eta vs tors. theta energy: -2.197 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: 4 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -119.017049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.017049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.017049 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -36.399 Base-Backbone interact. energy: -0.249 local terms energy: -76.787556 where: bonds (distance) C4'-P energy: -18.299 bonds (distance) P-C4' energy: -20.673 flat angles C4'-P-C4' energy: -15.851 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -398.869567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.869567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.869567 (E_RNA) where: Base-Base interactions energy: -268.466 where: short stacking energy: -118.176 Base-Backbone interact. energy: 2.560 local terms energy: -132.963839 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -35.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -388.865033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.865033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.865033 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.322 local terms energy: -128.461912 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.376 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -365.003643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.003643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.003643 (E_RNA) where: Base-Base interactions energy: -253.659 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.041 local terms energy: -111.303459 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -14.072 tors. eta vs tors. theta energy: -31.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -371.329861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.329861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.329861 (E_RNA) where: Base-Base interactions energy: -258.550 where: short stacking energy: -109.026 Base-Backbone interact. energy: -0.044 local terms energy: -112.735916 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -16.876 tors. eta vs tors. theta energy: -31.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -367.850473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.850473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.850473 (E_RNA) where: Base-Base interactions energy: -250.322 where: short stacking energy: -108.010 Base-Backbone interact. energy: -0.083 local terms energy: -117.445396 where: bonds (distance) C4'-P energy: -24.304 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -320.207999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.207999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.207999 (E_RNA) where: Base-Base interactions energy: -209.871 where: short stacking energy: -82.249 Base-Backbone interact. energy: -0.227 local terms energy: -110.110053 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -24.593 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: 3 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -261.113349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.113349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.113349 (E_RNA) where: Base-Base interactions energy: -171.039 where: short stacking energy: -74.289 Base-Backbone interact. energy: -0.434 local terms energy: -89.640066 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -17.543 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -17.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -122.229705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.229705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.229705 (E_RNA) where: Base-Base interactions energy: -52.738 where: short stacking energy: -45.647 Base-Backbone interact. energy: -0.173 local terms energy: -69.318990 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -11.034 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -5.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -114.088149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.088149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.088149 (E_RNA) where: Base-Base interactions energy: -51.683 where: short stacking energy: -32.266 Base-Backbone interact. energy: -0.172 local terms energy: -62.232560 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -11.562 flat angles P-C4'-P energy: -11.052 tors. eta vs tors. theta energy: 2.993 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: 10, replica: 4 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -135.945840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.945840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.945840 (E_RNA) where: Base-Base interactions energy: -69.850 where: short stacking energy: -38.973 Base-Backbone interact. energy: -0.609 local terms energy: -65.487015 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -15.997 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -2.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -396.706875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.706875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.706875 (E_RNA) where: Base-Base interactions energy: -267.995 where: short stacking energy: -118.746 Base-Backbone interact. energy: -1.740 local terms energy: -126.971925 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -20.765 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: 7 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -392.604920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.604920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.604920 (E_RNA) where: Base-Base interactions energy: -276.320 where: short stacking energy: -123.685 Base-Backbone interact. energy: -0.557 local terms energy: -115.728635 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -375.428413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.428413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.428413 (E_RNA) where: Base-Base interactions energy: -256.821 where: short stacking energy: -110.564 Base-Backbone interact. energy: -0.354 local terms energy: -118.252732 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -18.348 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -33.295 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: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -375.638575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.638575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.638575 (E_RNA) where: Base-Base interactions energy: -256.228 where: short stacking energy: -117.707 Base-Backbone interact. energy: -0.051 local terms energy: -119.359968 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -34.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -360.934848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.934848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.934848 (E_RNA) where: Base-Base interactions energy: -241.432 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.047 local terms energy: -119.455740 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -34.207 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: 336 Temperature: 1.150000 Total energy: -320.403207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.403207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.403207 (E_RNA) where: Base-Base interactions energy: -213.871 where: short stacking energy: -79.664 Base-Backbone interact. energy: -0.783 local terms energy: -105.748784 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -13.565 tors. eta vs tors. theta energy: -27.124 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: 3 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -216.908818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.908818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.908818 (E_RNA) where: Base-Base interactions energy: -123.743 where: short stacking energy: -56.887 Base-Backbone interact. energy: -0.015 local terms energy: -93.150985 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -14.434 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: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -148.997226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.997226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.997226 (E_RNA) where: Base-Base interactions energy: -80.394 where: short stacking energy: -41.271 Base-Backbone interact. energy: -0.074 local terms energy: -68.528664 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -18.923 flat angles P-C4'-P energy: 0.145 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: 336 Temperature: 1.300000 Total energy: -112.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.187576 (E_RNA) where: Base-Base interactions energy: -43.131 where: short stacking energy: -37.096 Base-Backbone interact. energy: -1.202 local terms energy: -67.854708 where: bonds (distance) C4'-P energy: -16.817 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -18.875 flat angles P-C4'-P energy: -13.939 tors. eta vs tors. theta energy: 0.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -108.868908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.868908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.868908 (E_RNA) where: Base-Base interactions energy: -40.449 where: short stacking energy: -38.277 Base-Backbone interact. energy: 2.904 local terms energy: -71.324376 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -13.841 flat angles P-C4'-P energy: -4.404 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -391.793749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.793749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.793749 (E_RNA) where: Base-Base interactions energy: -261.928 where: short stacking energy: -110.515 Base-Backbone interact. energy: -0.162 local terms energy: -129.703972 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -401.037160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.037160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.037160 (E_RNA) where: Base-Base interactions energy: -270.219 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.754 local terms energy: -130.064021 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -374.554922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.554922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.554922 (E_RNA) where: Base-Base interactions energy: -256.535 where: short stacking energy: -113.913 Base-Backbone interact. energy: 0.843 local terms energy: -118.862925 where: bonds (distance) C4'-P energy: -22.646 bonds (distance) P-C4' energy: -23.664 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -30.714 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -376.990019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990019 (E_RNA) where: Base-Base interactions energy: -246.824 where: short stacking energy: -111.104 Base-Backbone interact. energy: -0.285 local terms energy: -129.880491 where: bonds (distance) C4'-P energy: -26.051 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -21.182 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -357.337664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.337664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.337664 (E_RNA) where: Base-Base interactions energy: -245.962 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.014 local terms energy: -111.361806 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -11.220 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: 6, replica: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -333.690957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.690957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.690957 (E_RNA) where: Base-Base interactions energy: -223.166 where: short stacking energy: -91.680 Base-Backbone interact. energy: -0.406 local terms energy: -110.119193 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -11.728 tors. eta vs tors. theta energy: -32.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -229.164450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.164450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.164450 (E_RNA) where: Base-Base interactions energy: -144.710 where: short stacking energy: -72.305 Base-Backbone interact. energy: -0.594 local terms energy: -83.860138 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -8.926 tors. eta vs tors. theta energy: -16.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -173.161873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.161873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.161873 (E_RNA) where: Base-Base interactions energy: -94.443 where: short stacking energy: -44.166 Base-Backbone interact. energy: -1.176 local terms energy: -77.543200 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -5.218 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: 337 Temperature: 1.300000 Total energy: -105.639020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.639020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.639020 (E_RNA) where: Base-Base interactions energy: -34.337 where: short stacking energy: -23.255 Base-Backbone interact. energy: -0.112 local terms energy: -71.190302 where: bonds (distance) C4'-P energy: -23.848 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -9.269 tors. eta vs tors. theta energy: 1.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -110.832882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.832882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.832882 (E_RNA) where: Base-Base interactions energy: -43.689 where: short stacking energy: -37.776 Base-Backbone interact. energy: -0.446 local terms energy: -66.698712 where: bonds (distance) C4'-P energy: -20.692 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -14.352 flat angles P-C4'-P energy: -6.271 tors. eta vs tors. theta energy: -5.555 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: 338 Temperature: 0.900000 Total energy: -390.752369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.752369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.752369 (E_RNA) where: Base-Base interactions energy: -267.671 where: short stacking energy: -119.192 Base-Backbone interact. energy: -0.001 local terms energy: -123.080686 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -18.384 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: 2, replica: 10 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -385.761374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.761374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.761374 (E_RNA) where: Base-Base interactions energy: -259.664 where: short stacking energy: -122.012 Base-Backbone interact. energy: -1.118 local terms energy: -124.979572 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -375.136120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.136120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.136120 (E_RNA) where: Base-Base interactions energy: -256.739 where: short stacking energy: -114.965 Base-Backbone interact. energy: -0.604 local terms energy: -117.793128 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -25.401 flat angles P-C4'-P energy: -17.223 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: 4, replica: 6 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -370.020316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.020316 (E_RNA) where: Base-Base interactions energy: -256.072 where: short stacking energy: -112.100 Base-Backbone interact. energy: -0.264 local terms energy: -113.684642 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.596 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: 5, replica: 5 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -343.998236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.998236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.998236 (E_RNA) where: Base-Base interactions energy: -241.159 where: short stacking energy: -104.007 Base-Backbone interact. energy: -0.006 local terms energy: -102.833056 where: bonds (distance) C4'-P energy: -13.457 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -30.984 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -350.704864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704864 (E_RNA) where: Base-Base interactions energy: -244.147 where: short stacking energy: -109.926 Base-Backbone interact. energy: -0.501 local terms energy: -106.056295 where: bonds (distance) C4'-P energy: -14.841 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -20.429 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -33.385 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: 3 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -267.369719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.369719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.369719 (E_RNA) where: Base-Base interactions energy: -165.699 where: short stacking energy: -73.155 Base-Backbone interact. energy: 0.175 local terms energy: -101.845867 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -15.551 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -127.486712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.486712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.486712 (E_RNA) where: Base-Base interactions energy: -57.853 where: short stacking energy: -45.561 Base-Backbone interact. energy: 2.065 local terms energy: -71.698225 where: bonds (distance) C4'-P energy: -16.356 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -14.718 flat angles P-C4'-P energy: -10.584 tors. eta vs tors. theta energy: -5.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -117.846331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.846331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.846331 (E_RNA) where: Base-Base interactions energy: -42.922 where: short stacking energy: -42.922 Base-Backbone interact. energy: -0.146 local terms energy: -74.777901 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -0.179 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: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -112.991706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.991706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.991706 (E_RNA) where: Base-Base interactions energy: -45.481 where: short stacking energy: -42.892 Base-Backbone interact. energy: -0.024 local terms energy: -67.487324 where: bonds (distance) C4'-P energy: -17.866 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -9.013 tors. eta vs tors. theta energy: -2.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -396.083807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.083807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.083807 (E_RNA) where: Base-Base interactions energy: -272.672 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.187 local terms energy: -123.225165 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -19.741 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -36.343 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: 2, replica: 10 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -379.615349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.615349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.615349 (E_RNA) where: Base-Base interactions energy: -260.707 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.001 local terms energy: -118.907267 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -374.728110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.728110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.728110 (E_RNA) where: Base-Base interactions energy: -260.223 where: short stacking energy: -107.073 Base-Backbone interact. energy: -0.143 local terms energy: -114.362581 where: bonds (distance) C4'-P energy: -21.962 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -9.395 tors. eta vs tors. theta energy: -30.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -377.808879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808879 (E_RNA) where: Base-Base interactions energy: -256.742 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.456 local terms energy: -120.611185 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -18.413 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -38.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -324.610368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.610368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.610368 (E_RNA) where: Base-Base interactions energy: -218.553 where: short stacking energy: -84.095 Base-Backbone interact. energy: -0.011 local terms energy: -106.046674 where: bonds (distance) C4'-P energy: -16.071 bonds (distance) P-C4' energy: -15.863 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -32.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -355.534997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.534997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.534997 (E_RNA) where: Base-Base interactions energy: -242.248 where: short stacking energy: -117.333 Base-Backbone interact. energy: -0.103 local terms energy: -113.184367 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -16.104 tors. eta vs tors. theta energy: -37.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -237.398411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.398411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.398411 (E_RNA) where: Base-Base interactions energy: -155.883 where: short stacking energy: -70.235 Base-Backbone interact. energy: -0.199 local terms energy: -81.316088 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -16.523 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -13.756 tors. eta vs tors. theta energy: -13.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -132.060032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.060032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.060032 (E_RNA) where: Base-Base interactions energy: -61.272 where: short stacking energy: -28.225 Base-Backbone interact. energy: -0.387 local terms energy: -70.400573 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -11.839 flat angles P-C4'-P energy: -10.630 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: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -113.844671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.844671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.844671 (E_RNA) where: Base-Base interactions energy: -44.390 where: short stacking energy: -40.809 Base-Backbone interact. energy: -0.140 local terms energy: -69.314881 where: bonds (distance) C4'-P energy: -14.426 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -18.372 flat angles P-C4'-P energy: -8.207 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -163.109358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.109358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.109358 (E_RNA) where: Base-Base interactions energy: -100.418 where: short stacking energy: -44.869 Base-Backbone interact. energy: -0.390 local terms energy: -62.301462 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -13.560 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -6.281 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: 340 Temperature: 0.900000 Total energy: -382.568288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.568288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.568288 (E_RNA) where: Base-Base interactions energy: -253.994 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.955 local terms energy: -127.618711 where: bonds (distance) C4'-P energy: -25.322 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -19.364 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: 2, replica: 10 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -378.580388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580388 (E_RNA) where: Base-Base interactions energy: -266.569 where: short stacking energy: -111.823 Base-Backbone interact. energy: -0.577 local terms energy: -111.434290 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -375.413464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.413464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.413464 (E_RNA) where: Base-Base interactions energy: -259.660 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.394 local terms energy: -115.358871 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: -33.928 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: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -370.393650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.393650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.393650 (E_RNA) where: Base-Base interactions energy: -249.995 where: short stacking energy: -110.726 Base-Backbone interact. energy: 3.582 local terms energy: -123.980592 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -30.481 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: 340 Temperature: 1.100000 Total energy: -359.638268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.638268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.638268 (E_RNA) where: Base-Base interactions energy: -241.346 where: short stacking energy: -109.169 Base-Backbone interact. energy: -0.212 local terms energy: -118.080787 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -12.777 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: 6, replica: 5 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -331.887091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.887091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.887091 (E_RNA) where: Base-Base interactions energy: -245.264 where: short stacking energy: -100.588 Base-Backbone interact. energy: 0.760 local terms energy: -87.383191 where: bonds (distance) C4'-P energy: -18.692 bonds (distance) P-C4' energy: -11.423 flat angles C4'-P-C4' energy: -19.463 flat angles P-C4'-P energy: -9.181 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: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -211.570608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.570608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.570608 (E_RNA) where: Base-Base interactions energy: -117.325 where: short stacking energy: -63.214 Base-Backbone interact. energy: -0.026 local terms energy: -94.219733 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -26.148 flat angles C4'-P-C4' energy: -21.481 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -12.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -130.408917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.408917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.408917 (E_RNA) where: Base-Base interactions energy: -54.426 where: short stacking energy: -42.222 Base-Backbone interact. energy: 1.731 local terms energy: -77.713484 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -19.049 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -7.787 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: 340 Temperature: 1.300000 Total energy: -115.986043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.986043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.986043 (E_RNA) where: Base-Base interactions energy: -36.598 where: short stacking energy: -32.913 Base-Backbone interact. energy: -0.512 local terms energy: -78.876222 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -2.250 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: 9 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -113.742988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.742988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.742988 (E_RNA) where: Base-Base interactions energy: -39.498 where: short stacking energy: -40.198 Base-Backbone interact. energy: -0.280 local terms energy: -73.965332 where: bonds (distance) C4'-P energy: -19.801 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -19.936 flat angles P-C4'-P energy: -9.819 tors. eta vs tors. theta energy: -5.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -399.242065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.242065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.242065 (E_RNA) where: Base-Base interactions energy: -268.952 where: short stacking energy: -122.206 Base-Backbone interact. energy: -0.015 local terms energy: -130.275689 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -25.025 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -38.185 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -380.442142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.442142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.442142 (E_RNA) where: Base-Base interactions energy: -251.894 where: short stacking energy: -113.693 Base-Backbone interact. energy: -0.644 local terms energy: -127.903919 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -367.187658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.187658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.187658 (E_RNA) where: Base-Base interactions energy: -254.617 where: short stacking energy: -110.805 Base-Backbone interact. energy: -0.458 local terms energy: -112.112519 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -32.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -374.411588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.411588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.411588 (E_RNA) where: Base-Base interactions energy: -259.533 where: short stacking energy: -114.151 Base-Backbone interact. energy: -0.186 local terms energy: -114.693335 where: bonds (distance) C4'-P energy: -20.511 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -364.894522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.894522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.894522 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.050 local terms energy: -119.954809 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -336.247615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.247615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.247615 (E_RNA) where: Base-Base interactions energy: -225.704 where: short stacking energy: -91.707 Base-Backbone interact. energy: -0.202 local terms energy: -110.341310 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -27.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -270.027596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.027596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.027596 (E_RNA) where: Base-Base interactions energy: -172.337 where: short stacking energy: -66.332 Base-Backbone interact. energy: -0.204 local terms energy: -97.486028 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -18.673 flat angles P-C4'-P energy: -15.448 tors. eta vs tors. theta energy: -18.295 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: 341 Temperature: 1.250000 Total energy: -125.580359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.580359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.580359 (E_RNA) where: Base-Base interactions energy: -46.591 where: short stacking energy: -33.696 Base-Backbone interact. energy: -0.520 local terms energy: -78.469574 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -22.879 flat angles P-C4'-P energy: -9.543 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: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -113.589380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.589380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.589380 (E_RNA) where: Base-Base interactions energy: -43.639 where: short stacking energy: -37.207 Base-Backbone interact. energy: 1.791 local terms energy: -71.740923 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -18.114 flat angles C4'-P-C4' energy: -17.886 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -107.887606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887606 (E_RNA) where: Base-Base interactions energy: -29.895 where: short stacking energy: -27.729 Base-Backbone interact. energy: -0.582 local terms energy: -77.411035 where: bonds (distance) C4'-P energy: -19.751 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -17.207 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -1.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -395.768464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.768464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.768464 (E_RNA) where: Base-Base interactions energy: -266.214 where: short stacking energy: -122.885 Base-Backbone interact. energy: -0.034 local terms energy: -129.520217 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -25.502 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -19.382 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: 2, replica: 7 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -389.331810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.331810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.331810 (E_RNA) where: Base-Base interactions energy: -261.470 where: short stacking energy: -117.762 Base-Backbone interact. energy: -0.027 local terms energy: -127.835250 where: bonds (distance) C4'-P energy: -22.535 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -27.765 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -35.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -380.936562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.936562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.936562 (E_RNA) where: Base-Base interactions energy: -264.570 where: short stacking energy: -116.411 Base-Backbone interact. energy: -0.017 local terms energy: -116.349452 where: bonds (distance) C4'-P energy: -16.266 bonds (distance) P-C4' energy: -25.388 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -16.692 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -382.693696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.693696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.693696 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.088 local terms energy: -127.762216 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -22.353 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: 5, replica: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -360.657705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.657705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.657705 (E_RNA) where: Base-Base interactions energy: -249.727 where: short stacking energy: -112.766 Base-Backbone interact. energy: -0.010 local terms energy: -110.920864 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -16.834 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -12.958 tors. eta vs tors. theta energy: -34.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -338.204109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.204109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.204109 (E_RNA) where: Base-Base interactions energy: -224.793 where: short stacking energy: -90.103 Base-Backbone interact. energy: -0.086 local terms energy: -113.325471 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -15.584 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: 7, replica: 3 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -294.730268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.730268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.730268 (E_RNA) where: Base-Base interactions energy: -199.279 where: short stacking energy: -74.525 Base-Backbone interact. energy: 0.118 local terms energy: -95.569130 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -20.028 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -18.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -139.287756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.287756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.287756 (E_RNA) where: Base-Base interactions energy: -58.606 where: short stacking energy: -45.777 Base-Backbone interact. energy: -0.451 local terms energy: -80.230237 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -13.037 tors. eta vs tors. theta energy: -2.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -113.985416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.985416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.985416 (E_RNA) where: Base-Base interactions energy: -40.660 where: short stacking energy: -38.569 Base-Backbone interact. energy: -0.124 local terms energy: -73.201123 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -16.022 flat angles P-C4'-P energy: -10.110 tors. eta vs tors. theta energy: -5.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -102.014084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.014084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.014084 (E_RNA) where: Base-Base interactions energy: -25.380 where: short stacking energy: -25.580 Base-Backbone interact. energy: 0.543 local terms energy: -77.176458 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -19.662 flat angles P-C4'-P energy: -9.867 tors. eta vs tors. theta energy: -1.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -384.590159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.590159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.590159 (E_RNA) where: Base-Base interactions energy: -267.592 where: short stacking energy: -115.067 Base-Backbone interact. energy: -0.018 local terms energy: -116.980802 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -27.206 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -34.835 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: 7 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -388.745970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.745970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.745970 (E_RNA) where: Base-Base interactions energy: -265.405 where: short stacking energy: -119.653 Base-Backbone interact. energy: -0.426 local terms energy: -122.915672 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -383.292059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.292059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.292059 (E_RNA) where: Base-Base interactions energy: -255.046 where: short stacking energy: -113.738 Base-Backbone interact. energy: -0.013 local terms energy: -128.232857 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -21.328 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -18.441 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: 4, replica: 8 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -373.790727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.790727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.790727 (E_RNA) where: Base-Base interactions energy: -250.705 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.462 local terms energy: -122.623711 where: bonds (distance) C4'-P energy: -22.114 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -17.674 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: 5, replica: 10 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -350.796927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.796927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.796927 (E_RNA) where: Base-Base interactions energy: -251.064 where: short stacking energy: -115.654 Base-Backbone interact. energy: 0.999 local terms energy: -100.732212 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -21.079 flat angles P-C4'-P energy: -7.582 tors. eta vs tors. theta energy: -31.033 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: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -298.794847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794847 (E_RNA) where: Base-Base interactions energy: -197.865 where: short stacking energy: -78.742 Base-Backbone interact. energy: -0.026 local terms energy: -100.903729 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -20.266 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -11.735 tors. eta vs tors. theta energy: -21.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -326.303673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.303673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.303673 (E_RNA) where: Base-Base interactions energy: -216.729 where: short stacking energy: -94.617 Base-Backbone interact. energy: -0.213 local terms energy: -109.360992 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -20.345 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -27.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -126.334160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.334160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.334160 (E_RNA) where: Base-Base interactions energy: -67.325 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.419 local terms energy: -58.589571 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -18.419 flat angles P-C4'-P energy: -2.118 tors. eta vs tors. theta energy: -0.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -114.928454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.928454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.928454 (E_RNA) where: Base-Base interactions energy: -43.780 where: short stacking energy: -42.825 Base-Backbone interact. energy: -0.259 local terms energy: -70.889258 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -19.955 flat angles P-C4'-P energy: -8.446 tors. eta vs tors. theta energy: -3.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -106.328682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.328682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.328682 (E_RNA) where: Base-Base interactions energy: -39.683 where: short stacking energy: -30.403 Base-Backbone interact. energy: -0.593 local terms energy: -66.052569 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -13.761 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -8.700 tors. eta vs tors. theta energy: -1.065 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: 7 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -395.858126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.858126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.858126 (E_RNA) where: Base-Base interactions energy: -263.139 where: short stacking energy: -121.365 Base-Backbone interact. energy: -0.248 local terms energy: -132.471192 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -36.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -393.844724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.844724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.844724 (E_RNA) where: Base-Base interactions energy: -269.067 where: short stacking energy: -120.360 Base-Backbone interact. energy: -0.005 local terms energy: -124.772679 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -37.133 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: 8 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -388.284995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.284995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.284995 (E_RNA) where: Base-Base interactions energy: -264.694 where: short stacking energy: -125.555 Base-Backbone interact. energy: -0.645 local terms energy: -122.946047 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -20.336 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: 4, replica: 2 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -372.670191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.670191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.670191 (E_RNA) where: Base-Base interactions energy: -254.021 where: short stacking energy: -113.378 Base-Backbone interact. energy: -0.027 local terms energy: -118.622900 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -18.106 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: 5, replica: 10 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -338.789969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.789969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.789969 (E_RNA) where: Base-Base interactions energy: -236.619 where: short stacking energy: -100.968 Base-Backbone interact. energy: -0.046 local terms energy: -102.125018 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -28.241 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -306.738999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.738999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.738999 (E_RNA) where: Base-Base interactions energy: -212.486 where: short stacking energy: -85.725 Base-Backbone interact. energy: -0.544 local terms energy: -93.709510 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -25.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -328.255592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.255592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.255592 (E_RNA) where: Base-Base interactions energy: -226.373 where: short stacking energy: -96.561 Base-Backbone interact. energy: 0.099 local terms energy: -101.981844 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -17.079 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -26.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -211.135578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.135578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.135578 (E_RNA) where: Base-Base interactions energy: -132.530 where: short stacking energy: -67.910 Base-Backbone interact. energy: -0.948 local terms energy: -77.658251 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -11.386 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: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -120.326732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.326732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.326732 (E_RNA) where: Base-Base interactions energy: -43.491 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.767 local terms energy: -76.068574 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -20.043 flat angles P-C4'-P energy: -6.867 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -104.523890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.523890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.523890 (E_RNA) where: Base-Base interactions energy: -34.528 where: short stacking energy: -26.162 Base-Backbone interact. energy: 0.569 local terms energy: -70.563935 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -17.325 flat angles C4'-P-C4' energy: -18.522 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: 0.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -404.320236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.320236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.320236 (E_RNA) where: Base-Base interactions energy: -275.628 where: short stacking energy: -118.712 Base-Backbone interact. energy: -0.789 local terms energy: -127.903572 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -39.306 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -386.198121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.198121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.198121 (E_RNA) where: Base-Base interactions energy: -272.515 where: short stacking energy: -118.239 Base-Backbone interact. energy: -0.702 local terms energy: -112.980909 where: bonds (distance) C4'-P energy: -18.039 bonds (distance) P-C4' energy: -19.626 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -17.794 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: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -378.012152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.012152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.012152 (E_RNA) where: Base-Base interactions energy: -259.584 where: short stacking energy: -115.580 Base-Backbone interact. energy: -0.025 local terms energy: -118.402938 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -16.402 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: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -351.982226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.982226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.982226 (E_RNA) where: Base-Base interactions energy: -235.411 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.694 local terms energy: -115.876437 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -30.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -357.672149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672149 (E_RNA) where: Base-Base interactions energy: -236.258 where: short stacking energy: -104.662 Base-Backbone interact. energy: -0.011 local terms energy: -121.403157 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -15.806 tors. eta vs tors. theta energy: -35.269 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: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -305.428519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.428519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.428519 (E_RNA) where: Base-Base interactions energy: -203.773 where: short stacking energy: -90.923 Base-Backbone interact. energy: -0.268 local terms energy: -101.387099 where: bonds (distance) C4'-P energy: -16.178 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -23.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -311.579123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.579123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.579123 (E_RNA) where: Base-Base interactions energy: -215.815 where: short stacking energy: -79.968 Base-Backbone interact. energy: 0.240 local terms energy: -96.004545 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -19.472 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: 1 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -215.735042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.735042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.735042 (E_RNA) where: Base-Base interactions energy: -138.658 where: short stacking energy: -59.151 Base-Backbone interact. energy: -0.317 local terms energy: -76.759979 where: bonds (distance) C4'-P energy: -22.148 bonds (distance) P-C4' energy: -16.552 flat angles C4'-P-C4' energy: -13.620 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -8.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -114.938389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.938389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.938389 (E_RNA) where: Base-Base interactions energy: -52.971 where: short stacking energy: -31.314 Base-Backbone interact. energy: -0.570 local terms energy: -61.397582 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: 4.875 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: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -104.304505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.304505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.304505 (E_RNA) where: Base-Base interactions energy: -51.354 where: short stacking energy: -34.048 Base-Backbone interact. energy: -0.203 local terms energy: -52.746574 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -14.159 flat angles C4'-P-C4' energy: -17.044 flat angles P-C4'-P energy: -6.479 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: 1, replica: 8 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -389.871083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.871083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.871083 (E_RNA) where: Base-Base interactions energy: -265.782 where: short stacking energy: -112.922 Base-Backbone interact. energy: -0.116 local terms energy: -123.972751 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -21.875 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -30.520 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: 346 Temperature: 0.950000 Total energy: -389.577978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.577978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.577978 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -117.053 Base-Backbone interact. energy: -0.148 local terms energy: -128.030939 where: bonds (distance) C4'-P energy: -25.170 bonds (distance) P-C4' energy: -25.027 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -15.686 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: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -367.403321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.403321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.403321 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -112.587 Base-Backbone interact. energy: -0.072 local terms energy: -111.602388 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -17.118 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.529 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -358.741280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.741280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.741280 (E_RNA) where: Base-Base interactions energy: -240.181 where: short stacking energy: -111.325 Base-Backbone interact. energy: -0.002 local terms energy: -118.558599 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -21.745 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -30.970 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: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -357.436970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.436970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.436970 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -101.161 Base-Backbone interact. energy: -0.012 local terms energy: -119.664633 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -25.673 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -338.512087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.512087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.512087 (E_RNA) where: Base-Base interactions energy: -226.234 where: short stacking energy: -100.365 Base-Backbone interact. energy: -0.642 local terms energy: -111.635720 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -21.669 flat angles C4'-P-C4' energy: -20.956 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -30.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -304.254652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.254652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.254652 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -73.315 Base-Backbone interact. energy: -0.307 local terms energy: -95.518359 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -17.473 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -25.850 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: 1 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -241.589308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.589308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.589308 (E_RNA) where: Base-Base interactions energy: -160.742 where: short stacking energy: -64.136 Base-Backbone interact. energy: -0.252 local terms energy: -80.594772 where: bonds (distance) C4'-P energy: -8.890 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -21.842 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -18.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -110.378374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.378374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.378374 (E_RNA) where: Base-Base interactions energy: -43.037 where: short stacking energy: -41.117 Base-Backbone interact. energy: -0.106 local terms energy: -67.235238 where: bonds (distance) C4'-P energy: -12.965 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -9.887 tors. eta vs tors. theta energy: -0.055 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: 10, replica: 9 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -106.860561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.860561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.860561 (E_RNA) where: Base-Base interactions energy: -36.957 where: short stacking energy: -18.973 Base-Backbone interact. energy: -1.305 local terms energy: -68.598260 where: bonds (distance) C4'-P energy: -17.975 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -18.351 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -387.519924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.519924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.519924 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -101.929 Base-Backbone interact. energy: -0.922 local terms energy: -124.994614 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -32.019 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: 7 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -392.598200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598200 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -117.867 Base-Backbone interact. energy: -0.165 local terms energy: -126.458097 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -34.538 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: 2 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -380.833153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.833153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.833153 (E_RNA) where: Base-Base interactions energy: -259.097 where: short stacking energy: -115.005 Base-Backbone interact. energy: -0.369 local terms energy: -121.366514 where: bonds (distance) C4'-P energy: -16.151 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -18.981 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: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -361.676663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.676663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.676663 (E_RNA) where: Base-Base interactions energy: -254.289 where: short stacking energy: -109.064 Base-Backbone interact. energy: 0.214 local terms energy: -107.601535 where: bonds (distance) C4'-P energy: -18.005 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -31.768 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: 10 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -346.767113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.767113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.767113 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -115.828 Base-Backbone interact. energy: -0.005 local terms energy: -103.343522 where: bonds (distance) C4'-P energy: -19.318 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -12.745 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: 6, replica: 5 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -327.126961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.126961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.126961 (E_RNA) where: Base-Base interactions energy: -231.283 where: short stacking energy: -100.203 Base-Backbone interact. energy: -0.072 local terms energy: -95.771653 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -17.634 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -28.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -299.454691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.454691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.454691 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -81.500 Base-Backbone interact. energy: -0.014 local terms energy: -98.302946 where: bonds (distance) C4'-P energy: -17.891 bonds (distance) P-C4' energy: -18.297 flat angles C4'-P-C4' energy: -18.303 flat angles P-C4'-P energy: -16.844 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: 8, replica: 1 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -204.201932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.201932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.201932 (E_RNA) where: Base-Base interactions energy: -120.611 where: short stacking energy: -44.894 Base-Backbone interact. energy: -0.015 local terms energy: -83.575761 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -18.724 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -10.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -101.240724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.240724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.240724 (E_RNA) where: Base-Base interactions energy: -35.851 where: short stacking energy: -31.638 Base-Backbone interact. energy: -0.322 local terms energy: -65.067737 where: bonds (distance) C4'-P energy: -15.511 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -10.868 tors. eta vs tors. theta energy: 1.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -108.477850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.477850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.477850 (E_RNA) where: Base-Base interactions energy: -37.287 where: short stacking energy: -19.910 Base-Backbone interact. energy: -0.506 local terms energy: -70.684484 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -19.097 flat angles P-C4'-P energy: -14.053 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: 1, replica: 7 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -394.684957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.684957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.684957 (E_RNA) where: Base-Base interactions energy: -275.185 where: short stacking energy: -122.334 Base-Backbone interact. energy: 1.091 local terms energy: -120.591182 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.409 tors. eta vs tors. theta energy: -36.006 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: 8 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -384.414297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.414297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.414297 (E_RNA) where: Base-Base interactions energy: -256.467 where: short stacking energy: -107.727 Base-Backbone interact. energy: -0.798 local terms energy: -127.148872 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -377.458230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.458230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.458230 (E_RNA) where: Base-Base interactions energy: -256.705 where: short stacking energy: -107.179 Base-Backbone interact. energy: -0.060 local terms energy: -120.693084 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -20.068 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: 4, replica: 2 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -365.428528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.428528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.428528 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -122.213 Base-Backbone interact. energy: -0.307 local terms energy: -112.468121 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -29.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -322.218010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.218010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.218010 (E_RNA) where: Base-Base interactions energy: -219.012 where: short stacking energy: -88.139 Base-Backbone interact. energy: -0.797 local terms energy: -102.408217 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -361.680919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.680919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.680919 (E_RNA) where: Base-Base interactions energy: -247.633 where: short stacking energy: -114.647 Base-Backbone interact. energy: -0.616 local terms energy: -113.431901 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -18.892 flat angles C4'-P-C4' energy: -22.951 flat angles P-C4'-P energy: -15.044 tors. eta vs tors. theta energy: -33.720 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: 3 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -306.570441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.570441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.570441 (E_RNA) where: Base-Base interactions energy: -209.626 where: short stacking energy: -90.843 Base-Backbone interact. energy: -0.173 local terms energy: -96.771308 where: bonds (distance) C4'-P energy: -12.926 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -25.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -206.969183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969183 (E_RNA) where: Base-Base interactions energy: -135.283 where: short stacking energy: -62.448 Base-Backbone interact. energy: -1.408 local terms energy: -70.278154 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -18.147 flat angles C4'-P-C4' energy: -11.759 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -8.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -106.317806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.317806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.317806 (E_RNA) where: Base-Base interactions energy: -38.516 where: short stacking energy: -38.516 Base-Backbone interact. energy: -1.370 local terms energy: -66.431422 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -9.001 tors. eta vs tors. theta energy: -6.015 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: 348 Temperature: 1.350000 Total energy: -101.138094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.138094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.138094 (E_RNA) where: Base-Base interactions energy: -39.026 where: short stacking energy: -38.249 Base-Backbone interact. energy: 0.068 local terms energy: -62.179306 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -18.171 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -1.794 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -395.856078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.856078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.856078 (E_RNA) where: Base-Base interactions energy: -270.585 where: short stacking energy: -115.435 Base-Backbone interact. energy: -0.109 local terms energy: -125.161686 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -36.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -385.592390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592390 (E_RNA) where: Base-Base interactions energy: -266.521 where: short stacking energy: -118.697 Base-Backbone interact. energy: -1.479 local terms energy: -117.591723 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -30.324 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: 8 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -379.077900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.077900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.077900 (E_RNA) where: Base-Base interactions energy: -268.126 where: short stacking energy: -114.256 Base-Backbone interact. energy: -0.423 local terms energy: -110.528858 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -19.889 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -33.217 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -333.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.506934 (E_RNA) where: Base-Base interactions energy: -225.434 where: short stacking energy: -95.134 Base-Backbone interact. energy: 1.088 local terms energy: -109.161788 where: bonds (distance) C4'-P energy: -13.412 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.387 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: 2 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -355.938686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.938686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.938686 (E_RNA) where: Base-Base interactions energy: -235.141 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.005 local terms energy: -120.792981 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -33.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -352.433859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.433859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.433859 (E_RNA) where: Base-Base interactions energy: -248.137 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.242 local terms energy: -104.054187 where: bonds (distance) C4'-P energy: -15.429 bonds (distance) P-C4' energy: -17.887 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -13.472 tors. eta vs tors. theta energy: -31.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -312.803762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.803762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803762 (E_RNA) where: Base-Base interactions energy: -215.488 where: short stacking energy: -88.919 Base-Backbone interact. energy: -0.102 local terms energy: -97.213761 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -21.516 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -28.752 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: 349 Temperature: 1.250000 Total energy: -211.058965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.058965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.058965 (E_RNA) where: Base-Base interactions energy: -132.656 where: short stacking energy: -62.225 Base-Backbone interact. energy: -0.499 local terms energy: -77.903593 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -17.095 flat angles P-C4'-P energy: -8.355 tors. eta vs tors. theta energy: -10.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -128.248807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.248807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.248807 (E_RNA) where: Base-Base interactions energy: -44.790 where: short stacking energy: -44.118 Base-Backbone interact. energy: -0.237 local terms energy: -83.221937 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -22.127 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -4.866 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: 4 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -110.137070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.137070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.137070 (E_RNA) where: Base-Base interactions energy: -51.247 where: short stacking energy: -39.746 Base-Backbone interact. energy: -0.630 local terms energy: -58.259945 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -13.554 flat angles C4'-P-C4' energy: -15.893 flat angles P-C4'-P energy: -8.865 tors. eta vs tors. theta energy: 0.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -392.218211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.218211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.218211 (E_RNA) where: Base-Base interactions energy: -265.231 where: short stacking energy: -117.593 Base-Backbone interact. energy: -0.004 local terms energy: -126.983207 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -35.398 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -387.785441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.785441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.785441 (E_RNA) where: Base-Base interactions energy: -262.436 where: short stacking energy: -118.324 Base-Backbone interact. energy: -0.385 local terms energy: -124.964195 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -25.871 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -38.785 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: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -379.070799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.070799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.070799 (E_RNA) where: Base-Base interactions energy: -254.394 where: short stacking energy: -118.330 Base-Backbone interact. energy: -0.003 local terms energy: -124.674154 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -35.413 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: 5 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -333.861331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.861331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.861331 (E_RNA) where: Base-Base interactions energy: -226.954 where: short stacking energy: -96.382 Base-Backbone interact. energy: -0.107 local terms energy: -106.801076 where: bonds (distance) C4'-P energy: -20.315 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -20.985 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -353.828669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.828669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.828669 (E_RNA) where: Base-Base interactions energy: -238.749 where: short stacking energy: -106.745 Base-Backbone interact. energy: -0.014 local terms energy: -115.064924 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -365.100424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.100424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.100424 (E_RNA) where: Base-Base interactions energy: -246.600 where: short stacking energy: -106.770 Base-Backbone interact. energy: -0.096 local terms energy: -118.404516 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -36.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -322.196075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.196075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.196075 (E_RNA) where: Base-Base interactions energy: -223.706 where: short stacking energy: -90.761 Base-Backbone interact. energy: -0.025 local terms energy: -98.464978 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -9.254 tors. eta vs tors. theta energy: -28.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -211.858781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.858781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.858781 (E_RNA) where: Base-Base interactions energy: -128.949 where: short stacking energy: -71.004 Base-Backbone interact. energy: 0.500 local terms energy: -83.409755 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -18.633 flat angles P-C4'-P energy: -11.998 tors. eta vs tors. theta energy: -14.269 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: 4 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -107.330400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.330400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.330400 (E_RNA) where: Base-Base interactions energy: -38.675 where: short stacking energy: -20.378 Base-Backbone interact. energy: -0.719 local terms energy: -67.936448 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -16.238 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: 4.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -100.687176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.687176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.687176 (E_RNA) where: Base-Base interactions energy: -39.855 where: short stacking energy: -32.084 Base-Backbone interact. energy: 0.743 local terms energy: -61.574948 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -17.296 flat angles P-C4'-P energy: -6.677 tors. eta vs tors. theta energy: 6.938 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: 1, replica: 6 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -402.419708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.419708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.419708 (E_RNA) where: Base-Base interactions energy: -275.717 where: short stacking energy: -123.218 Base-Backbone interact. energy: -0.632 local terms energy: -126.070513 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -20.290 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -391.549419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549419 (E_RNA) where: Base-Base interactions energy: -262.866 where: short stacking energy: -120.433 Base-Backbone interact. energy: 0.294 local terms energy: -128.977758 where: bonds (distance) C4'-P energy: -22.161 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -20.074 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: 3, replica: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -384.835255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.835255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.835255 (E_RNA) where: Base-Base interactions energy: -261.601 where: short stacking energy: -118.207 Base-Backbone interact. energy: -0.591 local terms energy: -122.643632 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -37.904 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: 4, replica: 10 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -372.365126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.365126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.365126 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -109.431 Base-Backbone interact. energy: -0.130 local terms energy: -121.152164 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -32.636 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: 5 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -321.554289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.554289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.554289 (E_RNA) where: Base-Base interactions energy: -217.956 where: short stacking energy: -95.491 Base-Backbone interact. energy: -0.537 local terms energy: -103.061363 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -15.508 flat angles P-C4'-P energy: -14.452 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -325.366265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.366265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.366265 (E_RNA) where: Base-Base interactions energy: -216.963 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.659 local terms energy: -107.744249 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -17.377 tors. eta vs tors. theta energy: -24.485 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: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -328.066606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.066606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.066606 (E_RNA) where: Base-Base interactions energy: -241.700 where: short stacking energy: -101.830 Base-Backbone interact. energy: -0.217 local terms energy: -86.149786 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -9.221 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -27.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -216.013417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.013417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.013417 (E_RNA) where: Base-Base interactions energy: -125.528 where: short stacking energy: -56.262 Base-Backbone interact. energy: -0.338 local terms energy: -90.147101 where: bonds (distance) C4'-P energy: -17.058 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.867 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -121.916619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916619 (E_RNA) where: Base-Base interactions energy: -44.509 where: short stacking energy: -44.509 Base-Backbone interact. energy: -0.121 local terms energy: -77.286192 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -18.279 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -6.460 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: 9 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -107.073563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.073563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.073563 (E_RNA) where: Base-Base interactions energy: -35.746 where: short stacking energy: -29.102 Base-Backbone interact. energy: -0.814 local terms energy: -70.514397 where: bonds (distance) C4'-P energy: -11.090 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.346 flat angles P-C4'-P energy: -7.247 tors. eta vs tors. theta energy: -6.842 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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -397.845705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.845705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.845705 (E_RNA) where: Base-Base interactions energy: -269.198 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.012 local terms energy: -128.635414 where: bonds (distance) C4'-P energy: -28.287 bonds (distance) P-C4' energy: -23.701 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -33.770 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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -388.171341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.171341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.171341 (E_RNA) where: Base-Base interactions energy: -266.300 where: short stacking energy: -122.142 Base-Backbone interact. energy: -0.019 local terms energy: -121.852691 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -35.854 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: 352 Temperature: 1.000000 Total energy: -378.783782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.783782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.783782 (E_RNA) where: Base-Base interactions energy: -262.141 where: short stacking energy: -117.038 Base-Backbone interact. energy: -0.004 local terms energy: -116.639109 where: bonds (distance) C4'-P energy: -15.477 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -374.853131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.853131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.853131 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -115.793 Base-Backbone interact. energy: -0.117 local terms energy: -120.449754 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -32.708 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: 5 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -337.576463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.576463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.576463 (E_RNA) where: Base-Base interactions energy: -224.667 where: short stacking energy: -92.481 Base-Backbone interact. energy: -0.101 local terms energy: -112.808766 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -26.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -320.975008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.975008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.975008 (E_RNA) where: Base-Base interactions energy: -218.655 where: short stacking energy: -85.764 Base-Backbone interact. energy: -0.060 local terms energy: -102.260303 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.288 flat angles P-C4'-P energy: -14.533 tors. eta vs tors. theta energy: -28.422 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: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -301.844842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.844842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844842 (E_RNA) where: Base-Base interactions energy: -216.154 where: short stacking energy: -98.419 Base-Backbone interact. energy: -0.250 local terms energy: -85.441040 where: bonds (distance) C4'-P energy: -10.542 bonds (distance) P-C4' energy: -16.749 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -8.622 tors. eta vs tors. theta energy: -25.543 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: 1 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -201.396013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.396013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.396013 (E_RNA) where: Base-Base interactions energy: -119.190 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.033 local terms energy: -82.173304 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -20.394 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -7.919 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: 9 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -113.378135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.378135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.378135 (E_RNA) where: Base-Base interactions energy: -29.998 where: short stacking energy: -26.233 Base-Backbone interact. energy: -0.169 local terms energy: -83.211847 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: 0.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -123.543766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.543766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.543766 (E_RNA) where: Base-Base interactions energy: -47.943 where: short stacking energy: -34.358 Base-Backbone interact. energy: -0.922 local terms energy: -74.678293 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -16.891 flat angles P-C4'-P energy: -8.055 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -392.340546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340546 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -120.979 Base-Backbone interact. energy: -0.295 local terms energy: -119.490459 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -24.567 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -15.916 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: 2, replica: 7 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -371.579187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.579187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.579187 (E_RNA) where: Base-Base interactions energy: -256.916 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.314 local terms energy: -114.349200 where: bonds (distance) C4'-P energy: -24.856 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -6.605 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -378.113037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.113037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.113037 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -114.716 Base-Backbone interact. energy: -0.000 local terms energy: -119.210379 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -25.256 flat angles P-C4'-P energy: -14.147 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: 10 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -360.850025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.850025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.850025 (E_RNA) where: Base-Base interactions energy: -244.873 where: short stacking energy: -107.746 Base-Backbone interact. energy: -0.481 local terms energy: -115.496428 where: bonds (distance) C4'-P energy: -20.021 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -14.048 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: 5, replica: 5 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -332.940920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.940920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.940920 (E_RNA) where: Base-Base interactions energy: -225.451 where: short stacking energy: -94.624 Base-Backbone interact. energy: -0.820 local terms energy: -106.669856 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -20.853 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -10.044 tors. eta vs tors. theta energy: -29.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -332.533830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.533830 (E_RNA) where: Base-Base interactions energy: -235.583 where: short stacking energy: -91.604 Base-Backbone interact. energy: -0.119 local terms energy: -96.832432 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -8.770 tors. eta vs tors. theta energy: -19.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -326.273177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.273177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.273177 (E_RNA) where: Base-Base interactions energy: -227.160 where: short stacking energy: -97.269 Base-Backbone interact. energy: -0.011 local terms energy: -99.102471 where: bonds (distance) C4'-P energy: -15.444 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -12.408 tors. eta vs tors. theta energy: -28.479 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: 1 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -247.182125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.182125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.182125 (E_RNA) where: Base-Base interactions energy: -161.880 where: short stacking energy: -82.026 Base-Backbone interact. energy: -0.136 local terms energy: -85.166061 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -16.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -119.970884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.970884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.970884 (E_RNA) where: Base-Base interactions energy: -40.629 where: short stacking energy: -34.893 Base-Backbone interact. energy: -0.178 local terms energy: -79.163718 where: bonds (distance) C4'-P energy: -17.990 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -6.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -106.550634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.550634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.550634 (E_RNA) where: Base-Base interactions energy: -31.599 where: short stacking energy: -26.151 Base-Backbone interact. energy: -0.423 local terms energy: -74.528623 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.203 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -10.698 tors. eta vs tors. theta energy: -2.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -388.344580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.344580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.344580 (E_RNA) where: Base-Base interactions energy: -267.428 where: short stacking energy: -121.073 Base-Backbone interact. energy: -0.005 local terms energy: -120.911750 where: bonds (distance) C4'-P energy: -18.766 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.317 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -381.400495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.400495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.400495 (E_RNA) where: Base-Base interactions energy: -266.548 where: short stacking energy: -123.565 Base-Backbone interact. energy: -0.002 local terms energy: -114.850234 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -37.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -366.783262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.783262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.783262 (E_RNA) where: Base-Base interactions energy: -246.911 where: short stacking energy: -108.663 Base-Backbone interact. energy: -0.162 local terms energy: -119.710244 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.537 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.669 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: 4, replica: 6 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -380.340158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.340158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.340158 (E_RNA) where: Base-Base interactions energy: -256.749 where: short stacking energy: -117.246 Base-Backbone interact. energy: -0.026 local terms energy: -123.564911 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -24.241 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -326.014094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.014094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.014094 (E_RNA) where: Base-Base interactions energy: -230.753 where: short stacking energy: -92.867 Base-Backbone interact. energy: -0.172 local terms energy: -95.088813 where: bonds (distance) C4'-P energy: -16.919 bonds (distance) P-C4' energy: -15.982 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -25.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -325.116349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.116349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.116349 (E_RNA) where: Base-Base interactions energy: -218.766 where: short stacking energy: -84.429 Base-Backbone interact. energy: 0.922 local terms energy: -107.273162 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -318.234418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.234418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.234418 (E_RNA) where: Base-Base interactions energy: -218.103 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.261 local terms energy: -99.870170 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -11.912 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -280.857049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.857049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.857049 (E_RNA) where: Base-Base interactions energy: -189.661 where: short stacking energy: -83.637 Base-Backbone interact. energy: -0.097 local terms energy: -91.099176 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -10.864 tors. eta vs tors. theta energy: -21.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -121.105800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.105800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.105800 (E_RNA) where: Base-Base interactions energy: -55.252 where: short stacking energy: -43.999 Base-Backbone interact. energy: 0.077 local terms energy: -65.930056 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -17.238 flat angles C4'-P-C4' energy: -13.894 flat angles P-C4'-P energy: -11.603 tors. eta vs tors. theta energy: -3.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -115.533806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.533806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.533806 (E_RNA) where: Base-Base interactions energy: -39.880 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.657 local terms energy: -74.996947 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.251 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -17.204 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: 7 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -392.356731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.356731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.356731 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -111.988 Base-Backbone interact. energy: -0.016 local terms energy: -133.003824 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -22.962 tors. eta vs tors. theta energy: -36.512 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: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -379.019864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.019864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.019864 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -114.770 Base-Backbone interact. energy: -0.003 local terms energy: -117.333023 where: bonds (distance) C4'-P energy: -16.593 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -36.330 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -382.245253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.245253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.245253 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -122.610 Base-Backbone interact. energy: -0.221 local terms energy: -119.252051 where: bonds (distance) C4'-P energy: -19.416 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -362.580833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.580833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.580833 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -107.757 Base-Backbone interact. energy: -0.073 local terms energy: -118.256254 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -21.515 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -36.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -314.541983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.541983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.541983 (E_RNA) where: Base-Base interactions energy: -220.191 where: short stacking energy: -91.357 Base-Backbone interact. energy: -0.007 local terms energy: -94.343777 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -15.257 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: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -334.625414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.625414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.625414 (E_RNA) where: Base-Base interactions energy: -218.410 where: short stacking energy: -93.782 Base-Backbone interact. energy: -0.105 local terms energy: -116.110416 where: bonds (distance) C4'-P energy: -19.093 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -23.833 flat angles P-C4'-P energy: -19.909 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -292.957173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.957173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.957173 (E_RNA) where: Base-Base interactions energy: -205.819 where: short stacking energy: -78.684 Base-Backbone interact. energy: -0.315 local terms energy: -86.823864 where: bonds (distance) C4'-P energy: -13.913 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -14.063 tors. eta vs tors. theta energy: -17.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -306.370414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.370414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.370414 (E_RNA) where: Base-Base interactions energy: -196.162 where: short stacking energy: -84.688 Base-Backbone interact. energy: -0.759 local terms energy: -109.448792 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -24.928 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: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -112.938229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.938229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.938229 (E_RNA) where: Base-Base interactions energy: -40.076 where: short stacking energy: -32.194 Base-Backbone interact. energy: -0.479 local terms energy: -72.383965 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -18.096 flat angles P-C4'-P energy: -9.433 tors. eta vs tors. theta energy: 0.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -120.749442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.749442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.749442 (E_RNA) where: Base-Base interactions energy: -46.151 where: short stacking energy: -40.425 Base-Backbone interact. energy: -0.203 local terms energy: -74.394967 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -16.155 flat angles P-C4'-P energy: -13.385 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: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -391.306599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.306599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.306599 (E_RNA) where: Base-Base interactions energy: -267.706 where: short stacking energy: -126.076 Base-Backbone interact. energy: -0.286 local terms energy: -123.314427 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -373.160285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.160285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.160285 (E_RNA) where: Base-Base interactions energy: -250.308 where: short stacking energy: -105.594 Base-Backbone interact. energy: -0.535 local terms energy: -122.316630 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -374.266729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.266729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266729 (E_RNA) where: Base-Base interactions energy: -256.391 where: short stacking energy: -111.152 Base-Backbone interact. energy: -0.091 local terms energy: -117.784918 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -369.566025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.566025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566025 (E_RNA) where: Base-Base interactions energy: -245.008 where: short stacking energy: -111.920 Base-Backbone interact. energy: -0.032 local terms energy: -124.526473 where: bonds (distance) C4'-P energy: -23.327 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -34.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -368.359310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.359310 (E_RNA) where: Base-Base interactions energy: -256.162 where: short stacking energy: -114.350 Base-Backbone interact. energy: -0.180 local terms energy: -112.017337 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -32.440 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: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -299.290856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290856 (E_RNA) where: Base-Base interactions energy: -199.337 where: short stacking energy: -89.600 Base-Backbone interact. energy: 0.509 local terms energy: -100.462756 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -27.957 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: 7, replica: 1 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -342.412711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.412711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.412711 (E_RNA) where: Base-Base interactions energy: -225.529 where: short stacking energy: -102.552 Base-Backbone interact. energy: -0.045 local terms energy: -116.838829 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -297.638875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.638875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.638875 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -81.056 Base-Backbone interact. energy: -0.416 local terms energy: -93.784250 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -20.385 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: 4 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -121.508898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.508898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.508898 (E_RNA) where: Base-Base interactions energy: -50.319 where: short stacking energy: -46.580 Base-Backbone interact. energy: -0.351 local terms energy: -70.838989 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -20.190 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -2.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -121.180374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.180374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.180374 (E_RNA) where: Base-Base interactions energy: -58.648 where: short stacking energy: -38.869 Base-Backbone interact. energy: -0.428 local terms energy: -62.104476 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -20.231 flat angles C4'-P-C4' energy: -16.143 flat angles P-C4'-P energy: 3.261 tors. eta vs tors. theta energy: -8.821 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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -393.717527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.717527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.717527 (E_RNA) where: Base-Base interactions energy: -271.828 where: short stacking energy: -124.037 Base-Backbone interact. energy: -0.294 local terms energy: -121.595498 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -37.792 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: 8 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -390.560100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.560100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.560100 (E_RNA) where: Base-Base interactions energy: -260.550 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.047 local terms energy: -129.963906 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -386.263496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263496 (E_RNA) where: Base-Base interactions energy: -260.274 where: short stacking energy: -114.133 Base-Backbone interact. energy: -0.028 local terms energy: -125.961741 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -12.539 tors. eta vs tors. theta energy: -38.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -366.838263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.838263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.838263 (E_RNA) where: Base-Base interactions energy: -252.497 where: short stacking energy: -111.813 Base-Backbone interact. energy: -0.006 local terms energy: -114.335303 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -13.803 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: 5, replica: 6 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -372.979794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.979794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.979794 (E_RNA) where: Base-Base interactions energy: -250.603 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.643 local terms energy: -121.734638 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -328.225084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.225084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.225084 (E_RNA) where: Base-Base interactions energy: -229.959 where: short stacking energy: -95.257 Base-Backbone interact. energy: -0.045 local terms energy: -98.221405 where: bonds (distance) C4'-P energy: -15.225 bonds (distance) P-C4' energy: -16.769 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -15.658 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -296.239848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.239848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.239848 (E_RNA) where: Base-Base interactions energy: -202.889 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.248 local terms energy: -93.103613 where: bonds (distance) C4'-P energy: -18.877 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -22.363 flat angles P-C4'-P energy: -8.993 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -301.989759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.989759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.989759 (E_RNA) where: Base-Base interactions energy: -201.872 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.247 local terms energy: -99.870698 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -16.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -115.535797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.535797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.535797 (E_RNA) where: Base-Base interactions energy: -33.231 where: short stacking energy: -32.708 Base-Backbone interact. energy: -0.358 local terms energy: -81.946758 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -17.992 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -6.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -109.387985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.387985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.387985 (E_RNA) where: Base-Base interactions energy: -33.761 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.571 local terms energy: -75.056532 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -14.310 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -4.410 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: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -391.335784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.335784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.335784 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -114.560 Base-Backbone interact. energy: -0.157 local terms energy: -126.344244 where: bonds (distance) C4'-P energy: -20.460 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -385.066897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.066897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.066897 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.374 local terms energy: -124.977657 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -16.326 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: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -379.976931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.976931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.976931 (E_RNA) where: Base-Base interactions energy: -263.464 where: short stacking energy: -121.387 Base-Backbone interact. energy: -0.652 local terms energy: -115.860945 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -25.780 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -36.047 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: 358 Temperature: 1.050000 Total energy: -376.258800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258800 (E_RNA) where: Base-Base interactions energy: -258.060 where: short stacking energy: -112.975 Base-Backbone interact. energy: -0.002 local terms energy: -118.197094 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -352.138806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.138806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.138806 (E_RNA) where: Base-Base interactions energy: -240.519 where: short stacking energy: -101.873 Base-Backbone interact. energy: 0.002 local terms energy: -111.621517 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -30.537 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: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -316.326115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.326115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.326115 (E_RNA) where: Base-Base interactions energy: -215.611 where: short stacking energy: -88.801 Base-Backbone interact. energy: -0.434 local terms energy: -100.281167 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -16.122 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -24.935 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: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -324.403116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.403116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.403116 (E_RNA) where: Base-Base interactions energy: -219.518 where: short stacking energy: -85.408 Base-Backbone interact. energy: -0.135 local terms energy: -104.750854 where: bonds (distance) C4'-P energy: -15.209 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -17.577 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -27.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -308.657411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.657411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.657411 (E_RNA) where: Base-Base interactions energy: -206.049 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.108 local terms energy: -102.500019 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -27.908 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: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -107.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.259653 (E_RNA) where: Base-Base interactions energy: -36.703 where: short stacking energy: -36.703 Base-Backbone interact. energy: 0.838 local terms energy: -71.394746 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: 1.279 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: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -111.644254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.644254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.644254 (E_RNA) where: Base-Base interactions energy: -28.748 where: short stacking energy: -26.533 Base-Backbone interact. energy: -1.033 local terms energy: -81.863258 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -12.275 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -393.215868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.215868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.215868 (E_RNA) where: Base-Base interactions energy: -260.323 where: short stacking energy: -116.700 Base-Backbone interact. energy: -0.290 local terms energy: -132.602191 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -38.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -380.994380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.994380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.994380 (E_RNA) where: Base-Base interactions energy: -254.582 where: short stacking energy: -113.587 Base-Backbone interact. energy: -0.122 local terms energy: -126.290434 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -35.874 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: 2 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -365.480180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.480180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.480180 (E_RNA) where: Base-Base interactions energy: -249.104 where: short stacking energy: -110.881 Base-Backbone interact. energy: -1.189 local terms energy: -115.187192 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -33.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -368.941399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.941399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.941399 (E_RNA) where: Base-Base interactions energy: -249.792 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.029 local terms energy: -119.120694 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.610 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: 5, replica: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -365.260693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.260693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.260693 (E_RNA) where: Base-Base interactions energy: -248.556 where: short stacking energy: -112.185 Base-Backbone interact. energy: -2.433 local terms energy: -114.271415 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.727 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -35.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -324.245863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245863 (E_RNA) where: Base-Base interactions energy: -220.835 where: short stacking energy: -84.664 Base-Backbone interact. energy: -0.618 local terms energy: -102.792742 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -16.860 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -10.983 tors. eta vs tors. theta energy: -29.433 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: 359 Temperature: 1.200000 Total energy: -309.147924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.147924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.147924 (E_RNA) where: Base-Base interactions energy: -206.210 where: short stacking energy: -96.799 Base-Backbone interact. energy: -0.421 local terms energy: -102.517231 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -26.048 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: 3 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -282.732738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.732738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.732738 (E_RNA) where: Base-Base interactions energy: -189.370 where: short stacking energy: -73.519 Base-Backbone interact. energy: -0.940 local terms energy: -92.423053 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -13.889 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: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -112.686303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.686303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.686303 (E_RNA) where: Base-Base interactions energy: -44.981 where: short stacking energy: -35.569 Base-Backbone interact. energy: 0.186 local terms energy: -67.891034 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -12.943 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -15.960 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: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -108.855390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.855390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.855390 (E_RNA) where: Base-Base interactions energy: -40.862 where: short stacking energy: -32.869 Base-Backbone interact. energy: -0.779 local terms energy: -67.214119 where: bonds (distance) C4'-P energy: -21.665 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -7.451 tors. eta vs tors. theta energy: 5.614 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: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -394.102560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.102560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.102560 (E_RNA) where: Base-Base interactions energy: -276.153 where: short stacking energy: -125.397 Base-Backbone interact. energy: -0.077 local terms energy: -117.872206 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -25.902 flat angles P-C4'-P energy: -19.578 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: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -386.604440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.604440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.604440 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -118.110 Base-Backbone interact. energy: -0.733 local terms energy: -129.511786 where: bonds (distance) C4'-P energy: -23.964 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -381.619844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.619844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.619844 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -111.416 Base-Backbone interact. energy: -0.003 local terms energy: -118.710457 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -35.565 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: 4, replica: 6 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -391.318253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.318253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.318253 (E_RNA) where: Base-Base interactions energy: -265.189 where: short stacking energy: -118.259 Base-Backbone interact. energy: -0.048 local terms energy: -126.081508 where: bonds (distance) C4'-P energy: -19.741 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -38.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -328.515731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.515731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.515731 (E_RNA) where: Base-Base interactions energy: -232.409 where: short stacking energy: -90.774 Base-Backbone interact. energy: -1.490 local terms energy: -94.616677 where: bonds (distance) C4'-P energy: -18.283 bonds (distance) P-C4' energy: -13.104 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -24.444 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: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -357.095485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.095485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.095485 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -105.094 Base-Backbone interact. energy: -0.387 local terms energy: -112.978100 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -20.189 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -30.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -304.567655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.567655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.567655 (E_RNA) where: Base-Base interactions energy: -204.561 where: short stacking energy: -85.190 Base-Backbone interact. energy: -0.582 local terms energy: -99.424434 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -20.262 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -304.594692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.594692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.594692 (E_RNA) where: Base-Base interactions energy: -200.737 where: short stacking energy: -81.616 Base-Backbone interact. energy: -0.018 local terms energy: -103.839540 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -24.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -116.259965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.259965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.259965 (E_RNA) where: Base-Base interactions energy: -44.836 where: short stacking energy: -39.962 Base-Backbone interact. energy: -0.192 local terms energy: -71.231826 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -17.489 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -0.250 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: 9 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -120.143230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.143230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.143230 (E_RNA) where: Base-Base interactions energy: -54.160 where: short stacking energy: -35.934 Base-Backbone interact. energy: -0.168 local terms energy: -65.814678 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -15.781 flat angles P-C4'-P energy: -11.732 tors. eta vs tors. theta energy: -0.502 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: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -390.727851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.727851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.727851 (E_RNA) where: Base-Base interactions energy: -266.338 where: short stacking energy: -118.693 Base-Backbone interact. energy: -0.847 local terms energy: -123.543406 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -16.467 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -383.018398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.018398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.018398 (E_RNA) where: Base-Base interactions energy: -257.035 where: short stacking energy: -114.366 Base-Backbone interact. energy: -0.675 local terms energy: -125.308619 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -35.260 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: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -378.157295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157295 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -115.364 Base-Backbone interact. energy: -0.010 local terms energy: -122.066269 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -365.526847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.526847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.526847 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -114.329 Base-Backbone interact. energy: -0.005 local terms energy: -111.905109 where: bonds (distance) C4'-P energy: -11.269 bonds (distance) P-C4' energy: -20.135 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -341.344668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.344668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.344668 (E_RNA) where: Base-Base interactions energy: -243.772 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.683 local terms energy: -96.890152 where: bonds (distance) C4'-P energy: -12.536 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -23.051 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -25.833 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: 361 Temperature: 1.150000 Total energy: -348.441312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.441312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.441312 (E_RNA) where: Base-Base interactions energy: -240.264 where: short stacking energy: -98.565 Base-Backbone interact. energy: -0.105 local terms energy: -108.072847 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -31.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -275.280346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.280346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.280346 (E_RNA) where: Base-Base interactions energy: -186.317 where: short stacking energy: -79.777 Base-Backbone interact. energy: -0.648 local terms energy: -88.315322 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -17.605 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -18.745 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: 361 Temperature: 1.250000 Total energy: -297.097138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.097138 (E_RNA) where: Base-Base interactions energy: -191.445 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.012 local terms energy: -105.639897 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -12.563 tors. eta vs tors. theta energy: -23.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -113.917137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.917137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.917137 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -36.764 Base-Backbone interact. energy: -0.887 local terms energy: -63.360637 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -11.805 flat angles P-C4'-P energy: -13.856 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: 10, replica: 9 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -109.924471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.924471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.924471 (E_RNA) where: Base-Base interactions energy: -44.881 where: short stacking energy: -40.810 Base-Backbone interact. energy: -0.012 local terms energy: -65.031317 where: bonds (distance) C4'-P energy: -14.580 bonds (distance) P-C4' energy: -19.410 flat angles C4'-P-C4' energy: -15.116 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -389.344882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.344882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.344882 (E_RNA) where: Base-Base interactions energy: -261.981 where: short stacking energy: -112.066 Base-Backbone interact. energy: -0.033 local terms energy: -127.330881 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -37.439 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: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -387.165920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.165920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.165920 (E_RNA) where: Base-Base interactions energy: -262.561 where: short stacking energy: -117.841 Base-Backbone interact. energy: -1.028 local terms energy: -123.577318 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -18.445 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: 3, replica: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -376.142373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.142373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.142373 (E_RNA) where: Base-Base interactions energy: -259.173 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.001 local terms energy: -116.968493 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -14.596 tors. eta vs tors. theta energy: -31.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -372.231423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.231423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.231423 (E_RNA) where: Base-Base interactions energy: -259.737 where: short stacking energy: -104.542 Base-Backbone interact. energy: -0.004 local terms energy: -112.489772 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -12.818 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: 5, replica: 5 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -329.770380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.770380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.770380 (E_RNA) where: Base-Base interactions energy: -218.721 where: short stacking energy: -97.308 Base-Backbone interact. energy: -0.224 local terms energy: -110.825196 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -14.603 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.713 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -308.145927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.145927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.145927 (E_RNA) where: Base-Base interactions energy: -199.303 where: short stacking energy: -93.539 Base-Backbone interact. energy: -0.031 local terms energy: -108.812193 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -19.394 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -25.627 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: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -339.720361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.720361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.720361 (E_RNA) where: Base-Base interactions energy: -226.702 where: short stacking energy: -101.995 Base-Backbone interact. energy: -0.007 local terms energy: -113.010948 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -21.005 flat angles P-C4'-P energy: -15.965 tors. eta vs tors. theta energy: -32.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -296.681760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.681760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.681760 (E_RNA) where: Base-Base interactions energy: -200.574 where: short stacking energy: -80.429 Base-Backbone interact. energy: -0.697 local terms energy: -95.410441 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -18.148 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -17.993 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: 4 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -125.118983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.118983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.118983 (E_RNA) where: Base-Base interactions energy: -48.280 where: short stacking energy: -31.459 Base-Backbone interact. energy: -0.105 local terms energy: -76.733644 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -7.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -106.962432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.962432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.962432 (E_RNA) where: Base-Base interactions energy: -30.478 where: short stacking energy: -27.122 Base-Backbone interact. energy: -0.196 local terms energy: -76.288420 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -14.969 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.972291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.972291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.972291 (E_RNA) where: Base-Base interactions energy: -266.809 where: short stacking energy: -117.458 Base-Backbone interact. energy: -0.262 local terms energy: -125.901401 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -32.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -388.142543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.142543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.142543 (E_RNA) where: Base-Base interactions energy: -260.733 where: short stacking energy: -109.615 Base-Backbone interact. energy: -0.003 local terms energy: -127.406440 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -23.801 flat angles C4'-P-C4' energy: -25.875 flat angles P-C4'-P energy: -19.431 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: 363 Temperature: 1.000000 Total energy: -373.606000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.606000 (E_RNA) where: Base-Base interactions energy: -249.395 where: short stacking energy: -111.339 Base-Backbone interact. energy: -0.331 local terms energy: -123.880636 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.943 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: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -375.381580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.381580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.381580 (E_RNA) where: Base-Base interactions energy: -263.064 where: short stacking energy: -120.260 Base-Backbone interact. energy: -0.272 local terms energy: -112.045072 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -327.717833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.717833 (E_RNA) where: Base-Base interactions energy: -222.819 where: short stacking energy: -96.780 Base-Backbone interact. energy: -0.108 local terms energy: -104.790498 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -25.177 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: 6, replica: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -359.606465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.606465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.606465 (E_RNA) where: Base-Base interactions energy: -253.361 where: short stacking energy: -113.575 Base-Backbone interact. energy: -0.019 local terms energy: -106.226404 where: bonds (distance) C4'-P energy: -12.639 bonds (distance) P-C4' energy: -20.058 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -34.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -303.492315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.492315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.492315 (E_RNA) where: Base-Base interactions energy: -207.736 where: short stacking energy: -95.263 Base-Backbone interact. energy: -0.504 local terms energy: -95.251788 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -7.097 tors. eta vs tors. theta energy: -26.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -261.782113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.782113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.782113 (E_RNA) where: Base-Base interactions energy: -190.811 where: short stacking energy: -71.861 Base-Backbone interact. energy: -0.209 local terms energy: -70.761735 where: bonds (distance) C4'-P energy: -3.261 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -22.044 flat angles P-C4'-P energy: -9.961 tors. eta vs tors. theta energy: -11.626 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: 4 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -111.646732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.646732 (E_RNA) where: Base-Base interactions energy: -46.504 where: short stacking energy: -29.717 Base-Backbone interact. energy: -1.599 local terms energy: -63.544100 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -11.846 tors. eta vs tors. theta energy: 3.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -106.815381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.815381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.815381 (E_RNA) where: Base-Base interactions energy: -38.918 where: short stacking energy: -25.604 Base-Backbone interact. energy: -0.838 local terms energy: -67.059322 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -17.005 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: 2.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -394.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.664421 (E_RNA) where: Base-Base interactions energy: -270.453 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.272 local terms energy: -123.938815 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -18.670 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -37.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -392.117681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.117681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.117681 (E_RNA) where: Base-Base interactions energy: -267.694 where: short stacking energy: -121.802 Base-Backbone interact. energy: -0.529 local terms energy: -123.895249 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -377.579937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.579937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.579937 (E_RNA) where: Base-Base interactions energy: -251.977 where: short stacking energy: -114.237 Base-Backbone interact. energy: -0.418 local terms energy: -125.185327 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.524 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -34.613 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: 4, replica: 7 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -368.924718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.924718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.924718 (E_RNA) where: Base-Base interactions energy: -254.719 where: short stacking energy: -117.040 Base-Backbone interact. energy: -0.002 local terms energy: -114.203510 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -34.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -361.618585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.618585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.618585 (E_RNA) where: Base-Base interactions energy: -244.686 where: short stacking energy: -112.362 Base-Backbone interact. energy: -0.051 local terms energy: -116.881985 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -24.750 flat angles C4'-P-C4' energy: -26.750 flat angles P-C4'-P energy: -9.978 tors. eta vs tors. theta energy: -33.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -331.695318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.695318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.695318 (E_RNA) where: Base-Base interactions energy: -223.861 where: short stacking energy: -88.259 Base-Backbone interact. energy: -0.009 local terms energy: -107.825121 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -300.132289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.132289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.132289 (E_RNA) where: Base-Base interactions energy: -205.969 where: short stacking energy: -76.152 Base-Backbone interact. energy: -0.059 local terms energy: -94.103412 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -9.410 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -332.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.361615 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -101.092 Base-Backbone interact. energy: -0.411 local terms energy: -100.391473 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -28.110 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: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -103.907587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.907587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.907587 (E_RNA) where: Base-Base interactions energy: -27.446 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.114 local terms energy: -76.347714 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: 1.151 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: 364 Temperature: 1.350000 Total energy: -109.626793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.626793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.626793 (E_RNA) where: Base-Base interactions energy: -39.433 where: short stacking energy: -35.172 Base-Backbone interact. energy: -0.093 local terms energy: -70.100879 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -17.180 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -5.235 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: 1, replica: 8 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -400.684092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.684092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.684092 (E_RNA) where: Base-Base interactions energy: -272.129 where: short stacking energy: -122.931 Base-Backbone interact. energy: -1.000 local terms energy: -127.554902 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -34.161 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -384.134275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.134275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.134275 (E_RNA) where: Base-Base interactions energy: -261.560 where: short stacking energy: -116.174 Base-Backbone interact. energy: -0.431 local terms energy: -122.143756 where: bonds (distance) C4'-P energy: -18.963 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -34.410 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -377.976828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.976828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.976828 (E_RNA) where: Base-Base interactions energy: -254.013 where: short stacking energy: -114.765 Base-Backbone interact. energy: -0.046 local terms energy: -123.917315 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -19.736 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: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -369.423729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.423729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.423729 (E_RNA) where: Base-Base interactions energy: -252.053 where: short stacking energy: -99.880 Base-Backbone interact. energy: -0.120 local terms energy: -117.250000 where: bonds (distance) C4'-P energy: -20.726 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -36.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -359.060321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.060321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.060321 (E_RNA) where: Base-Base interactions energy: -249.699 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.212 local terms energy: -109.148774 where: bonds (distance) C4'-P energy: -13.718 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -24.558 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -35.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -313.743349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.743349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.743349 (E_RNA) where: Base-Base interactions energy: -215.890 where: short stacking energy: -96.084 Base-Backbone interact. energy: -0.177 local terms energy: -97.676915 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -11.505 tors. eta vs tors. theta energy: -24.949 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: 365 Temperature: 1.200000 Total energy: -295.349417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.349417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.349417 (E_RNA) where: Base-Base interactions energy: -202.794 where: short stacking energy: -87.285 Base-Backbone interact. energy: -0.421 local terms energy: -92.134220 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -17.719 flat angles C4'-P-C4' energy: -21.027 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -19.716 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: 10 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -299.380916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.380916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.380916 (E_RNA) where: Base-Base interactions energy: -191.140 where: short stacking energy: -89.854 Base-Backbone interact. energy: -2.195 local terms energy: -106.046103 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.145 tors. eta vs tors. theta energy: -29.697 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: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -113.178993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.178993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.178993 (E_RNA) where: Base-Base interactions energy: -41.650 where: short stacking energy: -35.963 Base-Backbone interact. energy: -0.339 local terms energy: -71.189890 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.974 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: 0.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -110.050145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.050145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.050145 (E_RNA) where: Base-Base interactions energy: -44.226 where: short stacking energy: -28.066 Base-Backbone interact. energy: 0.755 local terms energy: -66.578806 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -14.246 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -12.180 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: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -393.114036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.114036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.114036 (E_RNA) where: Base-Base interactions energy: -259.613 where: short stacking energy: -125.868 Base-Backbone interact. energy: -0.311 local terms energy: -133.189901 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -36.310 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -390.729349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.729349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.729349 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -117.309 Base-Backbone interact. energy: -1.053 local terms energy: -129.450565 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -19.345 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: 3, replica: 6 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -368.486920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.486920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.486920 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -104.881 Base-Backbone interact. energy: -1.243 local terms energy: -114.030121 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -10.470 tors. eta vs tors. theta energy: -34.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -372.159278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159278 (E_RNA) where: Base-Base interactions energy: -253.675 where: short stacking energy: -112.237 Base-Backbone interact. energy: -0.667 local terms energy: -117.817275 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -33.404 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: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -358.674331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.674331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.674331 (E_RNA) where: Base-Base interactions energy: -237.752 where: short stacking energy: -106.532 Base-Backbone interact. energy: -0.009 local terms energy: -120.913199 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.553 flat angles P-C4'-P energy: -17.332 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: 5 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -326.667003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.667003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.667003 (E_RNA) where: Base-Base interactions energy: -214.222 where: short stacking energy: -80.539 Base-Backbone interact. energy: -0.156 local terms energy: -112.289404 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -27.249 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -29.190 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: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -286.174703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.174703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.174703 (E_RNA) where: Base-Base interactions energy: -195.628 where: short stacking energy: -83.839 Base-Backbone interact. energy: -0.901 local terms energy: -89.646020 where: bonds (distance) C4'-P energy: -18.355 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -283.973547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.973547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.973547 (E_RNA) where: Base-Base interactions energy: -198.401 where: short stacking energy: -85.439 Base-Backbone interact. energy: -0.176 local terms energy: -85.396860 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -6.346 tors. eta vs tors. theta energy: -19.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -124.753850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.753850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.753850 (E_RNA) where: Base-Base interactions energy: -55.808 where: short stacking energy: -32.140 Base-Backbone interact. energy: 1.899 local terms energy: -70.845447 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.631 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: 2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -116.815283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.815283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.815283 (E_RNA) where: Base-Base interactions energy: -54.517 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.377 local terms energy: -61.920974 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -19.672 flat angles P-C4'-P energy: -8.139 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: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -398.520766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.520766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.520766 (E_RNA) where: Base-Base interactions energy: -270.449 where: short stacking energy: -121.916 Base-Backbone interact. energy: 0.869 local terms energy: -128.940978 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.621 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: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -393.466419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.466419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.466419 (E_RNA) where: Base-Base interactions energy: -274.507 where: short stacking energy: -120.795 Base-Backbone interact. energy: -0.639 local terms energy: -118.320613 where: bonds (distance) C4'-P energy: -14.029 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -39.694 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: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -371.026676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.026676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.026676 (E_RNA) where: Base-Base interactions energy: -256.080 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.640 local terms energy: -114.306256 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -14.301 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: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -373.933386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.933386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.933386 (E_RNA) where: Base-Base interactions energy: -255.233 where: short stacking energy: -118.585 Base-Backbone interact. energy: 0.120 local terms energy: -118.820500 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -21.589 flat angles C4'-P-C4' energy: -27.991 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -364.047256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.047256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.047256 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -108.154 Base-Backbone interact. energy: -0.437 local terms energy: -119.202058 where: bonds (distance) C4'-P energy: -24.403 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -32.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -315.998018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.998018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.998018 (E_RNA) where: Base-Base interactions energy: -215.229 where: short stacking energy: -88.986 Base-Backbone interact. energy: -0.049 local terms energy: -100.719868 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -32.176 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -292.254056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.254056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.254056 (E_RNA) where: Base-Base interactions energy: -197.874 where: short stacking energy: -80.566 Base-Backbone interact. energy: 0.470 local terms energy: -94.849815 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -17.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -304.124384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.124384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.124384 (E_RNA) where: Base-Base interactions energy: -200.351 where: short stacking energy: -88.923 Base-Backbone interact. energy: -0.102 local terms energy: -103.671148 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -22.890 flat angles P-C4'-P energy: -4.903 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -125.075492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.075492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.075492 (E_RNA) where: Base-Base interactions energy: -51.925 where: short stacking energy: -44.465 Base-Backbone interact. energy: -0.165 local terms energy: -72.985956 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -17.702 flat angles P-C4'-P energy: -4.096 tors. eta vs tors. theta energy: -12.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -102.071436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.071436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.071436 (E_RNA) where: Base-Base interactions energy: -38.071 where: short stacking energy: -33.205 Base-Backbone interact. energy: -0.228 local terms energy: -63.772228 where: bonds (distance) C4'-P energy: -18.924 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -10.657 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -5.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -390.192314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.192314 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -123.509 Base-Backbone interact. energy: -0.283 local terms energy: -122.151943 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -31.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -389.542793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.542793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.542793 (E_RNA) where: Base-Base interactions energy: -266.673 where: short stacking energy: -127.752 Base-Backbone interact. energy: -0.000 local terms energy: -122.869599 where: bonds (distance) C4'-P energy: -20.300 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -35.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -383.213015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.213015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.213015 (E_RNA) where: Base-Base interactions energy: -265.206 where: short stacking energy: -113.704 Base-Backbone interact. energy: -0.466 local terms energy: -117.541275 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -372.873269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.873269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.873269 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.009 local terms energy: -112.197158 where: bonds (distance) C4'-P energy: -13.248 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -346.521322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.521322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.521322 (E_RNA) where: Base-Base interactions energy: -233.552 where: short stacking energy: -98.844 Base-Backbone interact. energy: -0.077 local terms energy: -112.892569 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -21.412 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -28.960 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: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -317.985210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.985210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.985210 (E_RNA) where: Base-Base interactions energy: -212.322 where: short stacking energy: -91.280 Base-Backbone interact. energy: -0.479 local terms energy: -105.184005 where: bonds (distance) C4'-P energy: -14.548 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -27.279 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: 7, replica: 10 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -302.087953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.087953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.087953 (E_RNA) where: Base-Base interactions energy: -206.898 where: short stacking energy: -90.580 Base-Backbone interact. energy: -0.243 local terms energy: -94.946949 where: bonds (distance) C4'-P energy: -17.144 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -20.763 flat angles P-C4'-P energy: -14.791 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: 3 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -279.310781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.310781 (E_RNA) where: Base-Base interactions energy: -186.044 where: short stacking energy: -79.328 Base-Backbone interact. energy: -0.062 local terms energy: -93.204053 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -19.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -117.922191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.922191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.922191 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -35.719 Base-Backbone interact. energy: -0.398 local terms energy: -66.904854 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -7.522 tors. eta vs tors. theta energy: -0.681 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: 368 Temperature: 1.350000 Total energy: -123.690160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.690160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.690160 (E_RNA) where: Base-Base interactions energy: -55.987 where: short stacking energy: -55.143 Base-Backbone interact. energy: -0.019 local terms energy: -67.684544 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -10.558 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -9.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -394.075764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.075764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.075764 (E_RNA) where: Base-Base interactions energy: -266.830 where: short stacking energy: -108.530 Base-Backbone interact. energy: -0.323 local terms energy: -126.922167 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -381.333087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.333087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.333087 (E_RNA) where: Base-Base interactions energy: -258.404 where: short stacking energy: -111.513 Base-Backbone interact. energy: -0.805 local terms energy: -122.123304 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -21.163 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -37.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -365.333762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.333762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.333762 (E_RNA) where: Base-Base interactions energy: -253.764 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.001 local terms energy: -111.568596 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -31.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -365.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.717343 (E_RNA) where: Base-Base interactions energy: -250.838 where: short stacking energy: -120.655 Base-Backbone interact. energy: -0.092 local terms energy: -114.788024 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -11.137 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -354.496803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.496803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.496803 (E_RNA) where: Base-Base interactions energy: -244.005 where: short stacking energy: -109.356 Base-Backbone interact. energy: -0.000 local terms energy: -110.490924 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -325.024120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.024120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.024120 (E_RNA) where: Base-Base interactions energy: -221.908 where: short stacking energy: -93.351 Base-Backbone interact. energy: -0.074 local terms energy: -103.042255 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -12.434 tors. eta vs tors. theta energy: -28.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -304.311899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.311899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.311899 (E_RNA) where: Base-Base interactions energy: -202.517 where: short stacking energy: -85.779 Base-Backbone interact. energy: -0.085 local terms energy: -101.710740 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -24.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -286.803995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.803995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.803995 (E_RNA) where: Base-Base interactions energy: -194.241 where: short stacking energy: -82.728 Base-Backbone interact. energy: 1.537 local terms energy: -94.100045 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.866 flat angles P-C4'-P energy: -9.783 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -115.504399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.504399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.504399 (E_RNA) where: Base-Base interactions energy: -52.244 where: short stacking energy: -42.040 Base-Backbone interact. energy: -1.067 local terms energy: -62.193715 where: bonds (distance) C4'-P energy: -12.722 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -6.694 tors. eta vs tors. theta energy: -5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -102.455499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455499 (E_RNA) where: Base-Base interactions energy: -32.527 where: short stacking energy: -16.524 Base-Backbone interact. energy: -0.764 local terms energy: -69.165212 where: bonds (distance) C4'-P energy: -16.784 bonds (distance) P-C4' energy: -17.525 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -2.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -395.040823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.040823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.040823 (E_RNA) where: Base-Base interactions energy: -267.448 where: short stacking energy: -119.005 Base-Backbone interact. energy: -0.726 local terms energy: -126.866073 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.879 tors. eta vs tors. theta energy: -40.443 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: 2, replica: 8 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -390.350424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.350424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.350424 (E_RNA) where: Base-Base interactions energy: -267.581 where: short stacking energy: -122.190 Base-Backbone interact. energy: -0.386 local terms energy: -122.383669 where: bonds (distance) C4'-P energy: -24.544 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -15.045 tors. eta vs tors. theta energy: -36.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -389.706363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.706363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.706363 (E_RNA) where: Base-Base interactions energy: -260.718 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.247 local terms energy: -128.740839 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -356.351399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.351399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.351399 (E_RNA) where: Base-Base interactions energy: -236.909 where: short stacking energy: -105.535 Base-Backbone interact. energy: -0.089 local terms energy: -119.353203 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -31.920 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: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -344.953417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.953417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.953417 (E_RNA) where: Base-Base interactions energy: -246.111 where: short stacking energy: -109.239 Base-Backbone interact. energy: 1.889 local terms energy: -100.731557 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -16.816 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -31.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -356.944275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.944275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.944275 (E_RNA) where: Base-Base interactions energy: -246.340 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.139 local terms energy: -110.465084 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -21.715 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -294.111283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.111283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.111283 (E_RNA) where: Base-Base interactions energy: -185.286 where: short stacking energy: -89.368 Base-Backbone interact. energy: 0.198 local terms energy: -109.023056 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -26.218 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: 3 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -258.975247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.975247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.975247 (E_RNA) where: Base-Base interactions energy: -174.073 where: short stacking energy: -67.460 Base-Backbone interact. energy: 0.921 local terms energy: -85.823501 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -14.528 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -18.617 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: 4 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -123.082933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.082933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.082933 (E_RNA) where: Base-Base interactions energy: -46.171 where: short stacking energy: -34.856 Base-Backbone interact. energy: 3.549 local terms energy: -80.461619 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -8.967 tors. eta vs tors. theta energy: -7.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -128.320151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.320151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.320151 (E_RNA) where: Base-Base interactions energy: -64.774 where: short stacking energy: -37.667 Base-Backbone interact. energy: -0.367 local terms energy: -63.179199 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -1.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -398.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.116051 (E_RNA) where: Base-Base interactions energy: -267.392 where: short stacking energy: -122.426 Base-Backbone interact. energy: -0.001 local terms energy: -130.723448 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -24.056 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -37.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -387.330595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.330595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.330595 (E_RNA) where: Base-Base interactions energy: -260.162 where: short stacking energy: -117.470 Base-Backbone interact. energy: -1.611 local terms energy: -125.557413 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -38.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -382.228112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.228112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.228112 (E_RNA) where: Base-Base interactions energy: -254.623 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.090 local terms energy: -127.514970 where: bonds (distance) C4'-P energy: -26.685 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.886 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: 6 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -376.044196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.044196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.044196 (E_RNA) where: Base-Base interactions energy: -259.797 where: short stacking energy: -116.734 Base-Backbone interact. energy: -0.337 local terms energy: -115.910158 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -366.669063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.669063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.669063 (E_RNA) where: Base-Base interactions energy: -252.552 where: short stacking energy: -112.740 Base-Backbone interact. energy: -0.001 local terms energy: -114.115912 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -332.566034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.566034 (E_RNA) where: Base-Base interactions energy: -216.977 where: short stacking energy: -94.869 Base-Backbone interact. energy: -0.327 local terms energy: -115.262004 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -22.611 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -15.714 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: 7, replica: 5 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -281.404260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.404260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.404260 (E_RNA) where: Base-Base interactions energy: -181.166 where: short stacking energy: -68.019 Base-Backbone interact. energy: -0.038 local terms energy: -100.200493 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.430 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -19.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -126.294661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.294661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.294661 (E_RNA) where: Base-Base interactions energy: -63.732 where: short stacking energy: -29.070 Base-Backbone interact. energy: -0.401 local terms energy: -62.162079 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: 11.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -229.126782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.126782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.126782 (E_RNA) where: Base-Base interactions energy: -157.743 where: short stacking energy: -56.770 Base-Backbone interact. energy: 1.069 local terms energy: -72.452517 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -24.773 flat angles C4'-P-C4' energy: -14.942 flat angles P-C4'-P energy: -12.159 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: 371 Temperature: 1.350000 Total energy: -100.846521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.846521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.846521 (E_RNA) where: Base-Base interactions energy: -34.758 where: short stacking energy: -21.921 Base-Backbone interact. energy: 0.029 local terms energy: -66.117696 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: 4.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -393.551954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.551954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.551954 (E_RNA) where: Base-Base interactions energy: -274.882 where: short stacking energy: -117.653 Base-Backbone interact. energy: -0.528 local terms energy: -118.141955 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -17.959 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: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -384.762979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.762979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.762979 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -110.215 Base-Backbone interact. energy: 0.905 local terms energy: -126.859386 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -18.326 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -36.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -370.873410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.873410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.873410 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.005 local terms energy: -112.502024 where: bonds (distance) C4'-P energy: -18.973 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -22.953 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -32.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -371.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.064170 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -103.328 Base-Backbone interact. energy: -0.067 local terms energy: -119.479720 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -361.500540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.500540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.500540 (E_RNA) where: Base-Base interactions energy: -245.171 where: short stacking energy: -107.037 Base-Backbone interact. energy: -1.236 local terms energy: -115.093512 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -14.973 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: 10 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -316.888946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.888946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.888946 (E_RNA) where: Base-Base interactions energy: -213.331 where: short stacking energy: -100.719 Base-Backbone interact. energy: -0.003 local terms energy: -103.554339 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -23.395 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -28.688 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: 372 Temperature: 1.200000 Total energy: -290.429034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.429034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.429034 (E_RNA) where: Base-Base interactions energy: -199.722 where: short stacking energy: -81.838 Base-Backbone interact. energy: -0.311 local terms energy: -90.396112 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -20.965 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: 372 Temperature: 1.250000 Total energy: -132.790814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.790814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.790814 (E_RNA) where: Base-Base interactions energy: -53.283 where: short stacking energy: -53.545 Base-Backbone interact. energy: -0.289 local terms energy: -79.219054 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -14.993 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -4.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -279.310099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.310099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.310099 (E_RNA) where: Base-Base interactions energy: -177.741 where: short stacking energy: -83.674 Base-Backbone interact. energy: -0.675 local terms energy: -100.894141 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -12.845 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: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -101.828642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.828642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.828642 (E_RNA) where: Base-Base interactions energy: -29.786 where: short stacking energy: -21.621 Base-Backbone interact. energy: -0.417 local terms energy: -71.626428 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -12.899 tors. eta vs tors. theta energy: 2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -395.370424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.370424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.370424 (E_RNA) where: Base-Base interactions energy: -267.016 where: short stacking energy: -120.198 Base-Backbone interact. energy: -2.096 local terms energy: -126.257837 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -37.792 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: 2 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -387.322733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.322733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.322733 (E_RNA) where: Base-Base interactions energy: -261.068 where: short stacking energy: -115.240 Base-Backbone interact. energy: -2.776 local terms energy: -123.478454 where: bonds (distance) C4'-P energy: -20.816 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -23.848 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -369.645189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.645189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.645189 (E_RNA) where: Base-Base interactions energy: -245.886 where: short stacking energy: -107.029 Base-Backbone interact. energy: -0.700 local terms energy: -123.059449 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -20.378 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -33.129 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: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -373.249209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249209 (E_RNA) where: Base-Base interactions energy: -248.766 where: short stacking energy: -115.386 Base-Backbone interact. energy: -0.625 local terms energy: -123.858138 where: bonds (distance) C4'-P energy: -21.020 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -38.151 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: 1 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -365.574899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.574899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.574899 (E_RNA) where: Base-Base interactions energy: -240.970 where: short stacking energy: -104.148 Base-Backbone interact. energy: -0.045 local terms energy: -124.559864 where: bonds (distance) C4'-P energy: -22.948 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -15.460 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: 373 Temperature: 1.150000 Total energy: -306.387459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.387459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.387459 (E_RNA) where: Base-Base interactions energy: -208.465 where: short stacking energy: -98.580 Base-Backbone interact. energy: -0.328 local terms energy: -97.594060 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -10.722 tors. eta vs tors. theta energy: -25.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -294.169572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.169572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.169572 (E_RNA) where: Base-Base interactions energy: -193.537 where: short stacking energy: -82.259 Base-Backbone interact. energy: -0.109 local terms energy: -100.524123 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -13.398 tors. eta vs tors. theta energy: -23.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -298.480677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.480677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.480677 (E_RNA) where: Base-Base interactions energy: -207.228 where: short stacking energy: -87.190 Base-Backbone interact. energy: -0.139 local terms energy: -91.113912 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -18.303 flat angles C4'-P-C4' energy: -16.789 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -114.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.707536 (E_RNA) where: Base-Base interactions energy: -39.495 where: short stacking energy: -38.243 Base-Backbone interact. energy: 0.956 local terms energy: -76.168136 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.752 flat angles C4'-P-C4' energy: -19.190 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -2.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -106.446764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.446764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.446764 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -17.930 Base-Backbone interact. energy: 0.711 local terms energy: -66.190085 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -16.410 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: 6.823 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: 2 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -396.378430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.378430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.378430 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -122.131 Base-Backbone interact. energy: 1.135 local terms energy: -130.408040 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -373.057537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.057537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.057537 (E_RNA) where: Base-Base interactions energy: -252.626 where: short stacking energy: -112.072 Base-Backbone interact. energy: -0.077 local terms energy: -120.355008 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -34.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -384.256621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.256621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.256621 (E_RNA) where: Base-Base interactions energy: -265.816 where: short stacking energy: -112.353 Base-Backbone interact. energy: -1.091 local terms energy: -117.349615 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -16.113 flat angles C4'-P-C4' energy: -22.760 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -35.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -371.881156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.881156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.881156 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -111.153 Base-Backbone interact. energy: -0.053 local terms energy: -120.070371 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -24.682 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -366.012653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.012653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.012653 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.407 local terms energy: -106.140484 where: bonds (distance) C4'-P energy: -15.891 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -12.026 tors. eta vs tors. theta energy: -31.080 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: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -305.395715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.395715 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -82.819 Base-Backbone interact. energy: -0.338 local terms energy: -101.817130 where: bonds (distance) C4'-P energy: -17.124 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -19.621 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -27.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -312.982686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.982686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.982686 (E_RNA) where: Base-Base interactions energy: -201.580 where: short stacking energy: -93.318 Base-Backbone interact. energy: -0.346 local terms energy: -111.055963 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -28.830 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: 3 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -287.822668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.822668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.822668 (E_RNA) where: Base-Base interactions energy: -194.207 where: short stacking energy: -85.226 Base-Backbone interact. energy: -0.661 local terms energy: -92.955119 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -23.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -123.052316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.052316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.052316 (E_RNA) where: Base-Base interactions energy: -48.629 where: short stacking energy: -29.424 Base-Backbone interact. energy: -0.438 local terms energy: -73.985024 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -16.407 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: -5.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -106.804783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.804783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.804783 (E_RNA) where: Base-Base interactions energy: -46.004 where: short stacking energy: -42.438 Base-Backbone interact. energy: 2.770 local terms energy: -63.570507 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -13.824 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: 2.173 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: 2 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -392.118101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.118101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.118101 (E_RNA) where: Base-Base interactions energy: -267.815 where: short stacking energy: -113.968 Base-Backbone interact. energy: -0.039 local terms energy: -124.263631 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -15.293 tors. eta vs tors. theta energy: -33.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -385.582346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.582346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.582346 (E_RNA) where: Base-Base interactions energy: -263.756 where: short stacking energy: -119.387 Base-Backbone interact. energy: -0.691 local terms energy: -121.135965 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -27.921 flat angles C4'-P-C4' energy: -19.486 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -376.458767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.458767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.458767 (E_RNA) where: Base-Base interactions energy: -258.563 where: short stacking energy: -111.165 Base-Backbone interact. energy: -0.096 local terms energy: -117.799668 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -13.537 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: 4, replica: 1 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -366.308634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308634 (E_RNA) where: Base-Base interactions energy: -239.887 where: short stacking energy: -109.668 Base-Backbone interact. energy: -0.031 local terms energy: -126.390323 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -20.193 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -359.352786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.352786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.352786 (E_RNA) where: Base-Base interactions energy: -245.363 where: short stacking energy: -106.192 Base-Backbone interact. energy: -0.108 local terms energy: -113.882230 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -9.348 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: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -319.029450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.029450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.029450 (E_RNA) where: Base-Base interactions energy: -206.488 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.419 local terms energy: -112.122590 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -17.610 tors. eta vs tors. theta energy: -24.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -321.325742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.325742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.325742 (E_RNA) where: Base-Base interactions energy: -218.852 where: short stacking energy: -96.143 Base-Backbone interact. energy: -0.043 local terms energy: -102.431097 where: bonds (distance) C4'-P energy: -19.673 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -27.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -291.204608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.204608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.204608 (E_RNA) where: Base-Base interactions energy: -198.430 where: short stacking energy: -78.077 Base-Backbone interact. energy: 0.862 local terms energy: -93.636627 where: bonds (distance) C4'-P energy: -14.522 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -22.061 flat angles P-C4'-P energy: -13.792 tors. eta vs tors. theta energy: -26.176 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: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -131.345348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.345348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.345348 (E_RNA) where: Base-Base interactions energy: -50.006 where: short stacking energy: -48.589 Base-Backbone interact. energy: -0.136 local terms energy: -81.204302 where: bonds (distance) C4'-P energy: -17.329 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -10.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -134.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.123743 (E_RNA) where: Base-Base interactions energy: -52.753 where: short stacking energy: -38.789 Base-Backbone interact. energy: 0.881 local terms energy: -82.251955 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -18.191 flat angles P-C4'-P energy: -16.002 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: 1, replica: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.669910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.669910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.669910 (E_RNA) where: Base-Base interactions energy: -272.452 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.090 local terms energy: -121.127376 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -25.197 flat angles C4'-P-C4' energy: -19.200 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -32.626 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: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -393.756771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.756771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.756771 (E_RNA) where: Base-Base interactions energy: -270.663 where: short stacking energy: -118.994 Base-Backbone interact. energy: -0.001 local terms energy: -123.092722 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -35.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -374.661812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.661812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.661812 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.014 local terms energy: -120.732054 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -24.143 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -15.634 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: 4, replica: 1 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -370.585898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.585898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585898 (E_RNA) where: Base-Base interactions energy: -255.537 where: short stacking energy: -117.185 Base-Backbone interact. energy: -0.062 local terms energy: -114.986960 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -11.949 flat angles C4'-P-C4' energy: -25.670 flat angles P-C4'-P energy: -18.939 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -355.475625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.475625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.475625 (E_RNA) where: Base-Base interactions energy: -249.923 where: short stacking energy: -110.633 Base-Backbone interact. energy: -0.006 local terms energy: -105.546257 where: bonds (distance) C4'-P energy: -14.165 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -328.250769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.250769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.250769 (E_RNA) where: Base-Base interactions energy: -213.755 where: short stacking energy: -93.226 Base-Backbone interact. energy: -0.642 local terms energy: -113.853807 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.044 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -29.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -305.316864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.316864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.316864 (E_RNA) where: Base-Base interactions energy: -190.777 where: short stacking energy: -85.264 Base-Backbone interact. energy: -0.807 local terms energy: -113.732638 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -26.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -305.964286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.964286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.964286 (E_RNA) where: Base-Base interactions energy: -208.789 where: short stacking energy: -87.741 Base-Backbone interact. energy: -1.326 local terms energy: -95.849871 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -14.430 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -15.276 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: 9, replica: 9 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -115.071935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.071935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.071935 (E_RNA) where: Base-Base interactions energy: -46.016 where: short stacking energy: -46.016 Base-Backbone interact. energy: -0.508 local terms energy: -68.547513 where: bonds (distance) C4'-P energy: -14.539 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -12.528 flat angles P-C4'-P energy: -11.669 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -113.484667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.484667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.484667 (E_RNA) where: Base-Base interactions energy: -44.979 where: short stacking energy: -33.671 Base-Backbone interact. energy: -0.261 local terms energy: -68.245020 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -15.472 flat angles P-C4'-P energy: -7.502 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: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -387.578688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.578688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.578688 (E_RNA) where: Base-Base interactions energy: -260.646 where: short stacking energy: -110.542 Base-Backbone interact. energy: -0.060 local terms energy: -126.872955 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -20.383 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -383.380525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.380525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.380525 (E_RNA) where: Base-Base interactions energy: -267.217 where: short stacking energy: -113.023 Base-Backbone interact. energy: 0.340 local terms energy: -116.504013 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -20.758 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -38.260 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -389.618897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.618897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.618897 (E_RNA) where: Base-Base interactions energy: -265.532 where: short stacking energy: -123.666 Base-Backbone interact. energy: -0.636 local terms energy: -123.450461 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -24.517 flat angles P-C4'-P energy: -17.547 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: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -367.623450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.623450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.623450 (E_RNA) where: Base-Base interactions energy: -245.441 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.085 local terms energy: -122.096921 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -25.389 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -17.518 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: 1 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -365.670565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.670565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.670565 (E_RNA) where: Base-Base interactions energy: -262.131 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.240 local terms energy: -103.299715 where: bonds (distance) C4'-P energy: -11.505 bonds (distance) P-C4' energy: -16.970 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -32.317 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: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -307.841219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.841219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.841219 (E_RNA) where: Base-Base interactions energy: -206.788 where: short stacking energy: -79.067 Base-Backbone interact. energy: -0.420 local terms energy: -100.633706 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -23.866 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -17.014 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -312.081334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.081334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.081334 (E_RNA) where: Base-Base interactions energy: -211.802 where: short stacking energy: -84.052 Base-Backbone interact. energy: -0.677 local terms energy: -99.602355 where: bonds (distance) C4'-P energy: -17.236 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -19.004 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -26.930 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -303.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.840739 (E_RNA) where: Base-Base interactions energy: -198.873 where: short stacking energy: -88.879 Base-Backbone interact. energy: -0.460 local terms energy: -104.507976 where: bonds (distance) C4'-P energy: -15.726 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -30.111 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: 9 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -111.624084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.624084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.624084 (E_RNA) where: Base-Base interactions energy: -48.311 where: short stacking energy: -37.590 Base-Backbone interact. energy: -0.657 local terms energy: -62.656381 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -6.332 flat angles P-C4'-P energy: -8.370 tors. eta vs tors. theta energy: -5.813 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: 10, replica: 4 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -110.818446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.818446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.818446 (E_RNA) where: Base-Base interactions energy: -40.409 where: short stacking energy: -39.962 Base-Backbone interact. energy: -0.259 local terms energy: -70.150225 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -8.122 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: 2 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -389.889743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.889743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.889743 (E_RNA) where: Base-Base interactions energy: -269.654 where: short stacking energy: -109.772 Base-Backbone interact. energy: -0.171 local terms energy: -120.064864 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -33.574 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -380.363839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.363839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.363839 (E_RNA) where: Base-Base interactions energy: -263.585 where: short stacking energy: -116.144 Base-Backbone interact. energy: -3.100 local terms energy: -113.679548 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.591 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -35.571 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: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -382.564782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.564782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.564782 (E_RNA) where: Base-Base interactions energy: -251.312 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.005 local terms energy: -131.247847 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.582 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -362.982174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.982174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.982174 (E_RNA) where: Base-Base interactions energy: -251.697 where: short stacking energy: -122.183 Base-Backbone interact. energy: -0.428 local terms energy: -110.857702 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -20.943 flat angles P-C4'-P energy: -10.266 tors. eta vs tors. theta energy: -35.287 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: 5, replica: 1 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -363.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.946791 (E_RNA) where: Base-Base interactions energy: -249.624 where: short stacking energy: -106.617 Base-Backbone interact. energy: 1.119 local terms energy: -115.440916 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -29.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -336.457810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.457810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.457810 (E_RNA) where: Base-Base interactions energy: -231.652 where: short stacking energy: -102.043 Base-Backbone interact. energy: -0.035 local terms energy: -104.770074 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -17.199 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -30.121 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: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -304.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.640971 (E_RNA) where: Base-Base interactions energy: -202.495 where: short stacking energy: -80.874 Base-Backbone interact. energy: 0.073 local terms energy: -102.219605 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -26.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -301.481890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.481890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.481890 (E_RNA) where: Base-Base interactions energy: -209.418 where: short stacking energy: -83.463 Base-Backbone interact. energy: -0.435 local terms energy: -91.629116 where: bonds (distance) C4'-P energy: -16.514 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -18.939 flat angles P-C4'-P energy: -13.801 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: 9, replica: 4 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -105.417773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.417773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.417773 (E_RNA) where: Base-Base interactions energy: -37.583 where: short stacking energy: -36.601 Base-Backbone interact. energy: 0.430 local terms energy: -68.265333 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -19.141 flat angles C4'-P-C4' energy: -15.820 flat angles P-C4'-P energy: -7.393 tors. eta vs tors. theta energy: -1.170 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: 9 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -113.330620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.330620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.330620 (E_RNA) where: Base-Base interactions energy: -46.657 where: short stacking energy: -45.434 Base-Backbone interact. energy: -0.202 local terms energy: -66.472277 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -0.921 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: 2 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -391.490531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.490531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.490531 (E_RNA) where: Base-Base interactions energy: -260.401 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.009 local terms energy: -131.080584 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -27.484 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.089 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -385.798820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.798820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.798820 (E_RNA) where: Base-Base interactions energy: -266.502 where: short stacking energy: -120.803 Base-Backbone interact. energy: -0.001 local terms energy: -119.295666 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.374 tors. eta vs tors. theta energy: -31.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -363.377050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.377050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.377050 (E_RNA) where: Base-Base interactions energy: -252.452 where: short stacking energy: -113.716 Base-Backbone interact. energy: 1.146 local terms energy: -112.071815 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -358.760311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.760311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.760311 (E_RNA) where: Base-Base interactions energy: -253.656 where: short stacking energy: -111.590 Base-Backbone interact. energy: -0.230 local terms energy: -104.874227 where: bonds (distance) C4'-P energy: -15.070 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -366.149841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.149841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.149841 (E_RNA) where: Base-Base interactions energy: -241.109 where: short stacking energy: -99.852 Base-Backbone interact. energy: -0.907 local terms energy: -124.133569 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -33.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -325.155400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.155400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.155400 (E_RNA) where: Base-Base interactions energy: -217.361 where: short stacking energy: -98.809 Base-Backbone interact. energy: -0.186 local terms energy: -107.608965 where: bonds (distance) C4'-P energy: -17.014 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -28.060 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: 10 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -338.970568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970568 (E_RNA) where: Base-Base interactions energy: -224.927 where: short stacking energy: -96.216 Base-Backbone interact. energy: -0.027 local terms energy: -114.015812 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -26.404 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -302.424186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.424186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.424186 (E_RNA) where: Base-Base interactions energy: -203.373 where: short stacking energy: -87.287 Base-Backbone interact. energy: -0.322 local terms energy: -98.729295 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -15.230 tors. eta vs tors. theta energy: -19.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -121.816432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.816432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.816432 (E_RNA) where: Base-Base interactions energy: -53.949 where: short stacking energy: -47.990 Base-Backbone interact. energy: 2.587 local terms energy: -70.454317 where: bonds (distance) C4'-P energy: -18.157 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -17.372 flat angles P-C4'-P energy: -6.278 tors. eta vs tors. theta energy: -3.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -100.454769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.454769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.454769 (E_RNA) where: Base-Base interactions energy: -36.958 where: short stacking energy: -23.692 Base-Backbone interact. energy: 0.191 local terms energy: -63.687259 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -19.085 flat angles P-C4'-P energy: -6.724 tors. eta vs tors. theta energy: 5.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -390.169500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.169500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.169500 (E_RNA) where: Base-Base interactions energy: -272.976 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.245 local terms energy: -116.947875 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -16.327 flat angles C4'-P-C4' energy: -25.924 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -34.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -393.433095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.433095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.433095 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -121.565 Base-Backbone interact. energy: -0.005 local terms energy: -129.485362 where: bonds (distance) C4'-P energy: -19.682 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -25.675 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -39.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -381.418893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.418893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.418893 (E_RNA) where: Base-Base interactions energy: -252.570 where: short stacking energy: -111.764 Base-Backbone interact. energy: -0.045 local terms energy: -128.804029 where: bonds (distance) C4'-P energy: -25.405 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -19.202 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: 4, replica: 1 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -361.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687010 (E_RNA) where: Base-Base interactions energy: -258.287 where: short stacking energy: -113.416 Base-Backbone interact. energy: 0.507 local terms energy: -103.907761 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -373.960368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.960368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.960368 (E_RNA) where: Base-Base interactions energy: -250.508 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.013 local terms energy: -123.439377 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -36.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -321.879379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.879379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.879379 (E_RNA) where: Base-Base interactions energy: -229.191 where: short stacking energy: -91.043 Base-Backbone interact. energy: -0.734 local terms energy: -91.954654 where: bonds (distance) C4'-P energy: -13.390 bonds (distance) P-C4' energy: -17.809 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -26.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -321.409663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.409663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.409663 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -88.293 Base-Backbone interact. energy: -0.028 local terms energy: -103.047506 where: bonds (distance) C4'-P energy: -18.793 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -26.117 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: 10 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -305.899654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.899654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.899654 (E_RNA) where: Base-Base interactions energy: -207.133 where: short stacking energy: -80.481 Base-Backbone interact. energy: -0.036 local terms energy: -98.730503 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -19.503 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -16.910 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: 9, replica: 9 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -113.848373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.848373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.848373 (E_RNA) where: Base-Base interactions energy: -50.724 where: short stacking energy: -21.016 Base-Backbone interact. energy: -0.633 local terms energy: -62.492010 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -117.625369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.625369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.625369 (E_RNA) where: Base-Base interactions energy: -49.217 where: short stacking energy: -46.396 Base-Backbone interact. energy: -0.036 local terms energy: -68.372654 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.893 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -8.346 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -387.859500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859500 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.001 local terms energy: -121.993428 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -387.070423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070423 (E_RNA) where: Base-Base interactions energy: -257.370 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.014 local terms energy: -129.686075 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -394.474027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.474027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.474027 (E_RNA) where: Base-Base interactions energy: -264.774 where: short stacking energy: -124.620 Base-Backbone interact. energy: -0.624 local terms energy: -129.076057 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -38.299 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: 7 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -356.903844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.903844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.903844 (E_RNA) where: Base-Base interactions energy: -233.643 where: short stacking energy: -105.397 Base-Backbone interact. energy: -0.352 local terms energy: -122.909578 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -31.452 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: 1 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -374.159837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.159837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.159837 (E_RNA) where: Base-Base interactions energy: -256.968 where: short stacking energy: -109.686 Base-Backbone interact. energy: -1.420 local terms energy: -115.772099 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -34.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -322.033964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.033964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.033964 (E_RNA) where: Base-Base interactions energy: -223.012 where: short stacking energy: -88.910 Base-Backbone interact. energy: -0.014 local terms energy: -99.008431 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -25.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -319.798190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.798190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.798190 (E_RNA) where: Base-Base interactions energy: -228.355 where: short stacking energy: -88.344 Base-Backbone interact. energy: -0.543 local terms energy: -90.899243 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -8.075 tors. eta vs tors. theta energy: -23.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -302.352239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.352239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.352239 (E_RNA) where: Base-Base interactions energy: -200.180 where: short stacking energy: -92.338 Base-Backbone interact. energy: -0.713 local terms energy: -101.458729 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -17.870 tors. eta vs tors. theta energy: -22.697 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: 9 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -107.707342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.707342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.707342 (E_RNA) where: Base-Base interactions energy: -40.249 where: short stacking energy: -37.247 Base-Backbone interact. energy: -1.215 local terms energy: -66.243264 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -10.766 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -112.121360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.121360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.121360 (E_RNA) where: Base-Base interactions energy: -44.863 where: short stacking energy: -30.918 Base-Backbone interact. energy: -0.969 local terms energy: -66.289982 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -5.951 tors. eta vs tors. theta energy: -0.442 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: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -400.526641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.526641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.526641 (E_RNA) where: Base-Base interactions energy: -267.846 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.592 local terms energy: -132.088731 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -35.795 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -385.254463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.254463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.254463 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -125.163 Base-Backbone interact. energy: -0.395 local terms energy: -117.962936 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -17.878 tors. eta vs tors. theta energy: -37.805 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: 7 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -382.944465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.944465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.944465 (E_RNA) where: Base-Base interactions energy: -254.656 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.226 local terms energy: -128.062498 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -19.919 tors. eta vs tors. theta energy: -37.838 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: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -372.090548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.090548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.090548 (E_RNA) where: Base-Base interactions energy: -258.073 where: short stacking energy: -109.498 Base-Backbone interact. energy: -0.011 local terms energy: -114.005896 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -20.695 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -359.177981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.177981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.177981 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -101.808 Base-Backbone interact. energy: -0.015 local terms energy: -116.610221 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -33.474 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: 6, replica: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -326.826548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.826548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.826548 (E_RNA) where: Base-Base interactions energy: -215.243 where: short stacking energy: -90.299 Base-Backbone interact. energy: -0.137 local terms energy: -111.446385 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -31.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -311.062048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.062048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.062048 (E_RNA) where: Base-Base interactions energy: -205.520 where: short stacking energy: -82.409 Base-Backbone interact. energy: -1.182 local terms energy: -104.360507 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -19.186 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -27.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -306.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.183026 (E_RNA) where: Base-Base interactions energy: -203.439 where: short stacking energy: -80.832 Base-Backbone interact. energy: -0.401 local terms energy: -102.343640 where: bonds (distance) C4'-P energy: -15.148 bonds (distance) P-C4' energy: -25.484 flat angles C4'-P-C4' energy: -22.281 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -23.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -119.073597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.073597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.073597 (E_RNA) where: Base-Base interactions energy: -39.012 where: short stacking energy: -35.388 Base-Backbone interact. energy: -1.526 local terms energy: -78.535552 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -20.299 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -11.257 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: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -115.150738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.150738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.150738 (E_RNA) where: Base-Base interactions energy: -39.965 where: short stacking energy: -35.589 Base-Backbone interact. energy: -0.583 local terms energy: -74.602540 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -6.107 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -393.027569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.027569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.027569 (E_RNA) where: Base-Base interactions energy: -272.943 where: short stacking energy: -117.944 Base-Backbone interact. energy: -0.127 local terms energy: -119.958337 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -37.393 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: 7 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -384.828942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.828942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.828942 (E_RNA) where: Base-Base interactions energy: -266.387 where: short stacking energy: -121.305 Base-Backbone interact. energy: -0.476 local terms energy: -117.965006 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -35.001 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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -378.772957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.772957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.772957 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -118.819 Base-Backbone interact. energy: -1.082 local terms energy: -116.247552 where: bonds (distance) C4'-P energy: -16.563 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -36.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -377.234227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.234227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.234227 (E_RNA) where: Base-Base interactions energy: -261.127 where: short stacking energy: -123.079 Base-Backbone interact. energy: -0.074 local terms energy: -116.032718 where: bonds (distance) C4'-P energy: -21.342 bonds (distance) P-C4' energy: -17.830 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.873 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: 5, replica: 1 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -362.444120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.444120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.444120 (E_RNA) where: Base-Base interactions energy: -248.677 where: short stacking energy: -104.103 Base-Backbone interact. energy: -0.142 local terms energy: -113.624842 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -19.856 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -325.661657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.661657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.661657 (E_RNA) where: Base-Base interactions energy: -216.041 where: short stacking energy: -94.818 Base-Backbone interact. energy: -1.277 local terms energy: -108.343384 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -14.780 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -329.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.290192 (E_RNA) where: Base-Base interactions energy: -220.108 where: short stacking energy: -99.966 Base-Backbone interact. energy: -0.558 local terms energy: -108.624171 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.659 tors. eta vs tors. theta energy: -29.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -297.037540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.037540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.037540 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -82.721 Base-Backbone interact. energy: -1.331 local terms energy: -92.609643 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -8.893 tors. eta vs tors. theta energy: -17.991 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: 383 Temperature: 1.300000 Total energy: -111.165148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.165148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.165148 (E_RNA) where: Base-Base interactions energy: -42.055 where: short stacking energy: -40.582 Base-Backbone interact. energy: -0.185 local terms energy: -68.925062 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -17.499 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -106.553014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.553014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.553014 (E_RNA) where: Base-Base interactions energy: -40.812 where: short stacking energy: -34.791 Base-Backbone interact. energy: -1.299 local terms energy: -64.442745 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.348 flat angles P-C4'-P energy: -8.043 tors. eta vs tors. theta energy: 3.301 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: 384 Temperature: 0.900000 Total energy: -388.992043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.992043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.992043 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -115.363 Base-Backbone interact. energy: -0.082 local terms energy: -125.535503 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -379.533524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.533524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.533524 (E_RNA) where: Base-Base interactions energy: -256.463 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.321 local terms energy: -122.749501 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -20.369 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -393.092804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.092804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.092804 (E_RNA) where: Base-Base interactions energy: -265.051 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.604 local terms energy: -127.438050 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -36.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -378.250346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250346 (E_RNA) where: Base-Base interactions energy: -247.927 where: short stacking energy: -114.184 Base-Backbone interact. energy: -0.815 local terms energy: -129.508314 where: bonds (distance) C4'-P energy: -26.473 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -37.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -359.692754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.692754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.692754 (E_RNA) where: Base-Base interactions energy: -250.270 where: short stacking energy: -108.123 Base-Backbone interact. energy: -0.062 local terms energy: -109.360885 where: bonds (distance) C4'-P energy: -21.154 bonds (distance) P-C4' energy: -18.618 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -13.511 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: 6, replica: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -327.639483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.639483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.639483 (E_RNA) where: Base-Base interactions energy: -230.025 where: short stacking energy: -95.638 Base-Backbone interact. energy: 0.470 local terms energy: -98.084368 where: bonds (distance) C4'-P energy: -17.522 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -20.816 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -23.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -318.443686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.443686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.443686 (E_RNA) where: Base-Base interactions energy: -219.457 where: short stacking energy: -97.000 Base-Backbone interact. energy: -0.099 local terms energy: -98.887785 where: bonds (distance) C4'-P energy: -12.474 bonds (distance) P-C4' energy: -20.124 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -27.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -306.789408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.789408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.789408 (E_RNA) where: Base-Base interactions energy: -210.994 where: short stacking energy: -80.403 Base-Backbone interact. energy: -0.279 local terms energy: -95.516794 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -23.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -138.762385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.762385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.762385 (E_RNA) where: Base-Base interactions energy: -51.561 where: short stacking energy: -46.305 Base-Backbone interact. energy: -0.177 local terms energy: -87.024074 where: bonds (distance) C4'-P energy: -15.071 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -9.891 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: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -118.776084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.776084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.776084 (E_RNA) where: Base-Base interactions energy: -69.379 where: short stacking energy: -24.209 Base-Backbone interact. energy: 0.522 local terms energy: -49.919756 where: bonds (distance) C4'-P energy: -9.500 bonds (distance) P-C4' energy: -21.078 flat angles C4'-P-C4' energy: -15.238 flat angles P-C4'-P energy: -6.382 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -387.737963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.737963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.737963 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -114.943 Base-Backbone interact. energy: -0.288 local terms energy: -124.728271 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -389.269133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.269133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.269133 (E_RNA) where: Base-Base interactions energy: -269.170 where: short stacking energy: -116.423 Base-Backbone interact. energy: -0.002 local terms energy: -120.096944 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -37.775 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: 3, replica: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -377.928294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.928294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.928294 (E_RNA) where: Base-Base interactions energy: -257.930 where: short stacking energy: -110.286 Base-Backbone interact. energy: -0.682 local terms energy: -119.316469 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -379.248561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.248561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.248561 (E_RNA) where: Base-Base interactions energy: -262.063 where: short stacking energy: -123.800 Base-Backbone interact. energy: -0.373 local terms energy: -116.812008 where: bonds (distance) C4'-P energy: -18.453 bonds (distance) P-C4' energy: -15.808 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -358.968920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.968920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.968920 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -106.865 Base-Backbone interact. energy: -1.084 local terms energy: -110.454005 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -16.946 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -333.474743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.474743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.474743 (E_RNA) where: Base-Base interactions energy: -231.261 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.290 local terms energy: -101.923351 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -20.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -335.850075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.850075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.850075 (E_RNA) where: Base-Base interactions energy: -230.187 where: short stacking energy: -105.116 Base-Backbone interact. energy: 1.608 local terms energy: -107.271172 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -18.656 flat angles C4'-P-C4' energy: -20.684 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -30.340 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: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -295.925169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.925169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.925169 (E_RNA) where: Base-Base interactions energy: -200.698 where: short stacking energy: -81.606 Base-Backbone interact. energy: -0.226 local terms energy: -95.000803 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -16.089 flat angles C4'-P-C4' energy: -20.443 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -110.867538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.867538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.867538 (E_RNA) where: Base-Base interactions energy: -34.021 where: short stacking energy: -29.140 Base-Backbone interact. energy: 0.289 local terms energy: -77.135455 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -18.524 flat angles P-C4'-P energy: -11.837 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: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -117.047063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.047063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.047063 (E_RNA) where: Base-Base interactions energy: -46.085 where: short stacking energy: -41.072 Base-Backbone interact. energy: -0.009 local terms energy: -70.953757 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -12.491 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: -1.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -395.073311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.073311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.073311 (E_RNA) where: Base-Base interactions energy: -268.446 where: short stacking energy: -121.493 Base-Backbone interact. energy: -0.530 local terms energy: -126.097305 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -385.014260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014260 (E_RNA) where: Base-Base interactions energy: -261.672 where: short stacking energy: -120.783 Base-Backbone interact. energy: -0.312 local terms energy: -123.030277 where: bonds (distance) C4'-P energy: -19.436 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -37.204 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: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -383.244403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.244403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.244403 (E_RNA) where: Base-Base interactions energy: -257.165 where: short stacking energy: -115.117 Base-Backbone interact. energy: -0.503 local terms energy: -125.576856 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.487 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -37.339 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: 386 Temperature: 1.050000 Total energy: -361.322116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.322116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.322116 (E_RNA) where: Base-Base interactions energy: -251.201 where: short stacking energy: -109.045 Base-Backbone interact. energy: -0.637 local terms energy: -109.484011 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -15.080 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -357.169040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.169040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.169040 (E_RNA) where: Base-Base interactions energy: -245.020 where: short stacking energy: -108.649 Base-Backbone interact. energy: -0.301 local terms energy: -111.848553 where: bonds (distance) C4'-P energy: -18.285 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -30.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -324.981491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.981491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.981491 (E_RNA) where: Base-Base interactions energy: -222.897 where: short stacking energy: -81.575 Base-Backbone interact. energy: -0.083 local terms energy: -102.001633 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -24.579 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: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -306.449494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.449494 (E_RNA) where: Base-Base interactions energy: -207.122 where: short stacking energy: -91.318 Base-Backbone interact. energy: -0.417 local terms energy: -98.909907 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -224.232960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.232960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.232960 (E_RNA) where: Base-Base interactions energy: -132.585 where: short stacking energy: -62.515 Base-Backbone interact. energy: -0.366 local terms energy: -91.281627 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -17.682 flat angles P-C4'-P energy: -9.879 tors. eta vs tors. theta energy: -17.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -129.952218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.952218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.952218 (E_RNA) where: Base-Base interactions energy: -47.501 where: short stacking energy: -41.940 Base-Backbone interact. energy: 2.842 local terms energy: -85.292927 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -11.235 tors. eta vs tors. theta energy: -7.379 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: 386 Temperature: 1.350000 Total energy: -99.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.480515 (E_RNA) where: Base-Base interactions energy: -26.665 where: short stacking energy: -26.665 Base-Backbone interact. energy: -0.609 local terms energy: -72.206258 where: bonds (distance) C4'-P energy: -15.851 bonds (distance) P-C4' energy: -24.776 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -1.119 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: 2 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -388.681282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.681282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.681282 (E_RNA) where: Base-Base interactions energy: -270.830 where: short stacking energy: -121.483 Base-Backbone interact. energy: -0.045 local terms energy: -117.806594 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -17.294 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: 2, replica: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -395.937493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.937493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.937493 (E_RNA) where: Base-Base interactions energy: -269.891 where: short stacking energy: -120.336 Base-Backbone interact. energy: -1.229 local terms energy: -124.817217 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -38.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -386.357257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.357257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.357257 (E_RNA) where: Base-Base interactions energy: -266.007 where: short stacking energy: -123.844 Base-Backbone interact. energy: -0.005 local terms energy: -120.345472 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -35.831 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: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -363.309724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.309724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.309724 (E_RNA) where: Base-Base interactions energy: -245.526 where: short stacking energy: -111.105 Base-Backbone interact. energy: -0.003 local terms energy: -117.780457 where: bonds (distance) C4'-P energy: -19.373 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -15.987 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: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -354.121641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.121641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.121641 (E_RNA) where: Base-Base interactions energy: -241.582 where: short stacking energy: -103.732 Base-Backbone interact. energy: -0.010 local terms energy: -112.530244 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.617 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -30.823 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -332.357644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.357644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.357644 (E_RNA) where: Base-Base interactions energy: -217.469 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.466 local terms energy: -114.422608 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -323.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.508724 (E_RNA) where: Base-Base interactions energy: -210.860 where: short stacking energy: -94.084 Base-Backbone interact. energy: -0.175 local terms energy: -112.473966 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -27.765 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: 3 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -249.185100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.185100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.185100 (E_RNA) where: Base-Base interactions energy: -168.098 where: short stacking energy: -65.560 Base-Backbone interact. energy: 1.034 local terms energy: -82.121099 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -21.752 flat angles P-C4'-P energy: -9.060 tors. eta vs tors. theta energy: -13.365 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: 9, replica: 9 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -119.797319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.797319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.797319 (E_RNA) where: Base-Base interactions energy: -40.282 where: short stacking energy: -33.807 Base-Backbone interact. energy: -0.039 local terms energy: -79.475793 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -17.342 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: 10, replica: 4 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -108.750017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.750017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.750017 (E_RNA) where: Base-Base interactions energy: -52.368 where: short stacking energy: -39.692 Base-Backbone interact. energy: 1.251 local terms energy: -57.633129 where: bonds (distance) C4'-P energy: -8.545 bonds (distance) P-C4' energy: -13.991 flat angles C4'-P-C4' energy: -14.292 flat angles P-C4'-P energy: -14.007 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: 1, replica: 1 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -391.093098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.093098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.093098 (E_RNA) where: Base-Base interactions energy: -270.412 where: short stacking energy: -120.950 Base-Backbone interact. energy: -0.006 local terms energy: -120.675133 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -38.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -395.099986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.099986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.099986 (E_RNA) where: Base-Base interactions energy: -267.958 where: short stacking energy: -115.291 Base-Backbone interact. energy: -0.628 local terms energy: -126.514695 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -38.384 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: 7 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -380.868709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.868709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.868709 (E_RNA) where: Base-Base interactions energy: -262.207 where: short stacking energy: -113.402 Base-Backbone interact. energy: -2.225 local terms energy: -116.436334 where: bonds (distance) C4'-P energy: -21.051 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -24.776 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -34.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -367.347517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.347517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.347517 (E_RNA) where: Base-Base interactions energy: -255.271 where: short stacking energy: -119.795 Base-Backbone interact. energy: -0.042 local terms energy: -112.034945 where: bonds (distance) C4'-P energy: -15.059 bonds (distance) P-C4' energy: -19.031 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -17.262 tors. eta vs tors. theta energy: -36.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -363.117205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.117205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.117205 (E_RNA) where: Base-Base interactions energy: -238.183 where: short stacking energy: -108.756 Base-Backbone interact. energy: 0.222 local terms energy: -125.156489 where: bonds (distance) C4'-P energy: -19.282 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -26.121 flat angles P-C4'-P energy: -19.442 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -315.129656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.129656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.129656 (E_RNA) where: Base-Base interactions energy: -209.657 where: short stacking energy: -90.149 Base-Backbone interact. energy: -0.251 local terms energy: -105.221639 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.279 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -27.956 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: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -313.955046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.955046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955046 (E_RNA) where: Base-Base interactions energy: -209.976 where: short stacking energy: -89.282 Base-Backbone interact. energy: -0.398 local terms energy: -103.581031 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -17.222 flat angles C4'-P-C4' energy: -15.857 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -29.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -196.912497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.912497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.912497 (E_RNA) where: Base-Base interactions energy: -109.568 where: short stacking energy: -54.387 Base-Backbone interact. energy: 0.008 local terms energy: -87.353036 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -19.058 flat angles C4'-P-C4' energy: -21.536 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -118.185895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.185895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.185895 (E_RNA) where: Base-Base interactions energy: -46.956 where: short stacking energy: -36.044 Base-Backbone interact. energy: -0.125 local terms energy: -71.105586 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -19.836 flat angles P-C4'-P energy: -12.249 tors. eta vs tors. theta energy: 3.704 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: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -101.038868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.038868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.038868 (E_RNA) where: Base-Base interactions energy: -33.431 where: short stacking energy: -28.010 Base-Backbone interact. energy: -0.975 local terms energy: -66.632803 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -21.137 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: 1.392 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: 1 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -397.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.131926 (E_RNA) where: Base-Base interactions energy: -262.848 where: short stacking energy: -121.760 Base-Backbone interact. energy: -0.824 local terms energy: -133.460576 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -21.822 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: 389 Temperature: 0.950000 Total energy: -393.954681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.954681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.954681 (E_RNA) where: Base-Base interactions energy: -266.462 where: short stacking energy: -124.236 Base-Backbone interact. energy: -0.108 local terms energy: -127.385056 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -376.265078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.265078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.265078 (E_RNA) where: Base-Base interactions energy: -254.812 where: short stacking energy: -114.411 Base-Backbone interact. energy: -0.016 local terms energy: -121.437215 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -19.573 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -371.598635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.598635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.598635 (E_RNA) where: Base-Base interactions energy: -246.550 where: short stacking energy: -113.762 Base-Backbone interact. energy: -0.213 local terms energy: -124.835276 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -32.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -361.000491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.000491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.000491 (E_RNA) where: Base-Base interactions energy: -247.796 where: short stacking energy: -108.438 Base-Backbone interact. energy: -0.001 local terms energy: -113.203443 where: bonds (distance) C4'-P energy: -24.594 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -21.454 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -34.238 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: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -322.469196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.469196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.469196 (E_RNA) where: Base-Base interactions energy: -214.076 where: short stacking energy: -77.716 Base-Backbone interact. energy: -0.149 local terms energy: -108.243547 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -27.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -301.709349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.709349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.709349 (E_RNA) where: Base-Base interactions energy: -201.849 where: short stacking energy: -91.052 Base-Backbone interact. energy: -0.210 local terms energy: -99.650273 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -17.439 flat angles P-C4'-P energy: -17.200 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: 8, replica: 3 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -215.708700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.708700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.708700 (E_RNA) where: Base-Base interactions energy: -126.822 where: short stacking energy: -69.203 Base-Backbone interact. energy: -1.429 local terms energy: -87.457583 where: bonds (distance) C4'-P energy: -17.323 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -17.480 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -19.239 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: 4 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -124.723875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.723875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.723875 (E_RNA) where: Base-Base interactions energy: -52.188 where: short stacking energy: -46.178 Base-Backbone interact. energy: -0.127 local terms energy: -72.408957 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -10.873 tors. eta vs tors. theta energy: -3.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -100.738832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.738832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.738832 (E_RNA) where: Base-Base interactions energy: -35.787 where: short stacking energy: -30.382 Base-Backbone interact. energy: -0.249 local terms energy: -64.703392 where: bonds (distance) C4'-P energy: -15.909 bonds (distance) P-C4' energy: -26.502 flat angles C4'-P-C4' energy: -15.184 flat angles P-C4'-P energy: -11.791 tors. eta vs tors. theta energy: 4.682 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: 1, replica: 7 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -398.873795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.873795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.873795 (E_RNA) where: Base-Base interactions energy: -268.915 where: short stacking energy: -121.738 Base-Backbone interact. energy: -0.212 local terms energy: -129.746293 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.000 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: 1 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -381.882651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.882651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.882651 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -119.522 Base-Backbone interact. energy: -0.001 local terms energy: -127.028534 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -20.809 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -36.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -377.547507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.547507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.547507 (E_RNA) where: Base-Base interactions energy: -255.331 where: short stacking energy: -114.763 Base-Backbone interact. energy: -0.026 local terms energy: -122.191092 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -19.228 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -18.977 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: 4, replica: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -366.431908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.431908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.431908 (E_RNA) where: Base-Base interactions energy: -237.592 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.064 local terms energy: -128.775778 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -22.862 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -363.037368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.037368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.037368 (E_RNA) where: Base-Base interactions energy: -244.113 where: short stacking energy: -107.310 Base-Backbone interact. energy: -0.122 local terms energy: -118.801809 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -16.497 tors. eta vs tors. theta energy: -31.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -321.403456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.403456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.403456 (E_RNA) where: Base-Base interactions energy: -218.036 where: short stacking energy: -90.426 Base-Backbone interact. energy: -0.501 local terms energy: -102.866651 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -12.315 tors. eta vs tors. theta energy: -20.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -318.371324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.371324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.371324 (E_RNA) where: Base-Base interactions energy: -223.792 where: short stacking energy: -89.133 Base-Backbone interact. energy: -0.193 local terms energy: -94.386844 where: bonds (distance) C4'-P energy: -14.530 bonds (distance) P-C4' energy: -16.624 flat angles C4'-P-C4' energy: -23.775 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -24.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -216.939852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.939852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.939852 (E_RNA) where: Base-Base interactions energy: -140.119 where: short stacking energy: -58.034 Base-Backbone interact. energy: -0.343 local terms energy: -76.477287 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -117.057245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.057245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.057245 (E_RNA) where: Base-Base interactions energy: -43.975 where: short stacking energy: -34.948 Base-Backbone interact. energy: -0.842 local terms energy: -72.239835 where: bonds (distance) C4'-P energy: -16.783 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -17.295 flat angles P-C4'-P energy: -8.745 tors. eta vs tors. theta energy: -5.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -106.375376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.375376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.375376 (E_RNA) where: Base-Base interactions energy: -40.536 where: short stacking energy: -35.969 Base-Backbone interact. energy: -0.431 local terms energy: -65.408528 where: bonds (distance) C4'-P energy: -16.042 bonds (distance) P-C4' energy: -17.639 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -11.556 tors. eta vs tors. theta energy: -2.064 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: 7 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -398.223618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.223618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.223618 (E_RNA) where: Base-Base interactions energy: -272.050 where: short stacking energy: -126.328 Base-Backbone interact. energy: -0.006 local terms energy: -126.167745 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -20.573 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: 2 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -380.910827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.910827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.910827 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.293 local terms energy: -118.616420 where: bonds (distance) C4'-P energy: -24.114 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.963 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -32.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -391.445272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.445272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.445272 (E_RNA) where: Base-Base interactions energy: -273.930 where: short stacking energy: -123.484 Base-Backbone interact. energy: 0.562 local terms energy: -118.077273 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -37.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -371.998752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.998752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.998752 (E_RNA) where: Base-Base interactions energy: -260.761 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.627 local terms energy: -110.610230 where: bonds (distance) C4'-P energy: -13.116 bonds (distance) P-C4' energy: -16.907 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -19.090 tors. eta vs tors. theta energy: -38.186 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: 391 Temperature: 1.100000 Total energy: -365.434101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.434101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.434101 (E_RNA) where: Base-Base interactions energy: -246.646 where: short stacking energy: -108.624 Base-Backbone interact. energy: 0.524 local terms energy: -119.312645 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -26.622 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -10.433 tors. eta vs tors. theta energy: -35.709 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -341.960167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.960167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.960167 (E_RNA) where: Base-Base interactions energy: -239.779 where: short stacking energy: -106.123 Base-Backbone interact. energy: -0.028 local terms energy: -102.152867 where: bonds (distance) C4'-P energy: -15.425 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -32.674 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -326.409409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.409409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.409409 (E_RNA) where: Base-Base interactions energy: -224.822 where: short stacking energy: -96.907 Base-Backbone interact. energy: -0.343 local terms energy: -101.244391 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -16.414 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -186.542319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.542319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.542319 (E_RNA) where: Base-Base interactions energy: -102.228 where: short stacking energy: -53.374 Base-Backbone interact. energy: -0.293 local terms energy: -84.020889 where: bonds (distance) C4'-P energy: -17.387 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -20.306 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -11.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -112.551227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.551227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.551227 (E_RNA) where: Base-Base interactions energy: -42.961 where: short stacking energy: -42.961 Base-Backbone interact. energy: -0.359 local terms energy: -69.231758 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -19.480 flat angles C4'-P-C4' energy: -18.128 flat angles P-C4'-P energy: -5.035 tors. eta vs tors. theta energy: -7.249 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: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -116.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.278498 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -45.492 Base-Backbone interact. energy: -0.560 local terms energy: -63.854812 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -16.573 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: 0.002 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -389.626042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.626042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.626042 (E_RNA) where: Base-Base interactions energy: -268.814 where: short stacking energy: -114.947 Base-Backbone interact. energy: -0.691 local terms energy: -120.120525 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -24.767 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -32.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -371.915348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.915348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.915348 (E_RNA) where: Base-Base interactions energy: -246.307 where: short stacking energy: -113.232 Base-Backbone interact. energy: -0.684 local terms energy: -124.924150 where: bonds (distance) C4'-P energy: -23.734 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -381.821019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.821019 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -120.151 Base-Backbone interact. energy: -0.025 local terms energy: -128.857174 where: bonds (distance) C4'-P energy: -20.788 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -369.734612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.734612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.734612 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -106.650 Base-Backbone interact. energy: -0.459 local terms energy: -120.377523 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -16.563 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -358.238333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.238333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.238333 (E_RNA) where: Base-Base interactions energy: -246.619 where: short stacking energy: -108.673 Base-Backbone interact. energy: -0.150 local terms energy: -111.469283 where: bonds (distance) C4'-P energy: -14.105 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -15.542 tors. eta vs tors. theta energy: -34.079 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: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -354.823534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.823534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.823534 (E_RNA) where: Base-Base interactions energy: -241.871 where: short stacking energy: -105.829 Base-Backbone interact. energy: -0.015 local terms energy: -112.937993 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -33.302 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -305.822130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.822130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.822130 (E_RNA) where: Base-Base interactions energy: -206.740 where: short stacking energy: -95.480 Base-Backbone interact. energy: -0.008 local terms energy: -99.074938 where: bonds (distance) C4'-P energy: -15.937 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -22.563 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -30.471 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: 3 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -197.212378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.212378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.212378 (E_RNA) where: Base-Base interactions energy: -123.633 where: short stacking energy: -67.042 Base-Backbone interact. energy: -0.930 local terms energy: -72.650123 where: bonds (distance) C4'-P energy: -18.198 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -8.907 tors. eta vs tors. theta energy: -11.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -108.190048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.190048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.190048 (E_RNA) where: Base-Base interactions energy: -38.927 where: short stacking energy: -28.669 Base-Backbone interact. energy: 1.265 local terms energy: -70.528875 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: -5.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -104.320714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.320714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.320714 (E_RNA) where: Base-Base interactions energy: -34.614 where: short stacking energy: -28.473 Base-Backbone interact. energy: -0.286 local terms energy: -69.420799 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -14.763 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: 0.319 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: 393 Temperature: 0.900000 Total energy: -393.316451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.316451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.316451 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -118.486 Base-Backbone interact. energy: -0.001 local terms energy: -121.574829 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.033 flat angles C4'-P-C4' energy: -25.140 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -37.044 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: 1 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -392.748540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.748540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.748540 (E_RNA) where: Base-Base interactions energy: -264.710 where: short stacking energy: -115.704 Base-Backbone interact. energy: -1.866 local terms energy: -126.172204 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.422 flat angles P-C4'-P energy: -20.000 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -376.584055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.584055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.584055 (E_RNA) where: Base-Base interactions energy: -251.248 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.157 local terms energy: -125.179874 where: bonds (distance) C4'-P energy: -26.291 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -363.264308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.264308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.264308 (E_RNA) where: Base-Base interactions energy: -247.625 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.001 local terms energy: -115.638573 where: bonds (distance) C4'-P energy: -17.847 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -15.551 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: 10 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -353.155211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.155211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.155211 (E_RNA) where: Base-Base interactions energy: -234.769 where: short stacking energy: -99.727 Base-Backbone interact. energy: -0.638 local terms energy: -117.747970 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -22.895 flat angles P-C4'-P energy: -20.995 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: 6, replica: 5 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -316.324141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.324141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.324141 (E_RNA) where: Base-Base interactions energy: -217.611 where: short stacking energy: -98.819 Base-Backbone interact. energy: -0.084 local terms energy: -98.629157 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -26.911 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: 6 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -336.658715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.658715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.658715 (E_RNA) where: Base-Base interactions energy: -226.561 where: short stacking energy: -96.572 Base-Backbone interact. energy: -0.245 local terms energy: -109.852938 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -33.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -247.198633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.198633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.198633 (E_RNA) where: Base-Base interactions energy: -157.282 where: short stacking energy: -66.022 Base-Backbone interact. energy: 1.033 local terms energy: -90.949475 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -23.694 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -16.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -102.355951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.355951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.355951 (E_RNA) where: Base-Base interactions energy: -40.456 where: short stacking energy: -32.174 Base-Backbone interact. energy: -0.673 local terms energy: -61.226876 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -13.194 flat angles P-C4'-P energy: -12.024 tors. eta vs tors. theta energy: 3.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -127.475882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.475882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.475882 (E_RNA) where: Base-Base interactions energy: -53.153 where: short stacking energy: -34.497 Base-Backbone interact. energy: -0.687 local terms energy: -73.636446 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -1.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -392.083399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.083399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.083399 (E_RNA) where: Base-Base interactions energy: -267.453 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.047 local terms energy: -124.582768 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -33.919 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: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -384.423866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.423866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.423866 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.015 local terms energy: -122.089658 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -34.881 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: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -369.485932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.485932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.485932 (E_RNA) where: Base-Base interactions energy: -251.229 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.086 local terms energy: -118.171022 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -366.336072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.336072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.336072 (E_RNA) where: Base-Base interactions energy: -245.776 where: short stacking energy: -110.302 Base-Backbone interact. energy: -0.062 local terms energy: -120.497993 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -16.134 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -355.151208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.151208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.151208 (E_RNA) where: Base-Base interactions energy: -238.481 where: short stacking energy: -100.967 Base-Backbone interact. energy: -0.040 local terms energy: -116.630317 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -23.361 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -31.611 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: 394 Temperature: 1.150000 Total energy: -322.448405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.448405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.448405 (E_RNA) where: Base-Base interactions energy: -214.880 where: short stacking energy: -86.785 Base-Backbone interact. energy: -0.198 local terms energy: -107.370494 where: bonds (distance) C4'-P energy: -16.739 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -28.603 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: 6 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -344.125289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.125289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.125289 (E_RNA) where: Base-Base interactions energy: -238.992 where: short stacking energy: -100.841 Base-Backbone interact. energy: -0.024 local terms energy: -105.109140 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -14.554 tors. eta vs tors. theta energy: -32.406 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: 3 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -230.713708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.713708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.713708 (E_RNA) where: Base-Base interactions energy: -144.866 where: short stacking energy: -67.571 Base-Backbone interact. energy: -0.145 local terms energy: -85.703482 where: bonds (distance) C4'-P energy: -16.069 bonds (distance) P-C4' energy: -15.112 flat angles C4'-P-C4' energy: -19.961 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -18.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -109.663750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.663750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.663750 (E_RNA) where: Base-Base interactions energy: -44.159 where: short stacking energy: -36.176 Base-Backbone interact. energy: -1.241 local terms energy: -64.264180 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -8.102 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: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -115.138273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.138273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.138273 (E_RNA) where: Base-Base interactions energy: -45.630 where: short stacking energy: -40.653 Base-Backbone interact. energy: 5.306 local terms energy: -74.815196 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -13.882 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -4.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -392.853978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.853978 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -111.540 Base-Backbone interact. energy: -1.371 local terms energy: -124.900731 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -37.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -372.138373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.138373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.138373 (E_RNA) where: Base-Base interactions energy: -255.170 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.478 local terms energy: -116.489718 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -19.374 flat angles C4'-P-C4' energy: -22.747 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -35.438 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: 7 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -374.677009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.677009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.677009 (E_RNA) where: Base-Base interactions energy: -252.156 where: short stacking energy: -107.651 Base-Backbone interact. energy: -0.066 local terms energy: -122.454670 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -28.219 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -365.619043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.619043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.619043 (E_RNA) where: Base-Base interactions energy: -243.890 where: short stacking energy: -106.276 Base-Backbone interact. energy: -0.006 local terms energy: -121.723032 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -32.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -363.860966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.860966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.860966 (E_RNA) where: Base-Base interactions energy: -245.935 where: short stacking energy: -99.921 Base-Backbone interact. energy: -1.041 local terms energy: -116.885284 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -32.250 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: 6 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -340.477674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.477674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.477674 (E_RNA) where: Base-Base interactions energy: -232.564 where: short stacking energy: -102.305 Base-Backbone interact. energy: -0.003 local terms energy: -107.909934 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -312.282195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.282195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.282195 (E_RNA) where: Base-Base interactions energy: -205.551 where: short stacking energy: -87.318 Base-Backbone interact. energy: 0.354 local terms energy: -107.085069 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -28.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -242.170148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.170148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.170148 (E_RNA) where: Base-Base interactions energy: -147.945 where: short stacking energy: -64.033 Base-Backbone interact. energy: -0.791 local terms energy: -93.434274 where: bonds (distance) C4'-P energy: -16.618 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -19.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -118.329923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.329923 (E_RNA) where: Base-Base interactions energy: -50.758 where: short stacking energy: -31.687 Base-Backbone interact. energy: -0.136 local terms energy: -67.435332 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -18.820 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -2.197 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: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -102.685294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.685294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.685294 (E_RNA) where: Base-Base interactions energy: -36.773 where: short stacking energy: -31.905 Base-Backbone interact. energy: -0.550 local terms energy: -65.362254 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -16.577 flat angles C4'-P-C4' energy: -16.999 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: 1.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -390.512336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.512336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512336 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -119.969 Base-Backbone interact. energy: -0.005 local terms energy: -130.383101 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.055 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -386.355902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.355902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.355902 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -123.821 Base-Backbone interact. energy: -0.001 local terms energy: -117.385189 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -19.719 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: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -375.068252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068252 (E_RNA) where: Base-Base interactions energy: -253.221 where: short stacking energy: -116.056 Base-Backbone interact. energy: -0.743 local terms energy: -121.104367 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -361.647637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.647637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.647637 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -107.569 Base-Backbone interact. energy: -0.014 local terms energy: -125.961462 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -33.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -347.685189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.685189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.685189 (E_RNA) where: Base-Base interactions energy: -243.227 where: short stacking energy: -108.821 Base-Backbone interact. energy: -1.043 local terms energy: -103.414869 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -17.918 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -30.243 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: 10 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -339.781247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.781247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.781247 (E_RNA) where: Base-Base interactions energy: -243.569 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.094 local terms energy: -96.118276 where: bonds (distance) C4'-P energy: -11.437 bonds (distance) P-C4' energy: -17.086 flat angles C4'-P-C4' energy: -23.660 flat angles P-C4'-P energy: -12.205 tors. eta vs tors. theta energy: -31.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -309.703314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.703314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.703314 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -81.308 Base-Backbone interact. energy: -0.599 local terms energy: -90.890125 where: bonds (distance) C4'-P energy: -19.813 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -10.030 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: 3 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -248.529650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.529650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.529650 (E_RNA) where: Base-Base interactions energy: -171.703 where: short stacking energy: -73.286 Base-Backbone interact. energy: -0.154 local terms energy: -76.672419 where: bonds (distance) C4'-P energy: -11.979 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -6.171 tors. eta vs tors. theta energy: -16.301 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: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -118.890494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.890494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.890494 (E_RNA) where: Base-Base interactions energy: -53.747 where: short stacking energy: -35.200 Base-Backbone interact. energy: 0.046 local terms energy: -65.189075 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -12.181 tors. eta vs tors. theta energy: 5.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -111.275791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.275791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.275791 (E_RNA) where: Base-Base interactions energy: -37.923 where: short stacking energy: -38.923 Base-Backbone interact. energy: -0.141 local terms energy: -73.212011 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -17.547 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -2.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -389.938420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.938420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.938420 (E_RNA) where: Base-Base interactions energy: -267.625 where: short stacking energy: -118.769 Base-Backbone interact. energy: 0.136 local terms energy: -122.449573 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -20.990 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -16.799 tors. eta vs tors. theta energy: -33.353 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: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -382.786850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.786850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.786850 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.809 local terms energy: -121.769527 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.877 flat angles C4'-P-C4' energy: -24.379 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -33.452 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -387.391861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.391861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.391861 (E_RNA) where: Base-Base interactions energy: -262.214 where: short stacking energy: -121.426 Base-Backbone interact. energy: -0.789 local terms energy: -124.388752 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -13.121 tors. eta vs tors. theta energy: -37.344 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: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -370.045611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.045611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.045611 (E_RNA) where: Base-Base interactions energy: -256.311 where: short stacking energy: -117.868 Base-Backbone interact. energy: -0.155 local terms energy: -113.579399 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.138 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: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -367.984951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.984951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.984951 (E_RNA) where: Base-Base interactions energy: -254.003 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.012 local terms energy: -113.970242 where: bonds (distance) C4'-P energy: -17.249 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -35.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -322.755410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.755410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.755410 (E_RNA) where: Base-Base interactions energy: -207.244 where: short stacking energy: -94.558 Base-Backbone interact. energy: -0.060 local terms energy: -115.451763 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -307.742943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.742943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.742943 (E_RNA) where: Base-Base interactions energy: -209.274 where: short stacking energy: -88.805 Base-Backbone interact. energy: -0.261 local terms energy: -98.207899 where: bonds (distance) C4'-P energy: -11.691 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -20.124 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -29.214 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: 8, replica: 3 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -276.765966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.765966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.765966 (E_RNA) where: Base-Base interactions energy: -183.460 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.113 local terms energy: -93.193129 where: bonds (distance) C4'-P energy: -20.584 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -13.610 flat angles P-C4'-P energy: -12.457 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: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -112.000494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.000494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.000494 (E_RNA) where: Base-Base interactions energy: -32.238 where: short stacking energy: -21.322 Base-Backbone interact. energy: -0.598 local terms energy: -79.164658 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -18.782 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: 10, replica: 4 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -104.532643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.532643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.532643 (E_RNA) where: Base-Base interactions energy: -40.251 where: short stacking energy: -39.034 Base-Backbone interact. energy: 0.112 local terms energy: -64.393451 where: bonds (distance) C4'-P energy: -14.551 bonds (distance) P-C4' energy: -14.519 flat angles C4'-P-C4' energy: -17.779 flat angles P-C4'-P energy: -10.036 tors. eta vs tors. theta energy: -7.509 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: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -388.057347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.057347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.057347 (E_RNA) where: Base-Base interactions energy: -263.599 where: short stacking energy: -120.310 Base-Backbone interact. energy: -0.011 local terms energy: -124.447870 where: bonds (distance) C4'-P energy: -23.454 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -39.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -386.657991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.657991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.657991 (E_RNA) where: Base-Base interactions energy: -254.188 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.029 local terms energy: -132.441409 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -21.783 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: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -379.242959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.242959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.242959 (E_RNA) where: Base-Base interactions energy: -259.734 where: short stacking energy: -110.793 Base-Backbone interact. energy: -0.101 local terms energy: -119.407215 where: bonds (distance) C4'-P energy: -19.978 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.030 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -370.052335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.052335 (E_RNA) where: Base-Base interactions energy: -258.837 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.225 local terms energy: -110.990302 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -18.180 flat angles P-C4'-P energy: -8.790 tors. eta vs tors. theta energy: -37.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -369.017050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.017050 (E_RNA) where: Base-Base interactions energy: -253.556 where: short stacking energy: -107.999 Base-Backbone interact. energy: -0.063 local terms energy: -115.398299 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -23.199 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -33.750 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: 5 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -304.045595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.045595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.045595 (E_RNA) where: Base-Base interactions energy: -202.058 where: short stacking energy: -89.552 Base-Backbone interact. energy: -0.401 local terms energy: -101.586556 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -20.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -297.627657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.627657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.627657 (E_RNA) where: Base-Base interactions energy: -197.430 where: short stacking energy: -86.786 Base-Backbone interact. energy: -0.004 local terms energy: -100.193761 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -27.649 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: 3 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -277.497721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.497721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.497721 (E_RNA) where: Base-Base interactions energy: -186.485 where: short stacking energy: -68.887 Base-Backbone interact. energy: 0.292 local terms energy: -91.304769 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -18.411 flat angles P-C4'-P energy: -9.693 tors. eta vs tors. theta energy: -14.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -130.304386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.304386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.304386 (E_RNA) where: Base-Base interactions energy: -71.877 where: short stacking energy: -40.205 Base-Backbone interact. energy: 0.137 local terms energy: -58.564297 where: bonds (distance) C4'-P energy: -19.185 bonds (distance) P-C4' energy: -13.043 flat angles C4'-P-C4' energy: -9.385 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -4.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -103.773984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.773984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.773984 (E_RNA) where: Base-Base interactions energy: -34.839 where: short stacking energy: -20.715 Base-Backbone interact. energy: -0.550 local terms energy: -68.385193 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -11.370 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: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -393.848482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.848482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.848482 (E_RNA) where: Base-Base interactions energy: -276.034 where: short stacking energy: -124.197 Base-Backbone interact. energy: -0.701 local terms energy: -117.112953 where: bonds (distance) C4'-P energy: -21.565 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -35.685 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -385.409510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409510 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -112.404 Base-Backbone interact. energy: -0.585 local terms energy: -124.667923 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -23.902 flat angles P-C4'-P energy: -16.709 tors. eta vs tors. theta energy: -39.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -371.894515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.894515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.894515 (E_RNA) where: Base-Base interactions energy: -255.772 where: short stacking energy: -116.988 Base-Backbone interact. energy: -0.748 local terms energy: -115.374565 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -33.102 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: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -380.078297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.078297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.078297 (E_RNA) where: Base-Base interactions energy: -255.228 where: short stacking energy: -108.319 Base-Backbone interact. energy: -0.282 local terms energy: -124.568738 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -36.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -367.601729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.601729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.601729 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -108.286 Base-Backbone interact. energy: 0.073 local terms energy: -117.016398 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -34.877 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: 6, replica: 10 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -317.964862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.964862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.964862 (E_RNA) where: Base-Base interactions energy: -209.550 where: short stacking energy: -95.747 Base-Backbone interact. energy: -0.165 local terms energy: -108.250170 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -27.421 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: 399 Temperature: 1.200000 Total energy: -316.502186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.502186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.502186 (E_RNA) where: Base-Base interactions energy: -205.498 where: short stacking energy: -91.453 Base-Backbone interact. energy: -0.668 local terms energy: -110.336472 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -29.379 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: 8, replica: 3 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -276.210848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.210848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.210848 (E_RNA) where: Base-Base interactions energy: -175.405 where: short stacking energy: -78.042 Base-Backbone interact. energy: -0.155 local terms energy: -100.651309 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -19.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -111.065891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.065891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.065891 (E_RNA) where: Base-Base interactions energy: -44.864 where: short stacking energy: -38.175 Base-Backbone interact. energy: -0.528 local terms energy: -65.674497 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -16.386 flat angles P-C4'-P energy: -11.321 tors. eta vs tors. theta energy: 1.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -116.928066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.928066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.928066 (E_RNA) where: Base-Base interactions energy: -41.916 where: short stacking energy: -29.320 Base-Backbone interact. energy: -0.185 local terms energy: -74.827523 where: bonds (distance) C4'-P energy: -12.117 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -8.472 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: 2 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -392.274408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.274408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.274408 (E_RNA) where: Base-Base interactions energy: -259.979 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.248 local terms energy: -132.046963 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -384.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.592387 (E_RNA) where: Base-Base interactions energy: -256.998 where: short stacking energy: -112.602 Base-Backbone interact. energy: -0.036 local terms energy: -127.557961 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -365.241345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.241345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.241345 (E_RNA) where: Base-Base interactions energy: -243.518 where: short stacking energy: -107.745 Base-Backbone interact. energy: -0.831 local terms energy: -120.892047 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -16.723 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: 1 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -378.422706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.422706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.422706 (E_RNA) where: Base-Base interactions energy: -261.957 where: short stacking energy: -121.631 Base-Backbone interact. energy: -1.072 local terms energy: -115.393163 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -376.202799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.202799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.202799 (E_RNA) where: Base-Base interactions energy: -247.756 where: short stacking energy: -113.326 Base-Backbone interact. energy: -0.019 local terms energy: -128.427894 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.769 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: 6, replica: 10 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -327.366791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.366791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.366791 (E_RNA) where: Base-Base interactions energy: -226.892 where: short stacking energy: -107.467 Base-Backbone interact. energy: -0.006 local terms energy: -100.468939 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -30.053 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -296.335447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.335447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.335447 (E_RNA) where: Base-Base interactions energy: -200.168 where: short stacking energy: -77.940 Base-Backbone interact. energy: -0.186 local terms energy: -95.981788 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -10.053 tors. eta vs tors. theta energy: -21.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -254.638138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.638138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.638138 (E_RNA) where: Base-Base interactions energy: -172.550 where: short stacking energy: -80.106 Base-Backbone interact. energy: 0.458 local terms energy: -82.545577 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -11.183 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -17.874 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: 9, replica: 9 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -121.543077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.543077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.543077 (E_RNA) where: Base-Base interactions energy: -55.809 where: short stacking energy: -31.530 Base-Backbone interact. energy: -0.300 local terms energy: -65.434169 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -17.460 flat angles C4'-P-C4' energy: -17.747 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -0.603 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: 10, replica: 4 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -119.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.066691 (E_RNA) where: Base-Base interactions energy: -58.592 where: short stacking energy: -32.241 Base-Backbone interact. energy: -0.804 local terms energy: -59.670729 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -8.229 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -395.636671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.636671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.636671 (E_RNA) where: Base-Base interactions energy: -258.245 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.296 local terms energy: -137.095895 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -26.251 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -39.296 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: 6 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -398.351609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.351609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.351609 (E_RNA) where: Base-Base interactions energy: -265.018 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.089 local terms energy: -133.245377 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -20.739 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: 7 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -370.424925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.424925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.424925 (E_RNA) where: Base-Base interactions energy: -249.604 where: short stacking energy: -108.178 Base-Backbone interact. energy: -0.009 local terms energy: -120.811397 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -12.284 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: 8 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -362.394997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.394997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.394997 (E_RNA) where: Base-Base interactions energy: -230.170 where: short stacking energy: -104.703 Base-Backbone interact. energy: -0.614 local terms energy: -131.610506 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -25.527 flat angles P-C4'-P energy: -20.923 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: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -364.610868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610868 (E_RNA) where: Base-Base interactions energy: -245.240 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.159 local terms energy: -119.211171 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -19.968 flat angles P-C4'-P energy: -19.926 tors. eta vs tors. theta energy: -31.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -306.862530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.862530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.862530 (E_RNA) where: Base-Base interactions energy: -218.832 where: short stacking energy: -87.847 Base-Backbone interact. energy: 1.038 local terms energy: -89.067900 where: bonds (distance) C4'-P energy: -17.002 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.873 flat angles P-C4'-P energy: -11.095 tors. eta vs tors. theta energy: -23.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -309.534838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.534838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.534838 (E_RNA) where: Base-Base interactions energy: -217.550 where: short stacking energy: -91.573 Base-Backbone interact. energy: -0.901 local terms energy: -91.083211 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -15.460 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -29.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -243.357785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.357785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.357785 (E_RNA) where: Base-Base interactions energy: -146.686 where: short stacking energy: -65.809 Base-Backbone interact. energy: -0.146 local terms energy: -96.526195 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -21.154 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -18.553 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: 9 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -124.744807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.744807 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -54.362 Base-Backbone interact. energy: -0.245 local terms energy: -70.138280 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -13.345 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -7.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -114.012919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.012919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.012919 (E_RNA) where: Base-Base interactions energy: -29.739 where: short stacking energy: -29.075 Base-Backbone interact. energy: -0.124 local terms energy: -84.149465 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -3.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -391.930232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.930232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.930232 (E_RNA) where: Base-Base interactions energy: -268.790 where: short stacking energy: -118.764 Base-Backbone interact. energy: -0.705 local terms energy: -122.436106 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: -36.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -389.347380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.347380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.347380 (E_RNA) where: Base-Base interactions energy: -269.274 where: short stacking energy: -123.233 Base-Backbone interact. energy: -0.283 local terms energy: -119.791050 where: bonds (distance) C4'-P energy: -19.583 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -23.121 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -380.897712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.897712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.897712 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.007 local terms energy: -116.142437 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -20.095 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: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -370.879005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.879005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.879005 (E_RNA) where: Base-Base interactions energy: -242.052 where: short stacking energy: -104.270 Base-Backbone interact. energy: -0.257 local terms energy: -128.570444 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -20.852 tors. eta vs tors. theta energy: -31.328 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: 5, replica: 5 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -328.074088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.074088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.074088 (E_RNA) where: Base-Base interactions energy: -230.566 where: short stacking energy: -93.368 Base-Backbone interact. energy: -1.089 local terms energy: -96.419489 where: bonds (distance) C4'-P energy: -12.314 bonds (distance) P-C4' energy: -11.448 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -29.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -354.106199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.106199 (E_RNA) where: Base-Base interactions energy: -241.398 where: short stacking energy: -107.965 Base-Backbone interact. energy: -0.294 local terms energy: -112.414581 where: bonds (distance) C4'-P energy: -20.807 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -14.461 tors. eta vs tors. theta energy: -31.247 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: 402 Temperature: 1.200000 Total energy: -308.418328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.418328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.418328 (E_RNA) where: Base-Base interactions energy: -198.979 where: short stacking energy: -86.651 Base-Backbone interact. energy: -0.699 local terms energy: -108.740566 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -13.729 tors. eta vs tors. theta energy: -24.659 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: 402 Temperature: 1.250000 Total energy: -205.798671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.798671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.798671 (E_RNA) where: Base-Base interactions energy: -117.593 where: short stacking energy: -56.386 Base-Backbone interact. energy: -0.604 local terms energy: -87.601842 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -14.650 flat angles P-C4'-P energy: -13.835 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: 9, replica: 4 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -109.320132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.320132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.320132 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -37.195 Base-Backbone interact. energy: -0.225 local terms energy: -68.668027 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -15.484 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: 0.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -103.166103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.166103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.166103 (E_RNA) where: Base-Base interactions energy: -40.494 where: short stacking energy: -23.324 Base-Backbone interact. energy: 0.964 local terms energy: -63.636317 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -22.351 flat angles C4'-P-C4' energy: -1.460 flat angles P-C4'-P energy: -14.479 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: 403 Temperature: 0.900000 Total energy: -391.542793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.542793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.542793 (E_RNA) where: Base-Base interactions energy: -265.423 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.730 local terms energy: -125.389720 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -35.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -386.828398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.828398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.828398 (E_RNA) where: Base-Base interactions energy: -264.918 where: short stacking energy: -121.051 Base-Backbone interact. energy: -0.609 local terms energy: -121.301522 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -34.635 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -387.643605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.643605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.643605 (E_RNA) where: Base-Base interactions energy: -263.110 where: short stacking energy: -119.617 Base-Backbone interact. energy: -0.008 local terms energy: -124.525510 where: bonds (distance) C4'-P energy: -20.432 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -19.201 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: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -374.233458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.233458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.233458 (E_RNA) where: Base-Base interactions energy: -254.046 where: short stacking energy: -114.394 Base-Backbone interact. energy: -1.051 local terms energy: -119.135849 where: bonds (distance) C4'-P energy: -17.714 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -22.808 flat angles P-C4'-P energy: -17.370 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: 5, replica: 5 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -328.705269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.705269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.705269 (E_RNA) where: Base-Base interactions energy: -226.212 where: short stacking energy: -100.614 Base-Backbone interact. energy: -0.343 local terms energy: -102.150267 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -17.347 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -25.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -341.772990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.772990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.772990 (E_RNA) where: Base-Base interactions energy: -239.694 where: short stacking energy: -109.889 Base-Backbone interact. energy: -0.539 local terms energy: -101.540325 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -19.988 flat angles C4'-P-C4' energy: -20.542 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -315.668765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.668765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.668765 (E_RNA) where: Base-Base interactions energy: -201.928 where: short stacking energy: -91.652 Base-Backbone interact. energy: -0.126 local terms energy: -113.614394 where: bonds (distance) C4'-P energy: -18.250 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -116.094683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.094683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.094683 (E_RNA) where: Base-Base interactions energy: -45.238 where: short stacking energy: -43.094 Base-Backbone interact. energy: -0.285 local terms energy: -70.572208 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -17.008 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -0.763 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: 9, replica: 3 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -204.264676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.264676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.264676 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -62.747 Base-Backbone interact. energy: -0.372 local terms energy: -90.915108 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -13.215 tors. eta vs tors. theta energy: -12.211 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: 9 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -110.140003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.140003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.140003 (E_RNA) where: Base-Base interactions energy: -39.233 where: short stacking energy: -33.700 Base-Backbone interact. energy: -0.950 local terms energy: -69.957506 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -9.260 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: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -395.000283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.000283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.000283 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -121.607 Base-Backbone interact. energy: -0.122 local terms energy: -138.103236 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -383.164720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.164720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.164720 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -117.034 Base-Backbone interact. energy: -0.002 local terms energy: -124.366198 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -32.669 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: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -376.774366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.774366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.774366 (E_RNA) where: Base-Base interactions energy: -257.826 where: short stacking energy: -109.395 Base-Backbone interact. energy: -0.726 local terms energy: -118.222552 where: bonds (distance) C4'-P energy: -19.463 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -34.766 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -372.686099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686099 (E_RNA) where: Base-Base interactions energy: -247.465 where: short stacking energy: -103.322 Base-Backbone interact. energy: -0.133 local terms energy: -125.087964 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -23.095 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -36.243 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: 1 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -341.849420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.849420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.849420 (E_RNA) where: Base-Base interactions energy: -236.507 where: short stacking energy: -100.045 Base-Backbone interact. energy: -0.005 local terms energy: -105.337403 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -11.212 tors. eta vs tors. theta energy: -28.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -334.035793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.035793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.035793 (E_RNA) where: Base-Base interactions energy: -226.621 where: short stacking energy: -105.634 Base-Backbone interact. energy: -0.103 local terms energy: -107.311509 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -13.418 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: 10 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -348.928198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.928198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.928198 (E_RNA) where: Base-Base interactions energy: -243.600 where: short stacking energy: -109.864 Base-Backbone interact. energy: -0.054 local terms energy: -105.274026 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -12.125 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -121.356778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.356778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.356778 (E_RNA) where: Base-Base interactions energy: -46.081 where: short stacking energy: -41.260 Base-Backbone interact. energy: -1.254 local terms energy: -74.022742 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -16.987 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -4.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -158.603467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.603467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.603467 (E_RNA) where: Base-Base interactions energy: -79.902 where: short stacking energy: -46.014 Base-Backbone interact. energy: 0.100 local terms energy: -78.801087 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -19.054 flat angles C4'-P-C4' energy: -17.534 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: -7.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -100.776706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.776706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.776706 (E_RNA) where: Base-Base interactions energy: -29.987 where: short stacking energy: -30.322 Base-Backbone interact. energy: -0.365 local terms energy: -70.425375 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -14.159 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -0.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -396.823432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.823432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.823432 (E_RNA) where: Base-Base interactions energy: -272.024 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.004 local terms energy: -124.795420 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -33.443 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: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -384.694436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.694436 (E_RNA) where: Base-Base interactions energy: -256.533 where: short stacking energy: -118.427 Base-Backbone interact. energy: 1.252 local terms energy: -129.413557 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -26.782 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -34.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -376.634783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.634783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.634783 (E_RNA) where: Base-Base interactions energy: -254.904 where: short stacking energy: -112.164 Base-Backbone interact. energy: -0.004 local terms energy: -121.726563 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -32.894 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: 1 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -366.727486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.727486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.727486 (E_RNA) where: Base-Base interactions energy: -256.728 where: short stacking energy: -111.005 Base-Backbone interact. energy: -0.973 local terms energy: -109.026181 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -10.521 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: 7 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -365.418549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.418549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.418549 (E_RNA) where: Base-Base interactions energy: -240.049 where: short stacking energy: -107.366 Base-Backbone interact. energy: -0.249 local terms energy: -125.120307 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -26.794 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -33.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -360.373191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.373191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.373191 (E_RNA) where: Base-Base interactions energy: -250.561 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.002 local terms energy: -109.809634 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -16.915 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -35.055 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -329.216609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.216609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.216609 (E_RNA) where: Base-Base interactions energy: -225.729 where: short stacking energy: -88.995 Base-Backbone interact. energy: -0.241 local terms energy: -103.245879 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -26.175 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: 405 Temperature: 1.250000 Total energy: -124.209547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.209547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.209547 (E_RNA) where: Base-Base interactions energy: -44.102 where: short stacking energy: -44.102 Base-Backbone interact. energy: -0.071 local terms energy: -80.036291 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -16.244 flat angles P-C4'-P energy: -13.301 tors. eta vs tors. theta energy: -7.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -112.897553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.897553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.897553 (E_RNA) where: Base-Base interactions energy: -43.770 where: short stacking energy: -36.978 Base-Backbone interact. energy: -0.047 local terms energy: -69.080458 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -19.616 flat angles P-C4'-P energy: -6.075 tors. eta vs tors. theta energy: -5.336 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: 405 Temperature: 1.350000 Total energy: -109.071099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.071099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.071099 (E_RNA) where: Base-Base interactions energy: -38.405 where: short stacking energy: -31.607 Base-Backbone interact. energy: -0.244 local terms energy: -70.421421 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -19.905 flat angles C4'-P-C4' energy: -14.870 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -6.111 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: 2 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -389.939594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.939594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.939594 (E_RNA) where: Base-Base interactions energy: -263.988 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.207 local terms energy: -125.744219 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -26.896 flat angles P-C4'-P energy: -15.403 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: 2, replica: 8 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -395.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.351054 (E_RNA) where: Base-Base interactions energy: -263.331 where: short stacking energy: -123.863 Base-Backbone interact. energy: -0.331 local terms energy: -131.688801 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.850 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: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -380.687696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.687696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.687696 (E_RNA) where: Base-Base interactions energy: -260.170 where: short stacking energy: -116.790 Base-Backbone interact. energy: -0.402 local terms energy: -120.116351 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -354.875051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.875051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.875051 (E_RNA) where: Base-Base interactions energy: -244.162 where: short stacking energy: -112.812 Base-Backbone interact. energy: -0.970 local terms energy: -109.743662 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -31.885 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: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -362.505287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.505287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.505287 (E_RNA) where: Base-Base interactions energy: -248.144 where: short stacking energy: -110.994 Base-Backbone interact. energy: -0.241 local terms energy: -114.120102 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -22.342 flat angles P-C4'-P energy: -19.137 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: 6, replica: 7 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -326.905301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.905301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.905301 (E_RNA) where: Base-Base interactions energy: -222.605 where: short stacking energy: -92.759 Base-Backbone interact. energy: -0.042 local terms energy: -104.258030 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -32.603 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: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -298.903883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.903883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.903883 (E_RNA) where: Base-Base interactions energy: -207.028 where: short stacking energy: -83.692 Base-Backbone interact. energy: -0.885 local terms energy: -90.991355 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -15.375 flat angles C4'-P-C4' energy: -19.491 flat angles P-C4'-P energy: -13.118 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -117.047399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.047399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.047399 (E_RNA) where: Base-Base interactions energy: -49.889 where: short stacking energy: -41.058 Base-Backbone interact. energy: -0.212 local terms energy: -66.946279 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -17.670 flat angles C4'-P-C4' energy: -17.292 flat angles P-C4'-P energy: -8.279 tors. eta vs tors. theta energy: -2.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -114.334905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.334905 (E_RNA) where: Base-Base interactions energy: -49.448 where: short stacking energy: -41.393 Base-Backbone interact. energy: -0.166 local terms energy: -64.720262 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -13.682 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: 10, replica: 3 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -109.230135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.230135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.230135 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -36.819 Base-Backbone interact. energy: -1.028 local terms energy: -60.774121 where: bonds (distance) C4'-P energy: -16.024 bonds (distance) P-C4' energy: -16.956 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -9.098 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: 2 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -392.023108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.023108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.023108 (E_RNA) where: Base-Base interactions energy: -266.519 where: short stacking energy: -120.965 Base-Backbone interact. energy: 0.326 local terms energy: -125.830449 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.082 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -391.765488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.765488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.765488 (E_RNA) where: Base-Base interactions energy: -267.603 where: short stacking energy: -123.443 Base-Backbone interact. energy: -0.223 local terms energy: -123.939885 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -37.692 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: 3, replica: 8 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -377.816853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.816853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.816853 (E_RNA) where: Base-Base interactions energy: -258.262 where: short stacking energy: -117.529 Base-Backbone interact. energy: -0.371 local terms energy: -119.184568 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.640 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: 4, replica: 10 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -373.117145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.117145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.117145 (E_RNA) where: Base-Base interactions energy: -254.395 where: short stacking energy: -113.919 Base-Backbone interact. energy: -0.022 local terms energy: -118.699647 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -15.059 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: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -331.391162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.391162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.391162 (E_RNA) where: Base-Base interactions energy: -215.857 where: short stacking energy: -105.263 Base-Backbone interact. energy: -0.076 local terms energy: -115.458033 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -31.995 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: 407 Temperature: 1.150000 Total energy: -329.216339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.216339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.216339 (E_RNA) where: Base-Base interactions energy: -226.161 where: short stacking energy: -94.017 Base-Backbone interact. energy: 0.508 local terms energy: -103.563824 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -13.419 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.796 tors. eta vs tors. theta energy: -29.777 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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -307.548776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.548776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.548776 (E_RNA) where: Base-Base interactions energy: -202.319 where: short stacking energy: -80.828 Base-Backbone interact. energy: -0.248 local terms energy: -104.982277 where: bonds (distance) C4'-P energy: -20.829 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -22.143 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: 9 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -114.915639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.915639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.915639 (E_RNA) where: Base-Base interactions energy: -43.966 where: short stacking energy: -36.768 Base-Backbone interact. energy: -0.597 local terms energy: -70.352346 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -16.221 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.560 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: 4 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -114.825226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.825226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825226 (E_RNA) where: Base-Base interactions energy: -38.309 where: short stacking energy: -38.276 Base-Backbone interact. energy: -0.607 local terms energy: -75.909090 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -18.919 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -8.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -123.643624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.643624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.643624 (E_RNA) where: Base-Base interactions energy: -68.658 where: short stacking energy: -40.447 Base-Backbone interact. energy: -1.123 local terms energy: -53.863177 where: bonds (distance) C4'-P energy: -15.633 bonds (distance) P-C4' energy: -10.052 flat angles C4'-P-C4' energy: -17.859 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -3.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -382.625086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.625086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.625086 (E_RNA) where: Base-Base interactions energy: -259.706 where: short stacking energy: -114.282 Base-Backbone interact. energy: -0.028 local terms energy: -122.891330 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -37.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -387.844522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.844522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.844522 (E_RNA) where: Base-Base interactions energy: -266.615 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.293 local terms energy: -120.935808 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -13.233 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: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -373.484204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.484204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.484204 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -114.682 Base-Backbone interact. energy: -0.006 local terms energy: -120.124709 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -370.162067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.162067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.162067 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -115.725 Base-Backbone interact. energy: -0.295 local terms energy: -124.572213 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.678 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -38.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -339.442399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.442399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.442399 (E_RNA) where: Base-Base interactions energy: -223.396 where: short stacking energy: -82.954 Base-Backbone interact. energy: 0.383 local terms energy: -116.428843 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -24.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -311.452666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.452666 (E_RNA) where: Base-Base interactions energy: -208.248 where: short stacking energy: -99.212 Base-Backbone interact. energy: -0.131 local terms energy: -103.072908 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -26.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -310.000345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.000345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.000345 (E_RNA) where: Base-Base interactions energy: -203.371 where: short stacking energy: -95.639 Base-Backbone interact. energy: -1.093 local terms energy: -105.535920 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -22.070 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -27.109 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: 9 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -126.021489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.021489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.021489 (E_RNA) where: Base-Base interactions energy: -57.699 where: short stacking energy: -39.667 Base-Backbone interact. energy: 0.092 local terms energy: -68.414667 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -21.853 flat angles C4'-P-C4' energy: -16.638 flat angles P-C4'-P energy: -5.975 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: 9, replica: 3 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -108.017550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.017550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.017550 (E_RNA) where: Base-Base interactions energy: -39.811 where: short stacking energy: -36.264 Base-Backbone interact. energy: -1.287 local terms energy: -66.920003 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -8.105 tors. eta vs tors. theta energy: 3.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -104.383996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.383996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.383996 (E_RNA) where: Base-Base interactions energy: -29.098 where: short stacking energy: -25.407 Base-Backbone interact. energy: 0.132 local terms energy: -75.417483 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: 1.669 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: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -395.778667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.778667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.778667 (E_RNA) where: Base-Base interactions energy: -267.817 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.034 local terms energy: -127.927230 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -38.531 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: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -389.655777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655777 (E_RNA) where: Base-Base interactions energy: -262.631 where: short stacking energy: -120.746 Base-Backbone interact. energy: -0.129 local terms energy: -126.895783 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -374.110128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.110128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.110128 (E_RNA) where: Base-Base interactions energy: -246.813 where: short stacking energy: -105.294 Base-Backbone interact. energy: -0.582 local terms energy: -126.714710 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -32.674 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: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -373.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.103929 (E_RNA) where: Base-Base interactions energy: -246.498 where: short stacking energy: -111.548 Base-Backbone interact. energy: 0.159 local terms energy: -126.765055 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -24.157 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -34.924 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: 5 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -333.391379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.391379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.391379 (E_RNA) where: Base-Base interactions energy: -225.765 where: short stacking energy: -102.007 Base-Backbone interact. energy: -0.307 local terms energy: -107.319417 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -16.762 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: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -315.214728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.214728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.214728 (E_RNA) where: Base-Base interactions energy: -208.365 where: short stacking energy: -91.939 Base-Backbone interact. energy: 0.120 local terms energy: -106.969946 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -25.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -302.457973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.457973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.457973 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -86.809 Base-Backbone interact. energy: 0.586 local terms energy: -99.743766 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -22.057 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -20.503 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: 9 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -155.935691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.935691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.935691 (E_RNA) where: Base-Base interactions energy: -74.645 where: short stacking energy: -51.923 Base-Backbone interact. energy: -0.102 local terms energy: -81.188304 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -8.724 tors. eta vs tors. theta energy: -8.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -123.792054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.792054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.792054 (E_RNA) where: Base-Base interactions energy: -51.642 where: short stacking energy: -52.742 Base-Backbone interact. energy: -0.128 local terms energy: -72.021497 where: bonds (distance) C4'-P energy: -17.261 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -17.272 flat angles P-C4'-P energy: -10.086 tors. eta vs tors. theta energy: -11.822 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: 4 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -112.528072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.528072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.528072 (E_RNA) where: Base-Base interactions energy: -52.661 where: short stacking energy: -44.245 Base-Backbone interact. energy: -0.711 local terms energy: -59.155623 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -11.226 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -5.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -400.946631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.946631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.946631 (E_RNA) where: Base-Base interactions energy: -275.747 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.432 local terms energy: -124.767203 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -27.782 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -386.730226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.730226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.730226 (E_RNA) where: Base-Base interactions energy: -262.891 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.014 local terms energy: -123.824943 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -19.713 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -39.432 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: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -375.822474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.822474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.822474 (E_RNA) where: Base-Base interactions energy: -259.241 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.002 local terms energy: -116.578761 where: bonds (distance) C4'-P energy: -16.905 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -36.402 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: 410 Temperature: 1.050000 Total energy: -373.162114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.162114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.162114 (E_RNA) where: Base-Base interactions energy: -260.503 where: short stacking energy: -114.002 Base-Backbone interact. energy: -0.279 local terms energy: -112.380496 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -13.307 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -356.621782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.621782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.621782 (E_RNA) where: Base-Base interactions energy: -254.640 where: short stacking energy: -115.146 Base-Backbone interact. energy: -0.004 local terms energy: -101.977789 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -11.515 tors. eta vs tors. theta energy: -33.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -321.687031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.687031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.687031 (E_RNA) where: Base-Base interactions energy: -217.608 where: short stacking energy: -97.948 Base-Backbone interact. energy: -0.771 local terms energy: -103.307733 where: bonds (distance) C4'-P energy: -15.844 bonds (distance) P-C4' energy: -24.209 flat angles C4'-P-C4' energy: -23.381 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -27.914 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: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -296.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.196411 (E_RNA) where: Base-Base interactions energy: -205.800 where: short stacking energy: -90.548 Base-Backbone interact. energy: -0.535 local terms energy: -89.860887 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -15.978 flat angles C4'-P-C4' energy: -10.504 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -192.902370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.902370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.902370 (E_RNA) where: Base-Base interactions energy: -113.892 where: short stacking energy: -57.155 Base-Backbone interact. energy: -0.216 local terms energy: -78.795120 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -19.568 flat angles C4'-P-C4' energy: -21.928 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -10.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -120.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.329659 (E_RNA) where: Base-Base interactions energy: -42.497 where: short stacking energy: -41.107 Base-Backbone interact. energy: -1.285 local terms energy: -76.548480 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -17.234 flat angles P-C4'-P energy: -14.718 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: 10, replica: 3 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -108.233964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.233964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.233964 (E_RNA) where: Base-Base interactions energy: -45.826 where: short stacking energy: -34.680 Base-Backbone interact. energy: -0.112 local terms energy: -62.295780 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -5.024 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: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -390.415920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.415920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.415920 (E_RNA) where: Base-Base interactions energy: -263.547 where: short stacking energy: -118.564 Base-Backbone interact. energy: -0.085 local terms energy: -126.784665 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -20.599 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: 2, replica: 2 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -381.528478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.528478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.528478 (E_RNA) where: Base-Base interactions energy: -266.459 where: short stacking energy: -119.977 Base-Backbone interact. energy: -0.069 local terms energy: -115.000384 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -35.129 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -377.393921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.393921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.393921 (E_RNA) where: Base-Base interactions energy: -263.021 where: short stacking energy: -123.935 Base-Backbone interact. energy: -0.900 local terms energy: -113.472716 where: bonds (distance) C4'-P energy: -17.596 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -21.371 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -35.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -369.943993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.943993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.943993 (E_RNA) where: Base-Base interactions energy: -248.549 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.062 local terms energy: -121.332549 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -35.211 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -323.542441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.542441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.542441 (E_RNA) where: Base-Base interactions energy: -214.022 where: short stacking energy: -91.844 Base-Backbone interact. energy: -0.681 local terms energy: -108.839381 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -12.407 tors. eta vs tors. theta energy: -30.064 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: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -325.518166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.518166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.518166 (E_RNA) where: Base-Base interactions energy: -214.157 where: short stacking energy: -94.606 Base-Backbone interact. energy: -1.662 local terms energy: -109.699016 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.718 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -23.235 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: 411 Temperature: 1.200000 Total energy: -306.775064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.775064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.775064 (E_RNA) where: Base-Base interactions energy: -202.969 where: short stacking energy: -83.116 Base-Backbone interact. energy: -0.225 local terms energy: -103.581421 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -20.909 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -22.994 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: 8, replica: 9 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -177.330692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.330692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.330692 (E_RNA) where: Base-Base interactions energy: -98.526 where: short stacking energy: -54.311 Base-Backbone interact. energy: 0.995 local terms energy: -79.799304 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -17.323 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -9.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -122.694320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.694320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.694320 (E_RNA) where: Base-Base interactions energy: -50.972 where: short stacking energy: -50.459 Base-Backbone interact. energy: -0.440 local terms energy: -71.282244 where: bonds (distance) C4'-P energy: -18.884 bonds (distance) P-C4' energy: -16.261 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -7.728 tors. eta vs tors. theta energy: -8.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -114.410442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.410442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.410442 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -37.214 Base-Backbone interact. energy: -0.467 local terms energy: -72.671818 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -18.457 flat angles P-C4'-P energy: -14.059 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: 1, replica: 2 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -394.190948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.190948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190948 (E_RNA) where: Base-Base interactions energy: -271.335 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.297 local terms energy: -122.559198 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -380.809184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809184 (E_RNA) where: Base-Base interactions energy: -259.174 where: short stacking energy: -112.034 Base-Backbone interact. energy: -0.086 local terms energy: -121.548318 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -19.799 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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -369.853952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.853952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.853952 (E_RNA) where: Base-Base interactions energy: -248.936 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.003 local terms energy: -120.915410 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.442 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -368.272052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.272052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.272052 (E_RNA) where: Base-Base interactions energy: -255.973 where: short stacking energy: -109.708 Base-Backbone interact. energy: -0.049 local terms energy: -112.250078 where: bonds (distance) C4'-P energy: -16.729 bonds (distance) P-C4' energy: -19.350 flat angles C4'-P-C4' energy: -21.693 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -37.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -347.897011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.897011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.897011 (E_RNA) where: Base-Base interactions energy: -239.048 where: short stacking energy: -103.296 Base-Backbone interact. energy: -0.013 local terms energy: -108.836670 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -22.603 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -30.700 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: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -318.482778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.482778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.482778 (E_RNA) where: Base-Base interactions energy: -212.375 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.004 local terms energy: -106.104069 where: bonds (distance) C4'-P energy: -14.556 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -29.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -302.208646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.208646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.208646 (E_RNA) where: Base-Base interactions energy: -207.251 where: short stacking energy: -79.476 Base-Backbone interact. energy: -0.438 local terms energy: -94.519765 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -20.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -173.202504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.202504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.202504 (E_RNA) where: Base-Base interactions energy: -96.820 where: short stacking energy: -51.038 Base-Backbone interact. energy: 1.503 local terms energy: -77.885223 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -20.957 flat angles P-C4'-P energy: -10.833 tors. eta vs tors. theta energy: -4.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -111.858987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.858987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.858987 (E_RNA) where: Base-Base interactions energy: -37.899 where: short stacking energy: -36.144 Base-Backbone interact. energy: -0.176 local terms energy: -73.783628 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -17.447 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -1.164 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: 10, replica: 4 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -117.099019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.099019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.099019 (E_RNA) where: Base-Base interactions energy: -47.750 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.137 local terms energy: -69.211699 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: 2.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.350798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.350798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.350798 (E_RNA) where: Base-Base interactions energy: -272.398 where: short stacking energy: -114.368 Base-Backbone interact. energy: -0.001 local terms energy: -120.951400 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -35.768 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: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -380.417696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.417696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.417696 (E_RNA) where: Base-Base interactions energy: -253.718 where: short stacking energy: -116.030 Base-Backbone interact. energy: -0.262 local terms energy: -126.437765 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -32.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -385.223602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.223602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.223602 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -115.970 Base-Backbone interact. energy: -1.409 local terms energy: -125.832500 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -37.690 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: 413 Temperature: 1.050000 Total energy: -380.728428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.728428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.728428 (E_RNA) where: Base-Base interactions energy: -257.037 where: short stacking energy: -119.232 Base-Backbone interact. energy: -0.626 local terms energy: -123.065540 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -17.228 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -352.888106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.888106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.888106 (E_RNA) where: Base-Base interactions energy: -232.167 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.001 local terms energy: -120.719473 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -24.152 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -33.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -365.735478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.735478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.735478 (E_RNA) where: Base-Base interactions energy: -243.154 where: short stacking energy: -107.151 Base-Backbone interact. energy: -0.297 local terms energy: -122.283959 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.385 flat angles P-C4'-P energy: -17.179 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -293.566710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.566710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.566710 (E_RNA) where: Base-Base interactions energy: -213.835 where: short stacking energy: -85.619 Base-Backbone interact. energy: -0.861 local terms energy: -78.871315 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -15.186 flat angles C4'-P-C4' energy: -11.832 flat angles P-C4'-P energy: -6.149 tors. eta vs tors. theta energy: -21.627 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: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -192.431787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.431787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.431787 (E_RNA) where: Base-Base interactions energy: -113.317 where: short stacking energy: -64.780 Base-Backbone interact. energy: -0.887 local terms energy: -78.227615 where: bonds (distance) C4'-P energy: -14.352 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -11.188 tors. eta vs tors. theta energy: -10.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -112.695679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.695679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.695679 (E_RNA) where: Base-Base interactions energy: -44.937 where: short stacking energy: -28.442 Base-Backbone interact. energy: 0.777 local terms energy: -68.535132 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -16.658 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: 0.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -128.069724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.069724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.069724 (E_RNA) where: Base-Base interactions energy: -47.726 where: short stacking energy: -46.954 Base-Backbone interact. energy: -0.404 local terms energy: -79.939682 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -15.838 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -6.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -394.319111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.319111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.319111 (E_RNA) where: Base-Base interactions energy: -273.736 where: short stacking energy: -122.695 Base-Backbone interact. energy: -0.018 local terms energy: -120.565447 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -37.382 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -388.215925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.215925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.215925 (E_RNA) where: Base-Base interactions energy: -264.397 where: short stacking energy: -119.234 Base-Backbone interact. energy: -0.004 local terms energy: -123.814424 where: bonds (distance) C4'-P energy: -15.882 bonds (distance) P-C4' energy: -27.177 flat angles C4'-P-C4' energy: -27.859 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -33.601 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: 3, replica: 7 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -384.819452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819452 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -115.169 Base-Backbone interact. energy: -0.168 local terms energy: -119.553645 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -25.307 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -34.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -380.169390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.169390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.169390 (E_RNA) where: Base-Base interactions energy: -265.424 where: short stacking energy: -119.198 Base-Backbone interact. energy: -0.063 local terms energy: -114.681926 where: bonds (distance) C4'-P energy: -15.967 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -14.127 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: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -367.402537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.402537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.402537 (E_RNA) where: Base-Base interactions energy: -247.936 where: short stacking energy: -111.279 Base-Backbone interact. energy: -0.020 local terms energy: -119.446816 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.978 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -32.797 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -356.296481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.296481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.296481 (E_RNA) where: Base-Base interactions energy: -241.471 where: short stacking energy: -103.845 Base-Backbone interact. energy: -0.558 local terms energy: -114.267697 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -288.404014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.404014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.404014 (E_RNA) where: Base-Base interactions energy: -195.424 where: short stacking energy: -81.909 Base-Backbone interact. energy: -0.473 local terms energy: -92.506638 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -15.104 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: -20.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -198.951472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.951472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.951472 (E_RNA) where: Base-Base interactions energy: -122.996 where: short stacking energy: -51.699 Base-Backbone interact. energy: 2.214 local terms energy: -78.169087 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -18.895 flat angles C4'-P-C4' energy: -21.185 flat angles P-C4'-P energy: -9.396 tors. eta vs tors. theta energy: -6.746 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: 9, replica: 3 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -120.648273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.648273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.648273 (E_RNA) where: Base-Base interactions energy: -40.917 where: short stacking energy: -36.295 Base-Backbone interact. energy: -0.291 local terms energy: -79.440723 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -3.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -107.910179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.910179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.910179 (E_RNA) where: Base-Base interactions energy: -40.109 where: short stacking energy: -26.336 Base-Backbone interact. energy: 1.813 local terms energy: -69.614299 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: -0.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -380.943442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.943442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.943442 (E_RNA) where: Base-Base interactions energy: -258.457 where: short stacking energy: -106.737 Base-Backbone interact. energy: -0.645 local terms energy: -121.841912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -16.857 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -380.339313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.339313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.339313 (E_RNA) where: Base-Base interactions energy: -261.503 where: short stacking energy: -116.983 Base-Backbone interact. energy: -0.017 local terms energy: -118.818978 where: bonds (distance) C4'-P energy: -20.104 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -35.384 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: 7 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -376.927297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.927297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.927297 (E_RNA) where: Base-Base interactions energy: -252.800 where: short stacking energy: -116.511 Base-Backbone interact. energy: -0.000 local terms energy: -124.126392 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -28.328 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -36.342 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: 1 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -370.945792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.945792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.945792 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -109.174 Base-Backbone interact. energy: -1.424 local terms energy: -123.821524 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -18.518 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: 5, replica: 8 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -371.715670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.715670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.715670 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -120.010 Base-Backbone interact. energy: -0.000 local terms energy: -117.662686 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -21.702 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: -35.116 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: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -338.722027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.722027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.722027 (E_RNA) where: Base-Base interactions energy: -240.387 where: short stacking energy: -109.400 Base-Backbone interact. energy: -0.003 local terms energy: -98.331313 where: bonds (distance) C4'-P energy: -11.740 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -28.956 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: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -262.735277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.735277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.735277 (E_RNA) where: Base-Base interactions energy: -172.861 where: short stacking energy: -73.911 Base-Backbone interact. energy: -1.021 local terms energy: -88.853226 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -16.545 flat angles C4'-P-C4' energy: -15.984 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -23.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -184.426352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.426352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.426352 (E_RNA) where: Base-Base interactions energy: -103.596 where: short stacking energy: -50.029 Base-Backbone interact. energy: 2.592 local terms energy: -83.421814 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -13.094 tors. eta vs tors. theta energy: -5.729 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: 3 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -123.083351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.083351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.083351 (E_RNA) where: Base-Base interactions energy: -53.055 where: short stacking energy: -38.647 Base-Backbone interact. energy: -0.339 local terms energy: -69.689969 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -11.069 tors. eta vs tors. theta energy: -1.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -108.440672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.440672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.440672 (E_RNA) where: Base-Base interactions energy: -29.930 where: short stacking energy: -29.426 Base-Backbone interact. energy: 1.030 local terms energy: -79.541038 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -15.048 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: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -380.893879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.893879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.893879 (E_RNA) where: Base-Base interactions energy: -253.901 where: short stacking energy: -113.841 Base-Backbone interact. energy: -0.362 local terms energy: -126.630894 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -34.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -379.688653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.688653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.688653 (E_RNA) where: Base-Base interactions energy: -264.812 where: short stacking energy: -113.933 Base-Backbone interact. energy: -0.055 local terms energy: -114.821659 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -15.209 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: 1 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -382.413281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.413281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.413281 (E_RNA) where: Base-Base interactions energy: -253.754 where: short stacking energy: -112.785 Base-Backbone interact. energy: -0.166 local terms energy: -128.492890 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -365.576340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576340 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -112.872 Base-Backbone interact. energy: -0.049 local terms energy: -118.891605 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -32.464 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: 10 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -356.328502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.328502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.328502 (E_RNA) where: Base-Base interactions energy: -241.089 where: short stacking energy: -109.066 Base-Backbone interact. energy: -0.071 local terms energy: -115.168410 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -17.522 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -32.768 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: 8 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -352.691434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.691434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.691434 (E_RNA) where: Base-Base interactions energy: -244.426 where: short stacking energy: -113.015 Base-Backbone interact. energy: -0.002 local terms energy: -108.263954 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -11.879 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: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -236.957069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.957069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.957069 (E_RNA) where: Base-Base interactions energy: -157.978 where: short stacking energy: -57.017 Base-Backbone interact. energy: -2.560 local terms energy: -76.419277 where: bonds (distance) C4'-P energy: -12.530 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -2.118 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: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -297.619352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.619352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.619352 (E_RNA) where: Base-Base interactions energy: -205.875 where: short stacking energy: -84.336 Base-Backbone interact. energy: -0.090 local terms energy: -91.654291 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -15.972 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -25.813 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: 416 Temperature: 1.300000 Total energy: -115.222625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.222625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.222625 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.010 local terms energy: -70.501404 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -8.882 tors. eta vs tors. theta energy: -2.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -116.827536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.827536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.827536 (E_RNA) where: Base-Base interactions energy: -48.907 where: short stacking energy: -17.852 Base-Backbone interact. energy: 0.093 local terms energy: -68.012959 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -17.492 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: 3.158 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: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -392.613366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.613366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.613366 (E_RNA) where: Base-Base interactions energy: -266.896 where: short stacking energy: -124.533 Base-Backbone interact. energy: -0.235 local terms energy: -125.482512 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -34.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -387.854557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.854557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.854557 (E_RNA) where: Base-Base interactions energy: -267.850 where: short stacking energy: -115.669 Base-Backbone interact. energy: -0.598 local terms energy: -119.406408 where: bonds (distance) C4'-P energy: -18.169 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -34.134 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: 1 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -378.397123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.397123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397123 (E_RNA) where: Base-Base interactions energy: -254.498 where: short stacking energy: -116.616 Base-Backbone interact. energy: -0.009 local terms energy: -123.890720 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -34.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -362.976279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.976279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.976279 (E_RNA) where: Base-Base interactions energy: -247.837 where: short stacking energy: -110.560 Base-Backbone interact. energy: 0.355 local terms energy: -115.494227 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -15.731 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -374.922029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.922029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.922029 (E_RNA) where: Base-Base interactions energy: -252.687 where: short stacking energy: -118.243 Base-Backbone interact. energy: -0.418 local terms energy: -121.817199 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -17.939 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: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -256.927109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.927109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.927109 (E_RNA) where: Base-Base interactions energy: -177.079 where: short stacking energy: -69.451 Base-Backbone interact. energy: -0.674 local terms energy: -79.173736 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -12.899 flat angles P-C4'-P energy: -12.202 tors. eta vs tors. theta energy: -10.565 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: 8 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -314.442355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442355 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -93.033 Base-Backbone interact. energy: 0.179 local terms energy: -102.523815 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -23.302 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: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -296.606350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.606350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.606350 (E_RNA) where: Base-Base interactions energy: -205.151 where: short stacking energy: -75.928 Base-Backbone interact. energy: -0.406 local terms energy: -91.049613 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -18.981 flat angles C4'-P-C4' energy: -20.631 flat angles P-C4'-P energy: -12.485 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: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -116.300021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.300021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.300021 (E_RNA) where: Base-Base interactions energy: -39.214 where: short stacking energy: -39.184 Base-Backbone interact. energy: -0.144 local terms energy: -76.942065 where: bonds (distance) C4'-P energy: -17.783 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -1.009 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: 3 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -110.485850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.485850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.485850 (E_RNA) where: Base-Base interactions energy: -34.387 where: short stacking energy: -33.915 Base-Backbone interact. energy: 0.763 local terms energy: -76.860985 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -10.630 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -385.321215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.321215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.321215 (E_RNA) where: Base-Base interactions energy: -261.121 where: short stacking energy: -113.644 Base-Backbone interact. energy: -0.790 local terms energy: -123.409508 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.629 tors. eta vs tors. theta energy: -37.979 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -371.441603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.441603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441603 (E_RNA) where: Base-Base interactions energy: -254.595 where: short stacking energy: -117.196 Base-Backbone interact. energy: -0.008 local terms energy: -116.837914 where: bonds (distance) C4'-P energy: -17.963 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -27.807 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -32.222 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: 10 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -375.683647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.683647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.683647 (E_RNA) where: Base-Base interactions energy: -255.626 where: short stacking energy: -117.836 Base-Backbone interact. energy: 0.612 local terms energy: -120.669402 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -379.900860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.900860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.900860 (E_RNA) where: Base-Base interactions energy: -255.870 where: short stacking energy: -111.421 Base-Backbone interact. energy: -1.872 local terms energy: -122.159590 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -23.306 flat angles P-C4'-P energy: -16.724 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: 5, replica: 7 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -361.096781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.096781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.096781 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -112.184 Base-Backbone interact. energy: -0.019 local terms energy: -111.914448 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -13.422 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -240.842967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.842967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.842967 (E_RNA) where: Base-Base interactions energy: -152.171 where: short stacking energy: -60.914 Base-Backbone interact. energy: -1.064 local terms energy: -87.607864 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -10.798 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: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -309.013743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.013743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.013743 (E_RNA) where: Base-Base interactions energy: -215.173 where: short stacking energy: -88.600 Base-Backbone interact. energy: -0.546 local terms energy: -93.294933 where: bonds (distance) C4'-P energy: -14.784 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -10.497 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: 8, replica: 8 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -317.990515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.990515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.990515 (E_RNA) where: Base-Base interactions energy: -218.085 where: short stacking energy: -89.340 Base-Backbone interact. energy: -0.580 local terms energy: -99.325679 where: bonds (distance) C4'-P energy: -13.527 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -19.081 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -27.780 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: 3 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -110.794725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.794725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.794725 (E_RNA) where: Base-Base interactions energy: -40.561 where: short stacking energy: -40.066 Base-Backbone interact. energy: 0.840 local terms energy: -71.073851 where: bonds (distance) C4'-P energy: -16.707 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -9.873 tors. eta vs tors. theta energy: -5.725 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: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -116.354919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.354919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.354919 (E_RNA) where: Base-Base interactions energy: -35.472 where: short stacking energy: -33.816 Base-Backbone interact. energy: -0.280 local terms energy: -80.603271 where: bonds (distance) C4'-P energy: -19.031 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -18.447 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -4.938 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: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -400.892368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.892368 (E_RNA) where: Base-Base interactions energy: -271.317 where: short stacking energy: -124.949 Base-Backbone interact. energy: -0.917 local terms energy: -128.658734 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -21.708 flat angles C4'-P-C4' energy: -25.629 flat angles P-C4'-P energy: -18.510 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: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -387.597708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.597708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.597708 (E_RNA) where: Base-Base interactions energy: -260.409 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.001 local terms energy: -127.188251 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -19.619 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -380.810169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.810169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.810169 (E_RNA) where: Base-Base interactions energy: -260.659 where: short stacking energy: -112.857 Base-Backbone interact. energy: -0.947 local terms energy: -119.204437 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -31.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -359.767518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.767518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.767518 (E_RNA) where: Base-Base interactions energy: -253.516 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.027 local terms energy: -106.225098 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -18.728 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -28.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -355.678555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.678555 (E_RNA) where: Base-Base interactions energy: -240.235 where: short stacking energy: -109.202 Base-Backbone interact. energy: -0.001 local terms energy: -115.442426 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -313.402480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.402480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.402480 (E_RNA) where: Base-Base interactions energy: -216.600 where: short stacking energy: -83.555 Base-Backbone interact. energy: -0.171 local terms energy: -96.631278 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -12.836 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -226.903706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.903706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.903706 (E_RNA) where: Base-Base interactions energy: -145.254 where: short stacking energy: -63.306 Base-Backbone interact. energy: -0.377 local terms energy: -81.273179 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -13.214 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -13.537 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: 8, replica: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -313.010379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.010379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.010379 (E_RNA) where: Base-Base interactions energy: -201.501 where: short stacking energy: -86.256 Base-Backbone interact. energy: -0.327 local terms energy: -111.182796 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -26.637 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -25.556 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: 3 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -110.718737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.718737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.718737 (E_RNA) where: Base-Base interactions energy: -42.504 where: short stacking energy: -31.110 Base-Backbone interact. energy: 5.182 local terms energy: -73.396565 where: bonds (distance) C4'-P energy: -20.193 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -17.050 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -0.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -119.480912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.480912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.480912 (E_RNA) where: Base-Base interactions energy: -44.358 where: short stacking energy: -38.228 Base-Backbone interact. energy: 1.819 local terms energy: -76.941715 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -14.385 flat angles C4'-P-C4' energy: -18.661 flat angles P-C4'-P energy: -13.781 tors. eta vs tors. theta energy: -8.334 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: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -404.186966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.186966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.186966 (E_RNA) where: Base-Base interactions energy: -275.008 where: short stacking energy: -123.209 Base-Backbone interact. energy: -1.385 local terms energy: -127.794494 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -21.228 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -374.746600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.746600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.746600 (E_RNA) where: Base-Base interactions energy: -253.020 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.373 local terms energy: -121.352808 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -33.586 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: 420 Temperature: 1.000000 Total energy: -367.843056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.843056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843056 (E_RNA) where: Base-Base interactions energy: -249.501 where: short stacking energy: -118.361 Base-Backbone interact. energy: -0.175 local terms energy: -118.167549 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -15.160 tors. eta vs tors. theta energy: -33.238 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: 2 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -358.061191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.061191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.061191 (E_RNA) where: Base-Base interactions energy: -250.729 where: short stacking energy: -113.023 Base-Backbone interact. energy: -0.103 local terms energy: -107.228441 where: bonds (distance) C4'-P energy: -22.681 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -20.521 flat angles P-C4'-P energy: -12.330 tors. eta vs tors. theta energy: -31.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -329.401361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.401361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.401361 (E_RNA) where: Base-Base interactions energy: -222.803 where: short stacking energy: -94.128 Base-Backbone interact. energy: -0.312 local terms energy: -106.286925 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -26.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -354.033245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.033245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.033245 (E_RNA) where: Base-Base interactions energy: -244.566 where: short stacking energy: -110.122 Base-Backbone interact. energy: -0.036 local terms energy: -109.431215 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -30.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -319.724080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.724080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.724080 (E_RNA) where: Base-Base interactions energy: -218.919 where: short stacking energy: -101.243 Base-Backbone interact. energy: -0.020 local terms energy: -100.784919 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -30.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -219.932844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.932844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.932844 (E_RNA) where: Base-Base interactions energy: -142.759 where: short stacking energy: -65.334 Base-Backbone interact. energy: -0.486 local terms energy: -76.688080 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -13.350 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -8.945 tors. eta vs tors. theta energy: -15.152 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -115.361573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.361573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.361573 (E_RNA) where: Base-Base interactions energy: -33.558 where: short stacking energy: -33.194 Base-Backbone interact. energy: -0.250 local terms energy: -81.553794 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -12.947 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: 10, replica: 3 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -95.567686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.567686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.567686 (E_RNA) where: Base-Base interactions energy: -27.587 where: short stacking energy: -24.052 Base-Backbone interact. energy: -0.203 local terms energy: -67.777019 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -19.052 flat angles C4'-P-C4' energy: -13.191 flat angles P-C4'-P energy: -9.813 tors. eta vs tors. theta energy: -5.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -403.688180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.688180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.688180 (E_RNA) where: Base-Base interactions energy: -277.101 where: short stacking energy: -127.718 Base-Backbone interact. energy: -0.006 local terms energy: -126.580995 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -20.769 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -19.101 tors. eta vs tors. theta energy: -38.975 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: 2, replica: 1 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -393.647699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.647699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.647699 (E_RNA) where: Base-Base interactions energy: -271.544 where: short stacking energy: -125.583 Base-Backbone interact. energy: -0.002 local terms energy: -122.102236 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -15.096 flat angles C4'-P-C4' energy: -27.746 flat angles P-C4'-P energy: -17.877 tors. eta vs tors. theta energy: -35.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -376.662440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.662440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.662440 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.139 local terms energy: -120.261330 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -35.193 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: 2 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -372.707900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.707900 (E_RNA) where: Base-Base interactions energy: -251.373 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.003 local terms energy: -121.332077 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -327.710896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.710896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.710896 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -89.235 Base-Backbone interact. energy: -1.639 local terms energy: -104.334853 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -21.795 flat angles C4'-P-C4' energy: -19.430 flat angles P-C4'-P energy: -10.545 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -361.723651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723651 (E_RNA) where: Base-Base interactions energy: -251.559 where: short stacking energy: -116.414 Base-Backbone interact. energy: -0.326 local terms energy: -109.838993 where: bonds (distance) C4'-P energy: -10.650 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -292.436275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.436275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.436275 (E_RNA) where: Base-Base interactions energy: -191.820 where: short stacking energy: -90.802 Base-Backbone interact. energy: 0.025 local terms energy: -100.640455 where: bonds (distance) C4'-P energy: -13.616 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -23.586 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -24.094 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: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -218.294363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.294363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.294363 (E_RNA) where: Base-Base interactions energy: -142.807 where: short stacking energy: -64.684 Base-Backbone interact. energy: -0.776 local terms energy: -74.711061 where: bonds (distance) C4'-P energy: -14.808 bonds (distance) P-C4' energy: -20.964 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -5.994 tors. eta vs tors. theta energy: -11.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -121.453590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.453590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.453590 (E_RNA) where: Base-Base interactions energy: -47.403 where: short stacking energy: -43.397 Base-Backbone interact. energy: 0.248 local terms energy: -74.298620 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -18.530 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -6.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -107.401423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401423 (E_RNA) where: Base-Base interactions energy: -33.181 where: short stacking energy: -23.429 Base-Backbone interact. energy: -0.393 local terms energy: -73.827164 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -19.697 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: 2.275 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: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -387.215960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.215960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.215960 (E_RNA) where: Base-Base interactions energy: -256.253 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.292 local terms energy: -130.671551 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -391.203951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.203951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.203951 (E_RNA) where: Base-Base interactions energy: -260.899 where: short stacking energy: -121.098 Base-Backbone interact. energy: -0.342 local terms energy: -129.963111 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -40.203 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -374.766867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.766867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.766867 (E_RNA) where: Base-Base interactions energy: -250.217 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.231 local terms energy: -124.319071 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -362.426263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.426263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.426263 (E_RNA) where: Base-Base interactions energy: -248.243 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.024 local terms energy: -114.159764 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -18.090 flat angles C4'-P-C4' energy: -22.672 flat angles P-C4'-P energy: -15.728 tors. eta vs tors. theta energy: -34.427 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: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -364.418532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.418532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.418532 (E_RNA) where: Base-Base interactions energy: -243.665 where: short stacking energy: -105.658 Base-Backbone interact. energy: 0.168 local terms energy: -120.921663 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -339.849784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.849784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.849784 (E_RNA) where: Base-Base interactions energy: -234.512 where: short stacking energy: -102.686 Base-Backbone interact. energy: -0.213 local terms energy: -105.124562 where: bonds (distance) C4'-P energy: -16.617 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -14.086 tors. eta vs tors. theta energy: -27.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -297.981650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.981650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.981650 (E_RNA) where: Base-Base interactions energy: -202.522 where: short stacking energy: -92.396 Base-Backbone interact. energy: -0.643 local terms energy: -94.816627 where: bonds (distance) C4'-P energy: -11.314 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -23.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -218.807325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.807325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.807325 (E_RNA) where: Base-Base interactions energy: -135.749 where: short stacking energy: -61.104 Base-Backbone interact. energy: -1.278 local terms energy: -81.780337 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -10.790 tors. eta vs tors. theta energy: -8.834 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: 3 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -137.591861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.591861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.591861 (E_RNA) where: Base-Base interactions energy: -79.600 where: short stacking energy: -56.802 Base-Backbone interact. energy: -0.041 local terms energy: -57.951421 where: bonds (distance) C4'-P energy: -10.517 bonds (distance) P-C4' energy: -16.434 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -6.379 tors. eta vs tors. theta energy: -6.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -114.121685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.121685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.121685 (E_RNA) where: Base-Base interactions energy: -41.176 where: short stacking energy: -30.664 Base-Backbone interact. energy: -0.337 local terms energy: -72.608592 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -19.952 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -10.514 tors. eta vs tors. theta energy: 4.544 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: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -389.960592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.960592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.960592 (E_RNA) where: Base-Base interactions energy: -266.319 where: short stacking energy: -117.105 Base-Backbone interact. energy: -0.013 local terms energy: -123.628251 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -378.146950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.146950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.146950 (E_RNA) where: Base-Base interactions energy: -260.978 where: short stacking energy: -112.276 Base-Backbone interact. energy: -0.377 local terms energy: -116.791434 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -16.418 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -376.762884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.762884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.762884 (E_RNA) where: Base-Base interactions energy: -252.772 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.769 local terms energy: -123.221888 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -26.185 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -33.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -372.819220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.819220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.819220 (E_RNA) where: Base-Base interactions energy: -256.879 where: short stacking energy: -116.755 Base-Backbone interact. energy: -0.039 local terms energy: -115.901154 where: bonds (distance) C4'-P energy: -17.373 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -34.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -368.453258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.453258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.453258 (E_RNA) where: Base-Base interactions energy: -249.002 where: short stacking energy: -107.289 Base-Backbone interact. energy: -1.443 local terms energy: -118.008245 where: bonds (distance) C4'-P energy: -15.837 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -304.080374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.080374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.080374 (E_RNA) where: Base-Base interactions energy: -198.095 where: short stacking energy: -86.904 Base-Backbone interact. energy: -2.621 local terms energy: -103.364425 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -28.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -309.035431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.035431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.035431 (E_RNA) where: Base-Base interactions energy: -207.052 where: short stacking energy: -84.710 Base-Backbone interact. energy: 0.382 local terms energy: -102.365344 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.130 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -27.290 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: 9 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -222.295898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.295898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.295898 (E_RNA) where: Base-Base interactions energy: -135.382 where: short stacking energy: -66.304 Base-Backbone interact. energy: -0.293 local terms energy: -86.621006 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -14.989 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -13.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -113.655477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.655477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.655477 (E_RNA) where: Base-Base interactions energy: -40.400 where: short stacking energy: -36.259 Base-Backbone interact. energy: 0.482 local terms energy: -73.737373 where: bonds (distance) C4'-P energy: -17.208 bonds (distance) P-C4' energy: -24.675 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: 2.385 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: 423 Temperature: 1.350000 Total energy: -105.889428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.889428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.889428 (E_RNA) where: Base-Base interactions energy: -40.040 where: short stacking energy: -39.118 Base-Backbone interact. energy: -0.061 local terms energy: -65.789017 where: bonds (distance) C4'-P energy: -11.040 bonds (distance) P-C4' energy: -15.353 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -5.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -394.327834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.327834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.327834 (E_RNA) where: Base-Base interactions energy: -271.944 where: short stacking energy: -117.617 Base-Backbone interact. energy: -0.349 local terms energy: -122.034738 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -39.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -394.504679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504679 (E_RNA) where: Base-Base interactions energy: -268.745 where: short stacking energy: -118.333 Base-Backbone interact. energy: -1.014 local terms energy: -124.745758 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -381.099120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.099120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.099120 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.408 local terms energy: -118.368750 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -21.259 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -18.060 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -368.657223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.657223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.657223 (E_RNA) where: Base-Base interactions energy: -251.137 where: short stacking energy: -109.644 Base-Backbone interact. energy: -0.001 local terms energy: -117.518716 where: bonds (distance) C4'-P energy: -19.998 bonds (distance) P-C4' energy: -18.116 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -34.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -328.085615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.085615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.085615 (E_RNA) where: Base-Base interactions energy: -213.898 where: short stacking energy: -94.765 Base-Backbone interact. energy: -0.045 local terms energy: -114.143356 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -28.938 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: 7 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -358.395144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.395144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.395144 (E_RNA) where: Base-Base interactions energy: -253.883 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.107 local terms energy: -104.405431 where: bonds (distance) C4'-P energy: -11.516 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -33.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -314.194719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194719 (E_RNA) where: Base-Base interactions energy: -217.745 where: short stacking energy: -90.020 Base-Backbone interact. energy: -0.053 local terms energy: -96.396294 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -24.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -210.532819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.532819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.532819 (E_RNA) where: Base-Base interactions energy: -123.918 where: short stacking energy: -56.373 Base-Backbone interact. energy: -0.142 local terms energy: -86.472766 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -22.716 flat angles P-C4'-P energy: -12.547 tors. eta vs tors. theta energy: -10.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -110.066118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.066118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.066118 (E_RNA) where: Base-Base interactions energy: -28.367 where: short stacking energy: -27.976 Base-Backbone interact. energy: -0.525 local terms energy: -81.173872 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -1.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -102.115307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.115307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.115307 (E_RNA) where: Base-Base interactions energy: -36.017 where: short stacking energy: -21.113 Base-Backbone interact. energy: -1.098 local terms energy: -64.999989 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -10.248 tors. eta vs tors. theta energy: 5.962 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: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -394.722285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.722285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.722285 (E_RNA) where: Base-Base interactions energy: -268.226 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.629 local terms energy: -125.867677 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -35.958 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -386.942660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.942660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.942660 (E_RNA) where: Base-Base interactions energy: -268.573 where: short stacking energy: -122.967 Base-Backbone interact. energy: -0.049 local terms energy: -118.320019 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -18.575 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: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -382.687287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.687287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.687287 (E_RNA) where: Base-Base interactions energy: -256.744 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.003 local terms energy: -125.940413 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -35.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -337.360919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.360919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.360919 (E_RNA) where: Base-Base interactions energy: -219.157 where: short stacking energy: -103.224 Base-Backbone interact. energy: -0.002 local terms energy: -118.202133 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -23.398 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -32.756 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -352.014485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.014485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.014485 (E_RNA) where: Base-Base interactions energy: -251.910 where: short stacking energy: -111.833 Base-Backbone interact. energy: -0.234 local terms energy: -99.870086 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -356.616486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.616486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.616486 (E_RNA) where: Base-Base interactions energy: -251.477 where: short stacking energy: -102.791 Base-Backbone interact. energy: -0.696 local terms energy: -104.443502 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -15.586 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -10.903 tors. eta vs tors. theta energy: -34.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -344.722945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.722945 (E_RNA) where: Base-Base interactions energy: -240.489 where: short stacking energy: -94.792 Base-Backbone interact. energy: -0.039 local terms energy: -104.194984 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -18.833 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.834 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: 8, replica: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -216.315776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.315776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.315776 (E_RNA) where: Base-Base interactions energy: -132.864 where: short stacking energy: -57.506 Base-Backbone interact. energy: -0.837 local terms energy: -82.614154 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -14.608 tors. eta vs tors. theta energy: -7.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -105.737450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.737450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.737450 (E_RNA) where: Base-Base interactions energy: -40.621 where: short stacking energy: -28.941 Base-Backbone interact. energy: -0.881 local terms energy: -64.235686 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: 8.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -106.736429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.736429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.736429 (E_RNA) where: Base-Base interactions energy: -35.986 where: short stacking energy: -22.354 Base-Backbone interact. energy: -0.036 local terms energy: -70.714787 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -15.141 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -6.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -391.702912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702912 (E_RNA) where: Base-Base interactions energy: -259.065 where: short stacking energy: -116.716 Base-Backbone interact. energy: -0.239 local terms energy: -132.398837 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -35.255 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: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -389.969720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.969720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.969720 (E_RNA) where: Base-Base interactions energy: -270.758 where: short stacking energy: -125.476 Base-Backbone interact. energy: -0.001 local terms energy: -119.210455 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -36.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -377.185603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.185603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.185603 (E_RNA) where: Base-Base interactions energy: -259.999 where: short stacking energy: -115.147 Base-Backbone interact. energy: -0.026 local terms energy: -117.160623 where: bonds (distance) C4'-P energy: -18.298 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -36.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -360.718101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.718101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.718101 (E_RNA) where: Base-Base interactions energy: -245.515 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.001 local terms energy: -115.202147 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -23.178 flat angles P-C4'-P energy: -15.813 tors. eta vs tors. theta energy: -32.032 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: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -363.055531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.055531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.055531 (E_RNA) where: Base-Base interactions energy: -242.954 where: short stacking energy: -106.862 Base-Backbone interact. energy: 2.515 local terms energy: -122.617041 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -37.214 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: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -344.248431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.248431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.248431 (E_RNA) where: Base-Base interactions energy: -232.857 where: short stacking energy: -105.024 Base-Backbone interact. energy: -0.280 local terms energy: -111.111759 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -21.378 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -13.046 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: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -323.861224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.861224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.861224 (E_RNA) where: Base-Base interactions energy: -217.276 where: short stacking energy: -92.277 Base-Backbone interact. energy: -0.007 local terms energy: -106.578204 where: bonds (distance) C4'-P energy: -19.662 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -17.138 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -191.223306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.223306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.223306 (E_RNA) where: Base-Base interactions energy: -114.670 where: short stacking energy: -57.812 Base-Backbone interact. energy: -1.014 local terms energy: -75.538707 where: bonds (distance) C4'-P energy: -7.563 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -9.900 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: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -136.755182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.755182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.755182 (E_RNA) where: Base-Base interactions energy: -46.540 where: short stacking energy: -38.469 Base-Backbone interact. energy: -0.147 local terms energy: -90.068567 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -19.166 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -6.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -115.216239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.216239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.216239 (E_RNA) where: Base-Base interactions energy: -46.943 where: short stacking energy: -42.266 Base-Backbone interact. energy: -0.153 local terms energy: -68.120382 where: bonds (distance) C4'-P energy: -15.436 bonds (distance) P-C4' energy: -11.757 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -13.544 tors. eta vs tors. theta energy: -10.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -390.922180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.922180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.922180 (E_RNA) where: Base-Base interactions energy: -264.337 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.265 local terms energy: -126.320507 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -26.732 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -384.792974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.792974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.792974 (E_RNA) where: Base-Base interactions energy: -267.908 where: short stacking energy: -122.071 Base-Backbone interact. energy: -0.162 local terms energy: -116.723143 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -23.657 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -36.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -382.760442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.760442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.760442 (E_RNA) where: Base-Base interactions energy: -258.442 where: short stacking energy: -111.696 Base-Backbone interact. energy: -0.124 local terms energy: -124.194333 where: bonds (distance) C4'-P energy: -21.195 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -375.557836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.557836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.557836 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -115.968 Base-Backbone interact. energy: -0.093 local terms energy: -122.720465 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: -35.917 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: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -357.512737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.512737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.512737 (E_RNA) where: Base-Base interactions energy: -239.358 where: short stacking energy: -101.484 Base-Backbone interact. energy: -0.035 local terms energy: -118.119301 where: bonds (distance) C4'-P energy: -22.842 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -13.834 tors. eta vs tors. theta energy: -35.640 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: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -347.803629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.803629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.803629 (E_RNA) where: Base-Base interactions energy: -242.116 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.008 local terms energy: -105.680167 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -13.155 flat angles C4'-P-C4' energy: -17.838 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -301.767561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.767561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.767561 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -77.711 Base-Backbone interact. energy: -0.960 local terms energy: -101.796914 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -21.832 flat angles P-C4'-P energy: -17.461 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -204.710554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.710554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.710554 (E_RNA) where: Base-Base interactions energy: -141.207 where: short stacking energy: -64.904 Base-Backbone interact. energy: 2.463 local terms energy: -65.967166 where: bonds (distance) C4'-P energy: -13.421 bonds (distance) P-C4' energy: -12.145 flat angles C4'-P-C4' energy: -13.623 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -114.204550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.204550 (E_RNA) where: Base-Base interactions energy: -39.621 where: short stacking energy: -38.340 Base-Backbone interact. energy: -0.351 local terms energy: -74.232586 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.712 tors. eta vs tors. theta energy: -4.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -106.594981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.594981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.594981 (E_RNA) where: Base-Base interactions energy: -48.616 where: short stacking energy: -36.315 Base-Backbone interact. energy: 0.441 local terms energy: -58.420261 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -5.319 tors. eta vs tors. theta energy: 1.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -393.156715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.156715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.156715 (E_RNA) where: Base-Base interactions energy: -271.581 where: short stacking energy: -121.510 Base-Backbone interact. energy: -0.701 local terms energy: -120.874856 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -35.078 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -386.955314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.955314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.955314 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -124.421 Base-Backbone interact. energy: -0.020 local terms energy: -121.660673 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -18.838 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: 3, replica: 1 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -389.174063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.174063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.174063 (E_RNA) where: Base-Base interactions energy: -274.231 where: short stacking energy: -125.657 Base-Backbone interact. energy: -0.007 local terms energy: -114.935820 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -17.159 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -34.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -363.221678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.221678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.221678 (E_RNA) where: Base-Base interactions energy: -249.162 where: short stacking energy: -110.247 Base-Backbone interact. energy: -0.133 local terms energy: -113.927189 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -362.153289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.153289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.153289 (E_RNA) where: Base-Base interactions energy: -244.118 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.125 local terms energy: -117.909669 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -17.226 tors. eta vs tors. theta energy: -32.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -356.052112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.052112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.052112 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.017 local terms energy: -114.120342 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -314.223273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.223273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.223273 (E_RNA) where: Base-Base interactions energy: -205.341 where: short stacking energy: -82.042 Base-Backbone interact. energy: 0.205 local terms energy: -109.087220 where: bonds (distance) C4'-P energy: -19.170 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -24.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -242.479417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.479417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.479417 (E_RNA) where: Base-Base interactions energy: -150.188 where: short stacking energy: -63.283 Base-Backbone interact. energy: -0.636 local terms energy: -91.655586 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -14.947 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -16.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -125.178012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.178012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.178012 (E_RNA) where: Base-Base interactions energy: -39.183 where: short stacking energy: -36.542 Base-Backbone interact. energy: 0.857 local terms energy: -86.852703 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -109.832988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.832988 (E_RNA) where: Base-Base interactions energy: -31.893 where: short stacking energy: -31.074 Base-Backbone interact. energy: -0.340 local terms energy: -77.599072 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -10.853 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: 1, replica: 2 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -399.814344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.814344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.814344 (E_RNA) where: Base-Base interactions energy: -276.576 where: short stacking energy: -123.545 Base-Backbone interact. energy: -0.091 local terms energy: -123.147548 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.600 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: 10 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -398.883918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.883918 (E_RNA) where: Base-Base interactions energy: -276.575 where: short stacking energy: -123.552 Base-Backbone interact. energy: -0.453 local terms energy: -121.856340 where: bonds (distance) C4'-P energy: -21.364 bonds (distance) P-C4' energy: -19.733 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -37.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -362.090970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.090970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.090970 (E_RNA) where: Base-Base interactions energy: -257.752 where: short stacking energy: -111.743 Base-Backbone interact. energy: -0.065 local terms energy: -104.274596 where: bonds (distance) C4'-P energy: -17.798 bonds (distance) P-C4' energy: -15.836 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -15.185 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: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -377.532028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.532028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.532028 (E_RNA) where: Base-Base interactions energy: -250.832 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.000 local terms energy: -126.699387 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -365.883846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883846 (E_RNA) where: Base-Base interactions energy: -251.282 where: short stacking energy: -108.789 Base-Backbone interact. energy: -0.510 local terms energy: -114.092078 where: bonds (distance) C4'-P energy: -17.882 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.414 flat angles P-C4'-P energy: -16.097 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: 6, replica: 8 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -355.908307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.908307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.908307 (E_RNA) where: Base-Base interactions energy: -236.864 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.089 local terms energy: -118.954743 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.969 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -314.483258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.483258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.483258 (E_RNA) where: Base-Base interactions energy: -214.107 where: short stacking energy: -85.612 Base-Backbone interact. energy: 0.609 local terms energy: -100.985272 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -20.585 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -16.797 tors. eta vs tors. theta energy: -20.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -271.287125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.287125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.287125 (E_RNA) where: Base-Base interactions energy: -181.795 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.279 local terms energy: -89.213317 where: bonds (distance) C4'-P energy: -15.405 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -20.761 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -14.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -110.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.389428 (E_RNA) where: Base-Base interactions energy: -43.543 where: short stacking energy: -32.862 Base-Backbone interact. energy: -0.226 local terms energy: -66.619847 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -15.965 flat angles P-C4'-P energy: -10.448 tors. eta vs tors. theta energy: 0.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -104.812995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.812995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.812995 (E_RNA) where: Base-Base interactions energy: -37.086 where: short stacking energy: -29.474 Base-Backbone interact. energy: -1.170 local terms energy: -66.557504 where: bonds (distance) C4'-P energy: -16.365 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -6.934 tors. eta vs tors. theta energy: -0.871 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: 10 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -392.480981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.480981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.480981 (E_RNA) where: Base-Base interactions energy: -268.469 where: short stacking energy: -126.639 Base-Backbone interact. energy: -0.032 local terms energy: -123.979732 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -18.081 tors. eta vs tors. theta energy: -36.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -385.970098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.970098 (E_RNA) where: Base-Base interactions energy: -263.495 where: short stacking energy: -123.830 Base-Backbone interact. energy: -0.000 local terms energy: -122.474686 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -16.227 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: 3, replica: 1 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -387.976391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.976391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.976391 (E_RNA) where: Base-Base interactions energy: -268.342 where: short stacking energy: -114.811 Base-Backbone interact. energy: -1.563 local terms energy: -118.071481 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -38.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -368.379069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.379069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.379069 (E_RNA) where: Base-Base interactions energy: -247.368 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.019 local terms energy: -120.991819 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -27.110 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -363.290966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.290966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.290966 (E_RNA) where: Base-Base interactions energy: -245.887 where: short stacking energy: -112.059 Base-Backbone interact. energy: -0.038 local terms energy: -117.366231 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.669 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: 6, replica: 8 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -324.313477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.313477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.313477 (E_RNA) where: Base-Base interactions energy: -211.835 where: short stacking energy: -93.681 Base-Backbone interact. energy: -0.084 local terms energy: -112.394128 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -28.519 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: 9 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -291.837327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.837327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.837327 (E_RNA) where: Base-Base interactions energy: -199.002 where: short stacking energy: -92.456 Base-Backbone interact. energy: -0.576 local terms energy: -92.258395 where: bonds (distance) C4'-P energy: -14.202 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -18.228 flat angles P-C4'-P energy: -8.852 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -306.409529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.409529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.409529 (E_RNA) where: Base-Base interactions energy: -205.649 where: short stacking energy: -85.107 Base-Backbone interact. energy: -0.221 local terms energy: -100.540200 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -16.167 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -21.441 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: 4 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -116.420830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.420830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.420830 (E_RNA) where: Base-Base interactions energy: -53.864 where: short stacking energy: -34.131 Base-Backbone interact. energy: 0.122 local terms energy: -62.678553 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: 6.142 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: 3 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -104.078112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.078112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.078112 (E_RNA) where: Base-Base interactions energy: -33.801 where: short stacking energy: -27.926 Base-Backbone interact. energy: 1.090 local terms energy: -71.367084 where: bonds (distance) C4'-P energy: -19.239 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -9.941 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: 1, replica: 10 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -388.677756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.677756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.677756 (E_RNA) where: Base-Base interactions energy: -266.895 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.003 local terms energy: -121.779887 where: bonds (distance) C4'-P energy: -22.051 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -34.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -390.432200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.432200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.432200 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -123.778 Base-Backbone interact. energy: -0.035 local terms energy: -126.175608 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -36.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -387.055959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055959 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -119.064 Base-Backbone interact. energy: -0.223 local terms energy: -121.709346 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -35.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -372.956098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.956098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.956098 (E_RNA) where: Base-Base interactions energy: -249.614 where: short stacking energy: -116.126 Base-Backbone interact. energy: -0.296 local terms energy: -123.045624 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -18.385 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -17.920 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -368.306504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.306504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.306504 (E_RNA) where: Base-Base interactions energy: -250.502 where: short stacking energy: -113.510 Base-Backbone interact. energy: -0.085 local terms energy: -117.719760 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -276.833687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.833687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.833687 (E_RNA) where: Base-Base interactions energy: -177.761 where: short stacking energy: -63.771 Base-Backbone interact. energy: -0.284 local terms energy: -98.788519 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -23.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -333.011541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.011541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.011541 (E_RNA) where: Base-Base interactions energy: -227.291 where: short stacking energy: -96.628 Base-Backbone interact. energy: -0.175 local terms energy: -105.545674 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -16.542 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -313.323794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.323794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.323794 (E_RNA) where: Base-Base interactions energy: -209.299 where: short stacking energy: -86.594 Base-Backbone interact. energy: -0.009 local terms energy: -104.016122 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -19.291 flat angles C4'-P-C4' energy: -19.258 flat angles P-C4'-P energy: -20.771 tors. eta vs tors. theta energy: -25.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -115.996650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.996650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.996650 (E_RNA) where: Base-Base interactions energy: -50.180 where: short stacking energy: -32.178 Base-Backbone interact. energy: -1.393 local terms energy: -64.424404 where: bonds (distance) C4'-P energy: -10.857 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -21.933 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: 1.855 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: 3 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -110.482910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.482910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.482910 (E_RNA) where: Base-Base interactions energy: -30.666 where: short stacking energy: -30.666 Base-Backbone interact. energy: -0.380 local terms energy: -79.436601 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -18.715 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: 0.904 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: 432 Temperature: 0.900000 Total energy: -392.056908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.056908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.056908 (E_RNA) where: Base-Base interactions energy: -263.407 where: short stacking energy: -120.014 Base-Backbone interact. energy: -0.042 local terms energy: -128.607953 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -16.716 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: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -378.053523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.053523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.053523 (E_RNA) where: Base-Base interactions energy: -261.211 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.532 local terms energy: -116.310604 where: bonds (distance) C4'-P energy: -20.983 bonds (distance) P-C4' energy: -22.936 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.904 tors. eta vs tors. theta energy: -35.232 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -377.704125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.704125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.704125 (E_RNA) where: Base-Base interactions energy: -263.183 where: short stacking energy: -119.784 Base-Backbone interact. energy: 1.411 local terms energy: -115.932215 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.341 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -384.702377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.702377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.702377 (E_RNA) where: Base-Base interactions energy: -258.811 where: short stacking energy: -121.612 Base-Backbone interact. energy: 0.287 local terms energy: -126.178797 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -356.372685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.372685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.372685 (E_RNA) where: Base-Base interactions energy: -246.303 where: short stacking energy: -101.692 Base-Backbone interact. energy: -0.112 local terms energy: -109.958062 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -30.427 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: 6, replica: 9 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -284.249420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.249420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.249420 (E_RNA) where: Base-Base interactions energy: -184.130 where: short stacking energy: -75.811 Base-Backbone interact. energy: -2.049 local terms energy: -98.071255 where: bonds (distance) C4'-P energy: -17.594 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -13.456 tors. eta vs tors. theta energy: -21.467 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: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -305.551388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.551388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.551388 (E_RNA) where: Base-Base interactions energy: -200.974 where: short stacking energy: -83.608 Base-Backbone interact. energy: -0.022 local terms energy: -104.555402 where: bonds (distance) C4'-P energy: -22.956 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -25.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -303.065354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.065354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.065354 (E_RNA) where: Base-Base interactions energy: -200.117 where: short stacking energy: -81.613 Base-Backbone interact. energy: -0.322 local terms energy: -102.626496 where: bonds (distance) C4'-P energy: -23.277 bonds (distance) P-C4' energy: -21.556 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -105.356636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.356636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.356636 (E_RNA) where: Base-Base interactions energy: -38.074 where: short stacking energy: -31.521 Base-Backbone interact. energy: -0.264 local terms energy: -67.018683 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -14.811 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -8.005 tors. eta vs tors. theta energy: -2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -103.530001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.530001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.530001 (E_RNA) where: Base-Base interactions energy: -32.227 where: short stacking energy: -25.293 Base-Backbone interact. energy: -0.896 local terms energy: -70.407405 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -10.269 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: 1, replica: 10 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -398.850723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.850723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.850723 (E_RNA) where: Base-Base interactions energy: -269.468 where: short stacking energy: -125.178 Base-Backbone interact. energy: -0.055 local terms energy: -129.327036 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -384.115424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.115424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.115424 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -117.532 Base-Backbone interact. energy: -0.002 local terms energy: -122.336793 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -35.213 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: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -370.392439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.392439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.392439 (E_RNA) where: Base-Base interactions energy: -255.650 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.070 local terms energy: -114.672058 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -18.319 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -362.640328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.640328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.640328 (E_RNA) where: Base-Base interactions energy: -246.509 where: short stacking energy: -110.435 Base-Backbone interact. energy: 0.685 local terms energy: -116.816044 where: bonds (distance) C4'-P energy: -17.800 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -24.571 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -36.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -365.116262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116262 (E_RNA) where: Base-Base interactions energy: -245.754 where: short stacking energy: -110.303 Base-Backbone interact. energy: -1.125 local terms energy: -118.237549 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -12.451 tors. eta vs tors. theta energy: -35.816 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: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -315.022713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.022713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.022713 (E_RNA) where: Base-Base interactions energy: -204.704 where: short stacking energy: -80.097 Base-Backbone interact. energy: -0.704 local terms energy: -109.614884 where: bonds (distance) C4'-P energy: -22.512 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -25.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -271.195031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.195031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.195031 (E_RNA) where: Base-Base interactions energy: -180.669 where: short stacking energy: -73.795 Base-Backbone interact. energy: 0.501 local terms energy: -91.027708 where: bonds (distance) C4'-P energy: -19.111 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -16.483 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -295.380199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.380199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.380199 (E_RNA) where: Base-Base interactions energy: -197.138 where: short stacking energy: -89.540 Base-Backbone interact. energy: -0.007 local terms energy: -98.235306 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -24.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -131.140382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.140382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.140382 (E_RNA) where: Base-Base interactions energy: -52.838 where: short stacking energy: -44.267 Base-Backbone interact. energy: -0.400 local terms energy: -77.902696 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -15.863 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -1.684 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: 4 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -103.619027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.619027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.619027 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -37.063 Base-Backbone interact. energy: 0.531 local terms energy: -67.087380 where: bonds (distance) C4'-P energy: -15.879 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -10.504 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: 1, replica: 1 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -396.372013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.372013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.372013 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -121.337 Base-Backbone interact. energy: -0.021 local terms energy: -127.743428 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -24.160 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -372.795565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.795565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.795565 (E_RNA) where: Base-Base interactions energy: -261.058 where: short stacking energy: -113.742 Base-Backbone interact. energy: -0.424 local terms energy: -111.313670 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -32.745 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: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -368.510400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.510400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.510400 (E_RNA) where: Base-Base interactions energy: -250.109 where: short stacking energy: -108.688 Base-Backbone interact. energy: -0.976 local terms energy: -117.425584 where: bonds (distance) C4'-P energy: -20.292 bonds (distance) P-C4' energy: -16.835 flat angles C4'-P-C4' energy: -25.045 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -374.206328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.206328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.206328 (E_RNA) where: Base-Base interactions energy: -245.424 where: short stacking energy: -108.076 Base-Backbone interact. energy: -0.280 local terms energy: -128.502988 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -23.313 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -18.154 tors. eta vs tors. theta energy: -34.719 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: 5, replica: 2 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -363.967282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.967282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.967282 (E_RNA) where: Base-Base interactions energy: -251.001 where: short stacking energy: -104.585 Base-Backbone interact. energy: -0.149 local terms energy: -112.817886 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -12.651 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -311.184771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.184771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.184771 (E_RNA) where: Base-Base interactions energy: -217.558 where: short stacking energy: -87.661 Base-Backbone interact. energy: -0.259 local terms energy: -93.367853 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -18.018 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -3.286 tors. eta vs tors. theta energy: -28.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -304.003222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.003222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.003222 (E_RNA) where: Base-Base interactions energy: -203.249 where: short stacking energy: -89.041 Base-Backbone interact. energy: -0.457 local terms energy: -100.297327 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -18.649 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -26.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -233.882452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.882452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.882452 (E_RNA) where: Base-Base interactions energy: -153.154 where: short stacking energy: -58.293 Base-Backbone interact. energy: -0.312 local terms energy: -80.415811 where: bonds (distance) C4'-P energy: -18.359 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -12.124 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: 4 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -111.632729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.632729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.632729 (E_RNA) where: Base-Base interactions energy: -39.453 where: short stacking energy: -35.285 Base-Backbone interact. energy: -0.185 local terms energy: -71.995325 where: bonds (distance) C4'-P energy: -15.000 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 0.878 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: 10, replica: 3 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -119.658862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.658862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.658862 (E_RNA) where: Base-Base interactions energy: -54.394 where: short stacking energy: -28.807 Base-Backbone interact. energy: 2.369 local terms energy: -67.634238 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -11.926 flat angles P-C4'-P energy: -10.684 tors. eta vs tors. theta energy: 1.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -386.808468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.808468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.808468 (E_RNA) where: Base-Base interactions energy: -262.209 where: short stacking energy: -122.330 Base-Backbone interact. energy: -0.788 local terms energy: -123.811477 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -36.654 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: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -396.991538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.991538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.991538 (E_RNA) where: Base-Base interactions energy: -272.071 where: short stacking energy: -121.280 Base-Backbone interact. energy: -0.004 local terms energy: -124.916502 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -371.356400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.356400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.356400 (E_RNA) where: Base-Base interactions energy: -245.219 where: short stacking energy: -106.281 Base-Backbone interact. energy: -0.112 local terms energy: -126.024955 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -34.343 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: 2 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -363.382426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.382426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.382426 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -102.576 Base-Backbone interact. energy: -0.613 local terms energy: -111.450688 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.956 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -369.971871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.971871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.971871 (E_RNA) where: Base-Base interactions energy: -251.086 where: short stacking energy: -111.608 Base-Backbone interact. energy: 0.192 local terms energy: -119.078016 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -34.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -320.904982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.904982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.904982 (E_RNA) where: Base-Base interactions energy: -215.702 where: short stacking energy: -87.992 Base-Backbone interact. energy: -0.281 local terms energy: -104.921989 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -16.122 flat angles C4'-P-C4' energy: -22.501 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -28.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -318.595679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.595679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.595679 (E_RNA) where: Base-Base interactions energy: -221.931 where: short stacking energy: -95.814 Base-Backbone interact. energy: -0.158 local terms energy: -96.506361 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -21.124 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: -26.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -214.554512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.554512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.554512 (E_RNA) where: Base-Base interactions energy: -123.903 where: short stacking energy: -50.480 Base-Backbone interact. energy: 0.040 local terms energy: -90.691087 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -21.475 flat angles P-C4'-P energy: -8.469 tors. eta vs tors. theta energy: -19.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -118.229422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.229422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.229422 (E_RNA) where: Base-Base interactions energy: -55.869 where: short stacking energy: -45.026 Base-Backbone interact. energy: 0.630 local terms energy: -62.990113 where: bonds (distance) C4'-P energy: -16.046 bonds (distance) P-C4' energy: -16.979 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -7.446 tors. eta vs tors. theta energy: -3.764 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: 10, replica: 3 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -106.422359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.422359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.422359 (E_RNA) where: Base-Base interactions energy: -43.619 where: short stacking energy: -35.816 Base-Backbone interact. energy: -1.238 local terms energy: -61.565729 where: bonds (distance) C4'-P energy: -11.254 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -7.923 tors. eta vs tors. theta energy: -1.457 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: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -393.459518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.459518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.459518 (E_RNA) where: Base-Base interactions energy: -269.799 where: short stacking energy: -122.212 Base-Backbone interact. energy: -0.523 local terms energy: -123.137639 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -385.568482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.568482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.568482 (E_RNA) where: Base-Base interactions energy: -264.304 where: short stacking energy: -120.203 Base-Backbone interact. energy: -0.320 local terms energy: -120.945157 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -37.633 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: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -380.182503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.182503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.182503 (E_RNA) where: Base-Base interactions energy: -268.727 where: short stacking energy: -121.148 Base-Backbone interact. energy: -0.283 local terms energy: -111.172136 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -18.506 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -33.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -362.050628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.050628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.050628 (E_RNA) where: Base-Base interactions energy: -246.747 where: short stacking energy: -103.184 Base-Backbone interact. energy: -0.001 local terms energy: -115.302046 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -31.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -355.345830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.345830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.345830 (E_RNA) where: Base-Base interactions energy: -236.531 where: short stacking energy: -104.320 Base-Backbone interact. energy: -0.031 local terms energy: -118.783953 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -32.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -300.446384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.446384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.446384 (E_RNA) where: Base-Base interactions energy: -208.866 where: short stacking energy: -82.659 Base-Backbone interact. energy: 0.164 local terms energy: -91.744418 where: bonds (distance) C4'-P energy: -18.219 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -3.111 tors. eta vs tors. theta energy: -22.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -312.522271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.522271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.522271 (E_RNA) where: Base-Base interactions energy: -216.278 where: short stacking energy: -103.556 Base-Backbone interact. energy: -0.077 local terms energy: -96.166986 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -9.722 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: 8, replica: 9 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -137.844986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.844986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.844986 (E_RNA) where: Base-Base interactions energy: -55.032 where: short stacking energy: -49.709 Base-Backbone interact. energy: -0.133 local terms energy: -82.680228 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -9.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -111.642929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.642929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.642929 (E_RNA) where: Base-Base interactions energy: -47.321 where: short stacking energy: -33.059 Base-Backbone interact. energy: -0.634 local terms energy: -63.687789 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -10.060 flat angles P-C4'-P energy: -11.811 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: 10, replica: 4 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -101.082159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.082159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.082159 (E_RNA) where: Base-Base interactions energy: -31.617 where: short stacking energy: -29.571 Base-Backbone interact. energy: -0.268 local terms energy: -69.196711 where: bonds (distance) C4'-P energy: -17.580 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -10.068 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -396.831934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.831934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.831934 (E_RNA) where: Base-Base interactions energy: -271.134 where: short stacking energy: -126.255 Base-Backbone interact. energy: -0.621 local terms energy: -125.077489 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -35.951 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: 2, replica: 2 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -384.071392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.071392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.071392 (E_RNA) where: Base-Base interactions energy: -259.703 where: short stacking energy: -114.084 Base-Backbone interact. energy: -0.007 local terms energy: -124.360720 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -374.136523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.136523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.136523 (E_RNA) where: Base-Base interactions energy: -251.372 where: short stacking energy: -111.291 Base-Backbone interact. energy: -0.838 local terms energy: -121.926193 where: bonds (distance) C4'-P energy: -20.956 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -35.948 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: 4, replica: 10 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -374.569168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.569168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.569168 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -109.568 Base-Backbone interact. energy: -0.011 local terms energy: -117.235266 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -34.033 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: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -373.237726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.237726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.237726 (E_RNA) where: Base-Base interactions energy: -247.433 where: short stacking energy: -115.134 Base-Backbone interact. energy: -0.054 local terms energy: -125.751223 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -21.221 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -313.972331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.972331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.972331 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.098 local terms energy: -97.685335 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -25.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -300.668350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.668350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.668350 (E_RNA) where: Base-Base interactions energy: -196.468 where: short stacking energy: -83.718 Base-Backbone interact. energy: 0.959 local terms energy: -105.159772 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -121.349767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.349767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.349767 (E_RNA) where: Base-Base interactions energy: -43.042 where: short stacking energy: -37.077 Base-Backbone interact. energy: 0.865 local terms energy: -79.173070 where: bonds (distance) C4'-P energy: -19.743 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -1.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -128.438178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.438178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.438178 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -49.643 Base-Backbone interact. energy: 0.008 local terms energy: -77.010715 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -23.421 flat angles C4'-P-C4' energy: -13.273 flat angles P-C4'-P energy: -9.968 tors. eta vs tors. theta energy: -11.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -101.400921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.400921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.400921 (E_RNA) where: Base-Base interactions energy: -33.058 where: short stacking energy: -24.652 Base-Backbone interact. energy: -2.017 local terms energy: -66.326527 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -16.703 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -16.307 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: 1, replica: 1 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -399.223074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.223074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.223074 (E_RNA) where: Base-Base interactions energy: -280.012 where: short stacking energy: -122.225 Base-Backbone interact. energy: -0.001 local terms energy: -119.210559 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -386.547210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547210 (E_RNA) where: Base-Base interactions energy: -265.484 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.261 local terms energy: -120.801795 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -33.928 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: 10 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -378.355149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.355149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.355149 (E_RNA) where: Base-Base interactions energy: -252.517 where: short stacking energy: -112.224 Base-Backbone interact. energy: -0.011 local terms energy: -125.827253 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -22.138 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: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -380.541552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541552 (E_RNA) where: Base-Base interactions energy: -247.703 where: short stacking energy: -116.726 Base-Backbone interact. energy: -0.144 local terms energy: -132.694474 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -20.474 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: 5, replica: 8 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -351.582195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.582195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.582195 (E_RNA) where: Base-Base interactions energy: -238.328 where: short stacking energy: -109.828 Base-Backbone interact. energy: 0.406 local terms energy: -113.659747 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -18.084 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -31.269 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: 6, replica: 6 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -354.026550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.026550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.026550 (E_RNA) where: Base-Base interactions energy: -241.013 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.021 local terms energy: -112.992587 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -34.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -303.362081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.362081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.362081 (E_RNA) where: Base-Base interactions energy: -201.970 where: short stacking energy: -75.551 Base-Backbone interact. energy: -0.178 local terms energy: -101.214193 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -27.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -132.925127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.925127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.925127 (E_RNA) where: Base-Base interactions energy: -56.554 where: short stacking energy: -45.381 Base-Backbone interact. energy: -0.773 local terms energy: -75.598258 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -19.956 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: -4.290 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: 4 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -118.136931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.136931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.136931 (E_RNA) where: Base-Base interactions energy: -39.029 where: short stacking energy: -29.797 Base-Backbone interact. energy: 0.273 local terms energy: -79.381133 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -18.416 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: -1.382 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: 3 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -122.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.656159 (E_RNA) where: Base-Base interactions energy: -41.446 where: short stacking energy: -31.722 Base-Backbone interact. energy: -1.135 local terms energy: -80.075489 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: 1.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -396.654491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.654491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.654491 (E_RNA) where: Base-Base interactions energy: -274.305 where: short stacking energy: -124.516 Base-Backbone interact. energy: -0.378 local terms energy: -121.971201 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -32.247 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -385.014722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.014722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.014722 (E_RNA) where: Base-Base interactions energy: -268.227 where: short stacking energy: -109.423 Base-Backbone interact. energy: -2.298 local terms energy: -114.489807 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -383.917957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.917957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.917957 (E_RNA) where: Base-Base interactions energy: -255.059 where: short stacking energy: -118.360 Base-Backbone interact. energy: -0.056 local terms energy: -128.802672 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -25.628 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -381.899570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.899570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.899570 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.010 local terms energy: -125.200708 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -38.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -367.242373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.242373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.242373 (E_RNA) where: Base-Base interactions energy: -246.622 where: short stacking energy: -112.255 Base-Backbone interact. energy: -0.003 local terms energy: -120.616612 where: bonds (distance) C4'-P energy: -24.469 bonds (distance) P-C4' energy: -19.513 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -343.151955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.151955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.151955 (E_RNA) where: Base-Base interactions energy: -238.932 where: short stacking energy: -105.430 Base-Backbone interact. energy: -0.281 local terms energy: -103.939339 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.091 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -31.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -322.423095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.423095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.423095 (E_RNA) where: Base-Base interactions energy: -224.393 where: short stacking energy: -91.528 Base-Backbone interact. energy: -0.416 local terms energy: -97.614827 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -19.641 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.812 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: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -120.113912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.113912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.113912 (E_RNA) where: Base-Base interactions energy: -53.825 where: short stacking energy: -32.236 Base-Backbone interact. energy: -0.411 local terms energy: -65.877318 where: bonds (distance) C4'-P energy: -11.252 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -22.598 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -114.557903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.557903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.557903 (E_RNA) where: Base-Base interactions energy: -49.036 where: short stacking energy: -42.856 Base-Backbone interact. energy: -0.192 local terms energy: -65.329495 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -13.269 flat angles P-C4'-P energy: -14.747 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -114.280357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.280357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.280357 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -31.769 Base-Backbone interact. energy: 1.094 local terms energy: -66.143625 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -16.407 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -14.380 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -389.381447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.381447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.381447 (E_RNA) where: Base-Base interactions energy: -261.161 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.833 local terms energy: -127.387076 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.552 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -36.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -385.810381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.810381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.810381 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -118.680 Base-Backbone interact. energy: -0.599 local terms energy: -116.953404 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -31.873 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: 8 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -377.100009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.100009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.100009 (E_RNA) where: Base-Base interactions energy: -254.490 where: short stacking energy: -109.471 Base-Backbone interact. energy: -0.002 local terms energy: -122.607237 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -14.451 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: 4, replica: 10 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -370.284160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.284160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.284160 (E_RNA) where: Base-Base interactions energy: -251.073 where: short stacking energy: -114.999 Base-Backbone interact. energy: -0.926 local terms energy: -118.285361 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -16.043 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -36.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -373.176576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.176576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.176576 (E_RNA) where: Base-Base interactions energy: -251.675 where: short stacking energy: -110.642 Base-Backbone interact. energy: -0.680 local terms energy: -120.821905 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -18.968 tors. eta vs tors. theta energy: -32.533 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: 6, replica: 6 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -336.308235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.308235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.308235 (E_RNA) where: Base-Base interactions energy: -224.197 where: short stacking energy: -102.590 Base-Backbone interact. energy: -0.026 local terms energy: -112.084914 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -29.647 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -318.963907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.963907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.963907 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -81.096 Base-Backbone interact. energy: -0.305 local terms energy: -109.861773 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -126.081559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.081559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.081559 (E_RNA) where: Base-Base interactions energy: -51.701 where: short stacking energy: -43.379 Base-Backbone interact. energy: 1.066 local terms energy: -75.446463 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -22.145 flat angles P-C4'-P energy: -8.411 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: 3 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -126.690626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.690626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.690626 (E_RNA) where: Base-Base interactions energy: -55.921 where: short stacking energy: -47.292 Base-Backbone interact. energy: -0.469 local terms energy: -70.300797 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -19.099 flat angles C4'-P-C4' energy: -15.652 flat angles P-C4'-P energy: -8.667 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: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -108.918764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.918764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.918764 (E_RNA) where: Base-Base interactions energy: -37.036 where: short stacking energy: -26.939 Base-Backbone interact. energy: 0.101 local terms energy: -71.984008 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -17.434 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -0.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -397.762139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.762139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.762139 (E_RNA) where: Base-Base interactions energy: -265.287 where: short stacking energy: -119.343 Base-Backbone interact. energy: -0.002 local terms energy: -132.473247 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -35.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -388.129349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.129349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.129349 (E_RNA) where: Base-Base interactions energy: -261.823 where: short stacking energy: -115.610 Base-Backbone interact. energy: -0.354 local terms energy: -125.953189 where: bonds (distance) C4'-P energy: -24.817 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -376.276882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.276882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.276882 (E_RNA) where: Base-Base interactions energy: -255.286 where: short stacking energy: -114.973 Base-Backbone interact. energy: -0.001 local terms energy: -120.989349 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -20.668 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -32.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -361.459618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.459618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.459618 (E_RNA) where: Base-Base interactions energy: -240.728 where: short stacking energy: -104.888 Base-Backbone interact. energy: -0.000 local terms energy: -120.730742 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -15.953 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -353.294353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.294353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.294353 (E_RNA) where: Base-Base interactions energy: -240.009 where: short stacking energy: -103.167 Base-Backbone interact. energy: 0.355 local terms energy: -113.640437 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -31.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -368.744661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.744661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.744661 (E_RNA) where: Base-Base interactions energy: -244.593 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.096 local terms energy: -124.056166 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -18.682 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -314.445028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.445028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.445028 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -84.181 Base-Backbone interact. energy: -0.860 local terms energy: -103.252639 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -16.106 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -25.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -122.250442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.250442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.250442 (E_RNA) where: Base-Base interactions energy: -51.264 where: short stacking energy: -19.587 Base-Backbone interact. energy: 0.300 local terms energy: -71.286683 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -21.549 flat angles P-C4'-P energy: -8.402 tors. eta vs tors. theta energy: 3.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -128.979437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.979437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.979437 (E_RNA) where: Base-Base interactions energy: -41.660 where: short stacking energy: -38.216 Base-Backbone interact. energy: -0.229 local terms energy: -87.090616 where: bonds (distance) C4'-P energy: -20.685 bonds (distance) P-C4' energy: -19.758 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -13.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -129.285587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.285587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.285587 (E_RNA) where: Base-Base interactions energy: -57.128 where: short stacking energy: -34.352 Base-Backbone interact. energy: -3.132 local terms energy: -69.026481 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -12.168 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: 1.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -394.578064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578064 (E_RNA) where: Base-Base interactions energy: -257.508 where: short stacking energy: -119.960 Base-Backbone interact. energy: -1.361 local terms energy: -135.709018 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -388.666328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.666328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.666328 (E_RNA) where: Base-Base interactions energy: -257.552 where: short stacking energy: -115.394 Base-Backbone interact. energy: -1.657 local terms energy: -129.457769 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.318 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: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -375.569283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.569283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.569283 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.417 local terms energy: -116.010713 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -22.998 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -32.374 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: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -368.005747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.005747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.005747 (E_RNA) where: Base-Base interactions energy: -243.992 where: short stacking energy: -110.257 Base-Backbone interact. energy: -0.002 local terms energy: -124.011749 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -20.676 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -367.593290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.593290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.593290 (E_RNA) where: Base-Base interactions energy: -240.955 where: short stacking energy: -102.270 Base-Backbone interact. energy: -0.066 local terms energy: -126.571576 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -24.965 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -32.997 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -347.481912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.481912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481912 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -103.871 Base-Backbone interact. energy: -0.032 local terms energy: -101.218487 where: bonds (distance) C4'-P energy: -12.894 bonds (distance) P-C4' energy: -16.761 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -31.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -312.103652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.103652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.103652 (E_RNA) where: Base-Base interactions energy: -210.690 where: short stacking energy: -77.315 Base-Backbone interact. energy: -0.183 local terms energy: -101.230080 where: bonds (distance) C4'-P energy: -19.310 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -17.196 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -115.570654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.570654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.570654 (E_RNA) where: Base-Base interactions energy: -42.693 where: short stacking energy: -36.021 Base-Backbone interact. energy: -0.247 local terms energy: -72.630755 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -6.701 tors. eta vs tors. theta energy: -5.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -124.410875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.410875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.410875 (E_RNA) where: Base-Base interactions energy: -51.479 where: short stacking energy: -41.754 Base-Backbone interact. energy: 0.168 local terms energy: -73.099832 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -17.512 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: 1.293 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: 10, replica: 3 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -105.138077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.138077 (E_RNA) where: Base-Base interactions energy: -35.856 where: short stacking energy: -31.174 Base-Backbone interact. energy: 0.789 local terms energy: -70.071393 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -13.084 flat angles P-C4'-P energy: -9.330 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: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -395.822507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.822507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.822507 (E_RNA) where: Base-Base interactions energy: -271.155 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.305 local terms energy: -124.363042 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -37.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -384.654982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.654982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.654982 (E_RNA) where: Base-Base interactions energy: -259.614 where: short stacking energy: -126.177 Base-Backbone interact. energy: -0.067 local terms energy: -124.974733 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -37.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -378.140133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.140133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.140133 (E_RNA) where: Base-Base interactions energy: -257.231 where: short stacking energy: -116.274 Base-Backbone interact. energy: -0.000 local terms energy: -120.908477 where: bonds (distance) C4'-P energy: -14.949 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -34.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -369.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.161955 (E_RNA) where: Base-Base interactions energy: -253.354 where: short stacking energy: -106.239 Base-Backbone interact. energy: 0.345 local terms energy: -116.152788 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -19.190 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -33.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -355.670094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.670094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.670094 (E_RNA) where: Base-Base interactions energy: -242.245 where: short stacking energy: -108.657 Base-Backbone interact. energy: -0.297 local terms energy: -113.128606 where: bonds (distance) C4'-P energy: -21.021 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -30.953 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: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -352.402652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.402652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.402652 (E_RNA) where: Base-Base interactions energy: -248.763 where: short stacking energy: -108.554 Base-Backbone interact. energy: -0.203 local terms energy: -103.437279 where: bonds (distance) C4'-P energy: -15.567 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -24.346 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -310.318448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.318448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.318448 (E_RNA) where: Base-Base interactions energy: -213.766 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.824 local terms energy: -95.728532 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -18.930 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -24.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -128.522689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.522689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.522689 (E_RNA) where: Base-Base interactions energy: -48.743 where: short stacking energy: -48.743 Base-Backbone interact. energy: 0.343 local terms energy: -80.122965 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -18.902 flat angles P-C4'-P energy: -11.722 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: 9, replica: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -117.080584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.080584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.080584 (E_RNA) where: Base-Base interactions energy: -44.613 where: short stacking energy: -44.613 Base-Backbone interact. energy: -0.515 local terms energy: -71.952503 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -15.754 flat angles P-C4'-P energy: -6.022 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: 10, replica: 3 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -106.325819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.325819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.325819 (E_RNA) where: Base-Base interactions energy: -36.653 where: short stacking energy: -19.265 Base-Backbone interact. energy: 0.596 local terms energy: -70.269026 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -13.209 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -0.998 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: 2 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -393.867592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.867592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.867592 (E_RNA) where: Base-Base interactions energy: -271.506 where: short stacking energy: -121.958 Base-Backbone interact. energy: -0.018 local terms energy: -122.343764 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -36.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -394.455638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.455638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.455638 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -121.095 Base-Backbone interact. energy: -0.501 local terms energy: -134.887141 where: bonds (distance) C4'-P energy: -25.315 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -28.348 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -379.295621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.295621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.295621 (E_RNA) where: Base-Base interactions energy: -254.447 where: short stacking energy: -112.775 Base-Backbone interact. energy: -0.771 local terms energy: -124.078213 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -371.109586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.109586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.109586 (E_RNA) where: Base-Base interactions energy: -258.878 where: short stacking energy: -108.999 Base-Backbone interact. energy: -0.048 local terms energy: -112.184278 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -24.553 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -359.054181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.054181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.054181 (E_RNA) where: Base-Base interactions energy: -243.507 where: short stacking energy: -101.359 Base-Backbone interact. energy: 1.011 local terms energy: -116.558056 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -24.043 flat angles C4'-P-C4' energy: -22.766 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -32.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -358.865725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.865725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.865725 (E_RNA) where: Base-Base interactions energy: -249.210 where: short stacking energy: -114.583 Base-Backbone interact. energy: -0.016 local terms energy: -109.639648 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -17.828 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -297.258776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.258776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.258776 (E_RNA) where: Base-Base interactions energy: -198.650 where: short stacking energy: -86.031 Base-Backbone interact. energy: -0.008 local terms energy: -98.600935 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -6.350 tors. eta vs tors. theta energy: -28.604 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: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -122.904202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.904202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.904202 (E_RNA) where: Base-Base interactions energy: -46.589 where: short stacking energy: -31.059 Base-Backbone interact. energy: -0.350 local terms energy: -75.964853 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -11.961 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: 0.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -109.305553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.305553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.305553 (E_RNA) where: Base-Base interactions energy: -44.884 where: short stacking energy: -37.741 Base-Backbone interact. energy: -0.722 local terms energy: -63.699539 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -21.403 flat angles C4'-P-C4' energy: -13.097 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -103.589073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.589073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.589073 (E_RNA) where: Base-Base interactions energy: -25.822 where: short stacking energy: -19.838 Base-Backbone interact. energy: -0.263 local terms energy: -77.504713 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -16.199 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: 2 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -388.107701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.107701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.107701 (E_RNA) where: Base-Base interactions energy: -263.276 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.412 local terms energy: -124.419485 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -17.630 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: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -388.393077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.393077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.393077 (E_RNA) where: Base-Base interactions energy: -267.996 where: short stacking energy: -119.914 Base-Backbone interact. energy: -2.006 local terms energy: -118.390617 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -24.315 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -40.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -369.244975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.244975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.244975 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.309 local terms energy: -116.350424 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -32.486 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -372.849518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849518 (E_RNA) where: Base-Base interactions energy: -249.367 where: short stacking energy: -107.340 Base-Backbone interact. energy: 1.450 local terms energy: -124.932525 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -355.942667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.942667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.942667 (E_RNA) where: Base-Base interactions energy: -243.394 where: short stacking energy: -108.397 Base-Backbone interact. energy: -0.004 local terms energy: -112.545388 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -16.597 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: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -346.467335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.467335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.467335 (E_RNA) where: Base-Base interactions energy: -238.765 where: short stacking energy: -102.592 Base-Backbone interact. energy: -0.015 local terms energy: -107.687532 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -20.240 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -11.864 tors. eta vs tors. theta energy: -32.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -308.785991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.785991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.785991 (E_RNA) where: Base-Base interactions energy: -206.282 where: short stacking energy: -80.354 Base-Backbone interact. energy: -0.204 local terms energy: -102.300457 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -24.276 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: 8, replica: 3 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -121.956019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.956019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.956019 (E_RNA) where: Base-Base interactions energy: -59.824 where: short stacking energy: -37.995 Base-Backbone interact. energy: -0.083 local terms energy: -62.049613 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -18.264 flat angles C4'-P-C4' energy: -17.568 flat angles P-C4'-P energy: -3.340 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -109.782796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.782796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.782796 (E_RNA) where: Base-Base interactions energy: -29.117 where: short stacking energy: -26.696 Base-Backbone interact. energy: -0.042 local terms energy: -80.623705 where: bonds (distance) C4'-P energy: -24.412 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -20.739 flat angles P-C4'-P energy: -9.043 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -105.551794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.551794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551794 (E_RNA) where: Base-Base interactions energy: -48.506 where: short stacking energy: -33.237 Base-Backbone interact. energy: -0.559 local terms energy: -56.486486 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -10.000 flat angles P-C4'-P energy: -13.072 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -398.839663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.839663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.839663 (E_RNA) where: Base-Base interactions energy: -271.675 where: short stacking energy: -119.604 Base-Backbone interact. energy: -0.505 local terms energy: -126.659583 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.277 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: 1 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -375.996722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.996722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.996722 (E_RNA) where: Base-Base interactions energy: -249.089 where: short stacking energy: -115.341 Base-Backbone interact. energy: -0.492 local terms energy: -126.415362 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -33.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -391.410389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.410389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.410389 (E_RNA) where: Base-Base interactions energy: -263.989 where: short stacking energy: -124.880 Base-Backbone interact. energy: -0.032 local terms energy: -127.389650 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -359.770553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.770553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.770553 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -118.589 Base-Backbone interact. energy: -0.014 local terms energy: -108.029995 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -29.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -358.961090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.961090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.961090 (E_RNA) where: Base-Base interactions energy: -244.734 where: short stacking energy: -105.107 Base-Backbone interact. energy: -0.006 local terms energy: -114.221506 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -17.423 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -19.113 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: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -324.416924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.416924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.416924 (E_RNA) where: Base-Base interactions energy: -224.830 where: short stacking energy: -94.447 Base-Backbone interact. energy: 1.764 local terms energy: -101.350875 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -15.783 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: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -321.033872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.033872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.033872 (E_RNA) where: Base-Base interactions energy: -218.665 where: short stacking energy: -88.703 Base-Backbone interact. energy: -0.037 local terms energy: -102.332279 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -16.212 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -131.717112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.717112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.717112 (E_RNA) where: Base-Base interactions energy: -57.452 where: short stacking energy: -45.701 Base-Backbone interact. energy: -0.222 local terms energy: -74.043491 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -14.226 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -10.633 tors. eta vs tors. theta energy: -2.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -176.258258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.258258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.258258 (E_RNA) where: Base-Base interactions energy: -104.502 where: short stacking energy: -52.205 Base-Backbone interact. energy: 0.309 local terms energy: -72.065996 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -16.675 flat angles C4'-P-C4' energy: -15.524 flat angles P-C4'-P energy: -10.860 tors. eta vs tors. theta energy: -10.967 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: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -115.035940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.035940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.035940 (E_RNA) where: Base-Base interactions energy: -40.148 where: short stacking energy: -33.179 Base-Backbone interact. energy: 0.139 local terms energy: -75.026334 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -19.424 flat angles P-C4'-P energy: -16.934 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: 1, replica: 2 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -391.681685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.681685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.681685 (E_RNA) where: Base-Base interactions energy: -267.705 where: short stacking energy: -122.552 Base-Backbone interact. energy: -1.505 local terms energy: -122.472139 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -387.589614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.589614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.589614 (E_RNA) where: Base-Base interactions energy: -258.001 where: short stacking energy: -118.168 Base-Backbone interact. energy: -0.159 local terms energy: -129.429801 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -38.240 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: 1 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -373.980108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980108 (E_RNA) where: Base-Base interactions energy: -257.613 where: short stacking energy: -117.859 Base-Backbone interact. energy: -0.004 local terms energy: -116.362830 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -16.353 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: 4, replica: 8 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -373.990744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.990744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.990744 (E_RNA) where: Base-Base interactions energy: -254.319 where: short stacking energy: -114.788 Base-Backbone interact. energy: -0.108 local terms energy: -119.563387 where: bonds (distance) C4'-P energy: -18.834 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -31.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -322.275304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.275304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.275304 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -89.667 Base-Backbone interact. energy: -1.183 local terms energy: -108.738388 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -18.248 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -313.955431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.955431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.955431 (E_RNA) where: Base-Base interactions energy: -212.097 where: short stacking energy: -93.899 Base-Backbone interact. energy: 0.251 local terms energy: -102.109611 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.696 tors. eta vs tors. theta energy: -21.146 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -313.835965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.835965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.835965 (E_RNA) where: Base-Base interactions energy: -201.664 where: short stacking energy: -92.428 Base-Backbone interact. energy: -0.609 local terms energy: -111.562861 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -15.088 tors. eta vs tors. theta energy: -27.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -182.539881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.539881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.539881 (E_RNA) where: Base-Base interactions energy: -110.700 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.444 local terms energy: -71.395252 where: bonds (distance) C4'-P energy: -14.045 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -12.713 tors. eta vs tors. theta energy: -3.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -105.774237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.774237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.774237 (E_RNA) where: Base-Base interactions energy: -34.045 where: short stacking energy: -34.045 Base-Backbone interact. energy: 0.181 local terms energy: -71.909981 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.008 tors. eta vs tors. theta energy: 0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -115.511422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.511422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.511422 (E_RNA) where: Base-Base interactions energy: -55.105 where: short stacking energy: -30.571 Base-Backbone interact. energy: 6.014 local terms energy: -66.420604 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -16.980 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -10.443 tors. eta vs tors. theta energy: 1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -396.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.036026 (E_RNA) where: Base-Base interactions energy: -268.229 where: short stacking energy: -115.739 Base-Backbone interact. energy: -0.216 local terms energy: -127.591383 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -27.066 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -33.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -382.196501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.196501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.196501 (E_RNA) where: Base-Base interactions energy: -261.837 where: short stacking energy: -122.199 Base-Backbone interact. energy: -0.190 local terms energy: -120.169639 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -21.136 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -18.397 tors. eta vs tors. theta energy: -35.138 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: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -379.852921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.852921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.852921 (E_RNA) where: Base-Base interactions energy: -255.812 where: short stacking energy: -120.600 Base-Backbone interact. energy: -0.800 local terms energy: -123.240752 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -15.250 tors. eta vs tors. theta energy: -37.895 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: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -370.120087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.120087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.120087 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -112.461 Base-Backbone interact. energy: -0.058 local terms energy: -115.609572 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -35.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -321.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.394014 (E_RNA) where: Base-Base interactions energy: -226.003 where: short stacking energy: -101.094 Base-Backbone interact. energy: -0.143 local terms energy: -95.247146 where: bonds (distance) C4'-P energy: -13.072 bonds (distance) P-C4' energy: -18.890 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -17.477 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: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -303.066737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.066737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.066737 (E_RNA) where: Base-Base interactions energy: -189.690 where: short stacking energy: -84.249 Base-Backbone interact. energy: -0.212 local terms energy: -113.165461 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.760 tors. eta vs tors. theta energy: -27.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -322.169588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.169588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.169588 (E_RNA) where: Base-Base interactions energy: -205.710 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.171 local terms energy: -116.288258 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -30.401 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: 4 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -198.811519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.811519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.811519 (E_RNA) where: Base-Base interactions energy: -108.497 where: short stacking energy: -50.557 Base-Backbone interact. energy: 1.569 local terms energy: -91.883064 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -18.244 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -8.922 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: 9 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -121.106272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.106272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.106272 (E_RNA) where: Base-Base interactions energy: -36.575 where: short stacking energy: -17.650 Base-Backbone interact. energy: -0.088 local terms energy: -84.442964 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -20.277 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: 0.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -110.900002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.900002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.900002 (E_RNA) where: Base-Base interactions energy: -40.825 where: short stacking energy: -29.854 Base-Backbone interact. energy: 0.633 local terms energy: -70.708373 where: bonds (distance) C4'-P energy: -18.238 bonds (distance) P-C4' energy: -16.931 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -8.034 tors. eta vs tors. theta energy: -9.323 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: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -388.685827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.685827 (E_RNA) where: Base-Base interactions energy: -258.509 where: short stacking energy: -116.954 Base-Backbone interact. energy: -0.720 local terms energy: -129.456373 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -23.723 flat angles P-C4'-P energy: -20.517 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: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -388.668218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.668218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.668218 (E_RNA) where: Base-Base interactions energy: -259.333 where: short stacking energy: -117.957 Base-Backbone interact. energy: -0.178 local terms energy: -129.157824 where: bonds (distance) C4'-P energy: -24.174 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -17.884 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: 10 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -375.596980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.596980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.596980 (E_RNA) where: Base-Base interactions energy: -256.160 where: short stacking energy: -111.669 Base-Backbone interact. energy: -0.016 local terms energy: -119.421774 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.042 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -35.913 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -361.831109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.831109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.831109 (E_RNA) where: Base-Base interactions energy: -244.204 where: short stacking energy: -109.410 Base-Backbone interact. energy: -0.105 local terms energy: -117.521480 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -376.283697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.283697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283697 (E_RNA) where: Base-Base interactions energy: -255.676 where: short stacking energy: -114.036 Base-Backbone interact. energy: -0.003 local terms energy: -120.605555 where: bonds (distance) C4'-P energy: -18.717 bonds (distance) P-C4' energy: -23.397 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -319.677018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.677018 (E_RNA) where: Base-Base interactions energy: -215.203 where: short stacking energy: -85.914 Base-Backbone interact. energy: -0.207 local terms energy: -104.267295 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -16.235 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -303.506844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.506844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.506844 (E_RNA) where: Base-Base interactions energy: -206.087 where: short stacking energy: -92.927 Base-Backbone interact. energy: -0.761 local terms energy: -96.658521 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -18.245 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: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -190.300618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.300618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.300618 (E_RNA) where: Base-Base interactions energy: -104.959 where: short stacking energy: -44.592 Base-Backbone interact. energy: -1.271 local terms energy: -84.070415 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -13.272 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: 9 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -129.176252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.176252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.176252 (E_RNA) where: Base-Base interactions energy: -74.093 where: short stacking energy: -38.851 Base-Backbone interact. energy: -0.380 local terms energy: -54.703285 where: bonds (distance) C4'-P energy: -13.889 bonds (distance) P-C4' energy: -20.908 flat angles C4'-P-C4' energy: -20.539 flat angles P-C4'-P energy: 2.096 tors. eta vs tors. theta energy: -1.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -105.787063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.787063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.787063 (E_RNA) where: Base-Base interactions energy: -41.084 where: short stacking energy: -26.544 Base-Backbone interact. energy: -0.204 local terms energy: -64.499348 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -16.266 flat angles C4'-P-C4' energy: -13.590 flat angles P-C4'-P energy: -14.985 tors. eta vs tors. theta energy: 1.107 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: 2 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -397.487785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.487785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.487785 (E_RNA) where: Base-Base interactions energy: -272.486 where: short stacking energy: -121.388 Base-Backbone interact. energy: -0.211 local terms energy: -124.790776 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -386.599900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599900 (E_RNA) where: Base-Base interactions energy: -258.105 where: short stacking energy: -122.189 Base-Backbone interact. energy: -0.150 local terms energy: -128.344895 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -37.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -388.737045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.737045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.737045 (E_RNA) where: Base-Base interactions energy: -257.682 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.372 local terms energy: -130.682632 where: bonds (distance) C4'-P energy: -24.810 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -27.561 flat angles P-C4'-P energy: -18.230 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: 4, replica: 10 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -371.703657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.703657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.703657 (E_RNA) where: Base-Base interactions energy: -251.208 where: short stacking energy: -115.905 Base-Backbone interact. energy: -0.085 local terms energy: -120.410625 where: bonds (distance) C4'-P energy: -16.054 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -19.600 tors. eta vs tors. theta energy: -34.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -350.621880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.621880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.621880 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -97.864 Base-Backbone interact. energy: -0.411 local terms energy: -113.783951 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.833 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: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -326.358654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.358654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.358654 (E_RNA) where: Base-Base interactions energy: -219.373 where: short stacking energy: -87.670 Base-Backbone interact. energy: 1.303 local terms energy: -108.288999 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -20.665 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -27.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -312.668447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.668447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.668447 (E_RNA) where: Base-Base interactions energy: -209.018 where: short stacking energy: -97.725 Base-Backbone interact. energy: -0.047 local terms energy: -103.603940 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -10.755 tors. eta vs tors. theta energy: -26.688 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: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -206.776887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.776887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.776887 (E_RNA) where: Base-Base interactions energy: -112.323 where: short stacking energy: -69.294 Base-Backbone interact. energy: -0.177 local terms energy: -94.277569 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -13.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -103.356475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.356475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.356475 (E_RNA) where: Base-Base interactions energy: -36.692 where: short stacking energy: -36.692 Base-Backbone interact. energy: -0.202 local terms energy: -66.462338 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -17.617 flat angles C4'-P-C4' energy: -21.276 flat angles P-C4'-P energy: -9.982 tors. eta vs tors. theta energy: 4.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -121.002416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.002416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.002416 (E_RNA) where: Base-Base interactions energy: -58.539 where: short stacking energy: -31.329 Base-Backbone interact. energy: 1.281 local terms energy: -63.744217 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -0.844 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: 2 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -394.348558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.348558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.348558 (E_RNA) where: Base-Base interactions energy: -274.526 where: short stacking energy: -120.575 Base-Backbone interact. energy: -0.016 local terms energy: -119.805761 where: bonds (distance) C4'-P energy: -22.112 bonds (distance) P-C4' energy: -23.081 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -384.849324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.849324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.849324 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -116.735 Base-Backbone interact. energy: -0.319 local terms energy: -122.237838 where: bonds (distance) C4'-P energy: -25.423 bonds (distance) P-C4' energy: -18.869 flat angles C4'-P-C4' energy: -27.172 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -377.977948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.977948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.977948 (E_RNA) where: Base-Base interactions energy: -263.951 where: short stacking energy: -117.874 Base-Backbone interact. energy: -0.002 local terms energy: -114.024431 where: bonds (distance) C4'-P energy: -17.183 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.868 tors. eta vs tors. theta energy: -37.447 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: 10 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -371.149364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.149364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.149364 (E_RNA) where: Base-Base interactions energy: -258.706 where: short stacking energy: -116.096 Base-Backbone interact. energy: -0.471 local terms energy: -111.972549 where: bonds (distance) C4'-P energy: -12.978 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -21.361 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -36.208 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: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -350.704040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.704040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.704040 (E_RNA) where: Base-Base interactions energy: -239.542 where: short stacking energy: -107.263 Base-Backbone interact. energy: -0.519 local terms energy: -110.643051 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -16.590 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: 451 Temperature: 1.150000 Total energy: -332.846449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.846449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.846449 (E_RNA) where: Base-Base interactions energy: -228.141 where: short stacking energy: -101.966 Base-Backbone interact. energy: -0.639 local terms energy: -104.066366 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -30.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -313.934737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.934737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.934737 (E_RNA) where: Base-Base interactions energy: -209.112 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.688 local terms energy: -104.134401 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -29.039 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: 8, replica: 4 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -173.291117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.291117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.291117 (E_RNA) where: Base-Base interactions energy: -102.267 where: short stacking energy: -58.685 Base-Backbone interact. energy: -0.562 local terms energy: -70.462176 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -12.316 flat angles C4'-P-C4' energy: -13.899 flat angles P-C4'-P energy: -13.292 tors. eta vs tors. theta energy: -9.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -107.390319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.390319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.390319 (E_RNA) where: Base-Base interactions energy: -34.657 where: short stacking energy: -34.657 Base-Backbone interact. energy: -0.152 local terms energy: -72.581460 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -17.401 flat angles C4'-P-C4' energy: -13.227 flat angles P-C4'-P energy: -14.699 tors. eta vs tors. theta energy: -1.021 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -108.328068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.328068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.328068 (E_RNA) where: Base-Base interactions energy: -37.598 where: short stacking energy: -31.196 Base-Backbone interact. energy: -0.835 local terms energy: -69.895393 where: bonds (distance) C4'-P energy: -19.329 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -6.125 tors. eta vs tors. theta energy: -2.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -386.939180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.939180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.939180 (E_RNA) where: Base-Base interactions energy: -270.381 where: short stacking energy: -126.578 Base-Backbone interact. energy: -0.674 local terms energy: -115.883475 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -15.957 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -14.313 tors. eta vs tors. theta energy: -36.669 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -392.113770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.113770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.113770 (E_RNA) where: Base-Base interactions energy: -271.638 where: short stacking energy: -118.517 Base-Backbone interact. energy: 0.497 local terms energy: -120.971945 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -32.513 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -379.899581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.899581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.899581 (E_RNA) where: Base-Base interactions energy: -254.179 where: short stacking energy: -110.533 Base-Backbone interact. energy: -0.008 local terms energy: -125.712968 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.513 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -355.922316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.922316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.922316 (E_RNA) where: Base-Base interactions energy: -245.759 where: short stacking energy: -111.031 Base-Backbone interact. energy: -0.235 local terms energy: -109.928273 where: bonds (distance) C4'-P energy: -15.022 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -32.053 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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -343.831893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.831893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.831893 (E_RNA) where: Base-Base interactions energy: -239.269 where: short stacking energy: -110.034 Base-Backbone interact. energy: -0.359 local terms energy: -104.203388 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -28.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -358.693591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.693591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.693591 (E_RNA) where: Base-Base interactions energy: -246.857 where: short stacking energy: -105.424 Base-Backbone interact. energy: -0.037 local terms energy: -111.799734 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -23.899 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -33.824 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: 6 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -316.564429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.564429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.564429 (E_RNA) where: Base-Base interactions energy: -215.689 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.061 local terms energy: -100.814746 where: bonds (distance) C4'-P energy: -10.251 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -14.175 tors. eta vs tors. theta energy: -26.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -199.870636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.870636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.870636 (E_RNA) where: Base-Base interactions energy: -109.364 where: short stacking energy: -55.723 Base-Backbone interact. energy: -1.264 local terms energy: -89.242334 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -19.507 flat angles P-C4'-P energy: -9.603 tors. eta vs tors. theta energy: -16.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -110.002485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.002485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.002485 (E_RNA) where: Base-Base interactions energy: -40.538 where: short stacking energy: -37.956 Base-Backbone interact. energy: -0.152 local terms energy: -69.311843 where: bonds (distance) C4'-P energy: -11.408 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -4.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -111.997342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997342 (E_RNA) where: Base-Base interactions energy: -39.839 where: short stacking energy: -24.543 Base-Backbone interact. energy: 3.196 local terms energy: -75.354100 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -6.477 tors. eta vs tors. theta energy: -5.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -392.974828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.974828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.974828 (E_RNA) where: Base-Base interactions energy: -263.241 where: short stacking energy: -125.130 Base-Backbone interact. energy: -0.942 local terms energy: -128.791495 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -382.051890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.051890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.051890 (E_RNA) where: Base-Base interactions energy: -266.100 where: short stacking energy: -121.750 Base-Backbone interact. energy: -0.830 local terms energy: -115.121350 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -12.029 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -15.271 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -376.130333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.130333 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -107.591 Base-Backbone interact. energy: -0.168 local terms energy: -116.094311 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -36.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -341.188079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.188079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.188079 (E_RNA) where: Base-Base interactions energy: -238.567 where: short stacking energy: -94.830 Base-Backbone interact. energy: -1.149 local terms energy: -101.472290 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -20.820 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -29.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -357.906751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.906751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.906751 (E_RNA) where: Base-Base interactions energy: -243.910 where: short stacking energy: -106.376 Base-Backbone interact. energy: -0.799 local terms energy: -113.197076 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.657 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: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -317.418552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.418552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.418552 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -102.752 Base-Backbone interact. energy: -0.803 local terms energy: -102.778729 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -22.112 flat angles P-C4'-P energy: -15.373 tors. eta vs tors. theta energy: -28.430 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: 1 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -311.222851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.222851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.222851 (E_RNA) where: Base-Base interactions energy: -214.774 where: short stacking energy: -95.337 Base-Backbone interact. energy: -0.283 local terms energy: -96.165396 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -10.222 flat angles C4'-P-C4' energy: -19.566 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -27.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -198.212204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.212204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.212204 (E_RNA) where: Base-Base interactions energy: -118.432 where: short stacking energy: -69.108 Base-Backbone interact. energy: -0.094 local terms energy: -79.686647 where: bonds (distance) C4'-P energy: -14.459 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -13.085 tors. eta vs tors. theta energy: -12.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -115.208522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.208522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.208522 (E_RNA) where: Base-Base interactions energy: -47.188 where: short stacking energy: -46.121 Base-Backbone interact. energy: -0.036 local terms energy: -67.984529 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -21.407 flat angles C4'-P-C4' energy: -16.838 flat angles P-C4'-P energy: -8.231 tors. eta vs tors. theta energy: -0.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -106.390131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.390131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.390131 (E_RNA) where: Base-Base interactions energy: -32.758 where: short stacking energy: -32.958 Base-Backbone interact. energy: -0.533 local terms energy: -73.099196 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -20.599 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -1.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -386.670623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.670623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.670623 (E_RNA) where: Base-Base interactions energy: -268.282 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.524 local terms energy: -117.864991 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -17.501 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -39.199 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: 454 Temperature: 0.950000 Total energy: -383.048998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.048998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.048998 (E_RNA) where: Base-Base interactions energy: -260.308 where: short stacking energy: -109.320 Base-Backbone interact. energy: -0.517 local terms energy: -122.224096 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -379.157939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.157939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.157939 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -110.342 Base-Backbone interact. energy: -0.708 local terms energy: -116.881575 where: bonds (distance) C4'-P energy: -19.592 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -36.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -334.480990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.480990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.480990 (E_RNA) where: Base-Base interactions energy: -228.834 where: short stacking energy: -96.913 Base-Backbone interact. energy: -0.055 local terms energy: -105.591687 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -28.687 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: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -353.241157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.241157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.241157 (E_RNA) where: Base-Base interactions energy: -235.597 where: short stacking energy: -96.129 Base-Backbone interact. energy: -0.044 local terms energy: -117.600769 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -31.722 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: 6 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -314.807463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.807463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.807463 (E_RNA) where: Base-Base interactions energy: -225.718 where: short stacking energy: -95.870 Base-Backbone interact. energy: 1.663 local terms energy: -90.752501 where: bonds (distance) C4'-P energy: -11.667 bonds (distance) P-C4' energy: -15.582 flat angles C4'-P-C4' energy: -20.672 flat angles P-C4'-P energy: -15.563 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: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -310.253089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.253089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.253089 (E_RNA) where: Base-Base interactions energy: -209.889 where: short stacking energy: -83.348 Base-Backbone interact. energy: -0.590 local terms energy: -99.773990 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -20.999 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -19.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -176.902611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.902611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.902611 (E_RNA) where: Base-Base interactions energy: -98.661 where: short stacking energy: -49.081 Base-Backbone interact. energy: 0.480 local terms energy: -78.721030 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -21.428 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -107.888290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.888290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.888290 (E_RNA) where: Base-Base interactions energy: -40.777 where: short stacking energy: -31.120 Base-Backbone interact. energy: 0.625 local terms energy: -67.735643 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -17.048 flat angles P-C4'-P energy: -12.091 tors. eta vs tors. theta energy: 1.769 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: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -104.104660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.104660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.104660 (E_RNA) where: Base-Base interactions energy: -32.839 where: short stacking energy: -28.431 Base-Backbone interact. energy: -0.152 local terms energy: -71.113773 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -14.416 flat angles P-C4'-P energy: -9.476 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -390.885708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.885708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.885708 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -117.788 Base-Backbone interact. energy: -0.046 local terms energy: -130.167693 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -13.823 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: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -383.336360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.336360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.336360 (E_RNA) where: Base-Base interactions energy: -267.345 where: short stacking energy: -119.072 Base-Backbone interact. energy: -0.099 local terms energy: -115.892476 where: bonds (distance) C4'-P energy: -13.783 bonds (distance) P-C4' energy: -22.133 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -380.507658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.507658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.507658 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -115.614 Base-Backbone interact. energy: -0.847 local terms energy: -122.751990 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -17.138 tors. eta vs tors. theta energy: -33.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -340.377818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.377818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.377818 (E_RNA) where: Base-Base interactions energy: -229.534 where: short stacking energy: -108.102 Base-Backbone interact. energy: 0.653 local terms energy: -111.497122 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.679 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: 5, replica: 5 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -342.658165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.658165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.658165 (E_RNA) where: Base-Base interactions energy: -246.607 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.292 local terms energy: -95.759438 where: bonds (distance) C4'-P energy: -12.700 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -27.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -337.915328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.915328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.915328 (E_RNA) where: Base-Base interactions energy: -226.973 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.109 local terms energy: -110.833501 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -17.415 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -28.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -292.695614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.695614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.695614 (E_RNA) where: Base-Base interactions energy: -199.056 where: short stacking energy: -87.705 Base-Backbone interact. energy: -0.347 local terms energy: -93.292414 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -17.023 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -8.074 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -205.197348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.197348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.197348 (E_RNA) where: Base-Base interactions energy: -124.067 where: short stacking energy: -63.730 Base-Backbone interact. energy: -0.324 local terms energy: -80.806153 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.778 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -7.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -113.009888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.009888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.009888 (E_RNA) where: Base-Base interactions energy: -36.807 where: short stacking energy: -33.668 Base-Backbone interact. energy: 0.075 local terms energy: -76.278085 where: bonds (distance) C4'-P energy: -25.231 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -109.365561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365561 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -36.073 Base-Backbone interact. energy: 4.976 local terms energy: -76.701458 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -16.222 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -4.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -400.906668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.906668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.906668 (E_RNA) where: Base-Base interactions energy: -267.102 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.581 local terms energy: -133.223694 where: bonds (distance) C4'-P energy: -24.377 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -40.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -382.380643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380643 (E_RNA) where: Base-Base interactions energy: -256.701 where: short stacking energy: -115.481 Base-Backbone interact. energy: -0.576 local terms energy: -125.104355 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -24.483 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -36.449 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -376.700742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.700742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.700742 (E_RNA) where: Base-Base interactions energy: -245.006 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.323 local terms energy: -131.372435 where: bonds (distance) C4'-P energy: -24.939 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -368.020158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.020158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020158 (E_RNA) where: Base-Base interactions energy: -249.276 where: short stacking energy: -112.906 Base-Backbone interact. energy: -0.011 local terms energy: -118.732686 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -32.096 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: 1 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -326.127393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.127393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.127393 (E_RNA) where: Base-Base interactions energy: -225.217 where: short stacking energy: -91.414 Base-Backbone interact. energy: -0.109 local terms energy: -100.801918 where: bonds (distance) C4'-P energy: -17.983 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -13.629 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: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -328.511950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.511950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.511950 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.745 local terms energy: -116.099169 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -20.653 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -29.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -309.966011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.966011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.966011 (E_RNA) where: Base-Base interactions energy: -206.588 where: short stacking energy: -89.204 Base-Backbone interact. energy: -0.789 local terms energy: -102.588917 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -12.949 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -191.874594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.874594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.874594 (E_RNA) where: Base-Base interactions energy: -109.814 where: short stacking energy: -64.454 Base-Backbone interact. energy: -0.133 local terms energy: -81.927510 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -13.993 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -6.930 tors. eta vs tors. theta energy: -18.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -123.721483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.721483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.721483 (E_RNA) where: Base-Base interactions energy: -54.777 where: short stacking energy: -48.219 Base-Backbone interact. energy: -0.547 local terms energy: -68.397335 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -18.932 flat angles C4'-P-C4' energy: -17.552 flat angles P-C4'-P energy: -5.106 tors. eta vs tors. theta energy: -4.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -100.682164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.682164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.682164 (E_RNA) where: Base-Base interactions energy: -37.537 where: short stacking energy: -28.819 Base-Backbone interact. energy: 0.304 local terms energy: -63.448739 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -14.417 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 5.940 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: 2 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -387.587503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.587503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.587503 (E_RNA) where: Base-Base interactions energy: -261.983 where: short stacking energy: -117.797 Base-Backbone interact. energy: -0.024 local terms energy: -125.580251 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -39.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -381.404518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.404518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.404518 (E_RNA) where: Base-Base interactions energy: -263.150 where: short stacking energy: -101.642 Base-Backbone interact. energy: -0.136 local terms energy: -118.118487 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -25.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -379.095595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095595 (E_RNA) where: Base-Base interactions energy: -263.745 where: short stacking energy: -117.505 Base-Backbone interact. energy: -0.005 local terms energy: -115.345152 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -379.091637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.091637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.091637 (E_RNA) where: Base-Base interactions energy: -260.146 where: short stacking energy: -116.501 Base-Backbone interact. energy: -0.001 local terms energy: -118.943700 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -22.864 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -355.379149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.379149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.379149 (E_RNA) where: Base-Base interactions energy: -251.006 where: short stacking energy: -108.921 Base-Backbone interact. energy: -0.678 local terms energy: -103.695056 where: bonds (distance) C4'-P energy: -17.480 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -323.513659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.513659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.513659 (E_RNA) where: Base-Base interactions energy: -213.706 where: short stacking energy: -98.390 Base-Backbone interact. energy: -0.737 local terms energy: -109.071073 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -304.265597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.265597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.265597 (E_RNA) where: Base-Base interactions energy: -196.567 where: short stacking energy: -91.426 Base-Backbone interact. energy: -0.248 local terms energy: -107.450541 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.387 flat angles P-C4'-P energy: -15.194 tors. eta vs tors. theta energy: -25.748 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: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -187.321499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.321499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.321499 (E_RNA) where: Base-Base interactions energy: -108.098 where: short stacking energy: -55.673 Base-Backbone interact. energy: 0.854 local terms energy: -80.076715 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -16.632 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -8.415 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: 9, replica: 9 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -110.778516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.778516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.778516 (E_RNA) where: Base-Base interactions energy: -51.757 where: short stacking energy: -37.208 Base-Backbone interact. energy: -0.318 local terms energy: -58.703569 where: bonds (distance) C4'-P energy: -16.833 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -15.715 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: 5.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -125.333301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.333301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.333301 (E_RNA) where: Base-Base interactions energy: -66.464 where: short stacking energy: -40.557 Base-Backbone interact. energy: -1.030 local terms energy: -57.839054 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -18.098 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -7.307 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: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -393.640324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.640324 (E_RNA) where: Base-Base interactions energy: -266.050 where: short stacking energy: -118.594 Base-Backbone interact. energy: 0.585 local terms energy: -128.175510 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -34.399 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: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -377.931767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.931767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.931767 (E_RNA) where: Base-Base interactions energy: -264.418 where: short stacking energy: -113.115 Base-Backbone interact. energy: -0.970 local terms energy: -112.543913 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -31.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -373.914161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914161 (E_RNA) where: Base-Base interactions energy: -255.934 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.254 local terms energy: -117.726736 where: bonds (distance) C4'-P energy: -18.853 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -365.162896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162896 (E_RNA) where: Base-Base interactions energy: -252.759 where: short stacking energy: -114.123 Base-Backbone interact. energy: -0.004 local terms energy: -112.399815 where: bonds (distance) C4'-P energy: -17.559 bonds (distance) P-C4' energy: -18.050 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -15.628 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: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -353.417231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.417231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.417231 (E_RNA) where: Base-Base interactions energy: -236.742 where: short stacking energy: -110.614 Base-Backbone interact. energy: 1.938 local terms energy: -118.612786 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -24.432 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -33.654 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: 6, replica: 5 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -324.409632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.409632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.409632 (E_RNA) where: Base-Base interactions energy: -220.030 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.014 local terms energy: -104.365781 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -8.954 tors. eta vs tors. theta energy: -30.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -317.432275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.432275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.432275 (E_RNA) where: Base-Base interactions energy: -211.856 where: short stacking energy: -87.601 Base-Backbone interact. energy: -0.309 local terms energy: -105.267243 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -23.006 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -27.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -199.766217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.766217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.766217 (E_RNA) where: Base-Base interactions energy: -113.319 where: short stacking energy: -60.607 Base-Backbone interact. energy: -0.394 local terms energy: -86.052974 where: bonds (distance) C4'-P energy: -22.172 bonds (distance) P-C4' energy: -17.304 flat angles C4'-P-C4' energy: -21.257 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -9.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -118.818542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.818542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.818542 (E_RNA) where: Base-Base interactions energy: -34.588 where: short stacking energy: -34.588 Base-Backbone interact. energy: -0.222 local terms energy: -84.008051 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -11.224 tors. eta vs tors. theta energy: -6.902 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: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -111.594282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.594282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.594282 (E_RNA) where: Base-Base interactions energy: -42.122 where: short stacking energy: -40.882 Base-Backbone interact. energy: 0.568 local terms energy: -70.039846 where: bonds (distance) C4'-P energy: -17.776 bonds (distance) P-C4' energy: -12.882 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -14.776 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: 1, replica: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -393.642429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.642429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.642429 (E_RNA) where: Base-Base interactions energy: -261.556 where: short stacking energy: -123.453 Base-Backbone interact. energy: -0.599 local terms energy: -131.487158 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -378.584152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.584152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.584152 (E_RNA) where: Base-Base interactions energy: -261.056 where: short stacking energy: -114.407 Base-Backbone interact. energy: -0.053 local terms energy: -117.474566 where: bonds (distance) C4'-P energy: -19.096 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -20.703 flat angles P-C4'-P energy: -17.932 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -372.973001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.973001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.973001 (E_RNA) where: Base-Base interactions energy: -253.130 where: short stacking energy: -116.932 Base-Backbone interact. energy: -0.074 local terms energy: -119.769374 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -25.738 flat angles P-C4'-P energy: -18.928 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: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -358.296531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.296531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.296531 (E_RNA) where: Base-Base interactions energy: -239.816 where: short stacking energy: -98.357 Base-Backbone interact. energy: -1.090 local terms energy: -117.390042 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -31.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -370.011199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.011199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.011199 (E_RNA) where: Base-Base interactions energy: -258.835 where: short stacking energy: -113.972 Base-Backbone interact. energy: -0.008 local terms energy: -111.167858 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -16.321 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -36.058 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: 6 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -314.442951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.442951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.442951 (E_RNA) where: Base-Base interactions energy: -206.610 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.151 local terms energy: -107.681979 where: bonds (distance) C4'-P energy: -18.748 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -321.323176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.323176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.323176 (E_RNA) where: Base-Base interactions energy: -220.252 where: short stacking energy: -94.268 Base-Backbone interact. energy: -0.088 local terms energy: -100.982792 where: bonds (distance) C4'-P energy: -12.711 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -14.787 tors. eta vs tors. theta energy: -30.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -190.143407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.143407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.143407 (E_RNA) where: Base-Base interactions energy: -100.602 where: short stacking energy: -55.596 Base-Backbone interact. energy: -1.245 local terms energy: -88.296366 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -13.371 flat angles P-C4'-P energy: -12.693 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: 9, replica: 3 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -118.775080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.775080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.775080 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -44.000 Base-Backbone interact. energy: -0.321 local terms energy: -55.764483 where: bonds (distance) C4'-P energy: -16.458 bonds (distance) P-C4' energy: -18.814 flat angles C4'-P-C4' energy: -13.318 flat angles P-C4'-P energy: -4.345 tors. eta vs tors. theta energy: -2.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -118.243705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.243705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.243705 (E_RNA) where: Base-Base interactions energy: -45.054 where: short stacking energy: -38.822 Base-Backbone interact. energy: 0.238 local terms energy: -73.427191 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -16.206 flat angles P-C4'-P energy: -5.778 tors. eta vs tors. theta energy: -10.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -396.964321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.964321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.964321 (E_RNA) where: Base-Base interactions energy: -265.412 where: short stacking energy: -119.581 Base-Backbone interact. energy: -0.598 local terms energy: -130.953935 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -28.696 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -381.247921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.247921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.247921 (E_RNA) where: Base-Base interactions energy: -253.397 where: short stacking energy: -113.474 Base-Backbone interact. energy: -0.608 local terms energy: -127.242151 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -29.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -378.445173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.445173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.445173 (E_RNA) where: Base-Base interactions energy: -262.056 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.292 local terms energy: -116.096769 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -35.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -367.120535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.120535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.120535 (E_RNA) where: Base-Base interactions energy: -253.809 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.197 local terms energy: -113.114636 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -14.533 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -367.288647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288647 (E_RNA) where: Base-Base interactions energy: -248.484 where: short stacking energy: -102.414 Base-Backbone interact. energy: -0.017 local terms energy: -118.786823 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.037 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -35.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -350.003800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.003800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.003800 (E_RNA) where: Base-Base interactions energy: -231.317 where: short stacking energy: -101.004 Base-Backbone interact. energy: -0.156 local terms energy: -118.530961 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -25.092 flat angles P-C4'-P energy: -19.823 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: 7, replica: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -306.770849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.770849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.770849 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -83.934 Base-Backbone interact. energy: -0.295 local terms energy: -98.325932 where: bonds (distance) C4'-P energy: -17.093 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -25.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -172.255387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.255387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.255387 (E_RNA) where: Base-Base interactions energy: -92.828 where: short stacking energy: -47.789 Base-Backbone interact. energy: -0.387 local terms energy: -79.040372 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -9.690 tors. eta vs tors. theta energy: -6.908 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: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -119.512226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.512226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.512226 (E_RNA) where: Base-Base interactions energy: -45.023 where: short stacking energy: -38.351 Base-Backbone interact. energy: 3.724 local terms energy: -78.212709 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -104.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.060064 (E_RNA) where: Base-Base interactions energy: -40.579 where: short stacking energy: -33.513 Base-Backbone interact. energy: -0.242 local terms energy: -63.239317 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -13.248 flat angles C4'-P-C4' energy: -19.786 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -5.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -396.402133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.402133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.402133 (E_RNA) where: Base-Base interactions energy: -263.199 where: short stacking energy: -120.338 Base-Backbone interact. energy: -0.905 local terms energy: -132.297743 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -27.651 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -38.713 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: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -399.579351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.579351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.579351 (E_RNA) where: Base-Base interactions energy: -269.658 where: short stacking energy: -124.652 Base-Backbone interact. energy: -0.486 local terms energy: -129.434992 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -36.327 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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -381.842871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842871 (E_RNA) where: Base-Base interactions energy: -260.328 where: short stacking energy: -112.270 Base-Backbone interact. energy: -0.638 local terms energy: -120.877214 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -34.931 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: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -366.703335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.703335 (E_RNA) where: Base-Base interactions energy: -245.737 where: short stacking energy: -110.202 Base-Backbone interact. energy: -0.601 local terms energy: -120.365364 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -369.075436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.075436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.075436 (E_RNA) where: Base-Base interactions energy: -246.746 where: short stacking energy: -102.082 Base-Backbone interact. energy: -0.042 local terms energy: -122.287573 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -18.055 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: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -374.760696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.760696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.760696 (E_RNA) where: Base-Base interactions energy: -256.873 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.708 local terms energy: -117.179922 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -23.919 flat angles P-C4'-P energy: -14.136 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: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -302.872699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.872699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.872699 (E_RNA) where: Base-Base interactions energy: -204.932 where: short stacking energy: -94.316 Base-Backbone interact. energy: -0.162 local terms energy: -97.778987 where: bonds (distance) C4'-P energy: -17.122 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.610 flat angles P-C4'-P energy: -13.239 tors. eta vs tors. theta energy: -23.989 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: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -165.486091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.486091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.486091 (E_RNA) where: Base-Base interactions energy: -91.045 where: short stacking energy: -43.059 Base-Backbone interact. energy: -0.700 local terms energy: -73.741097 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -17.638 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -3.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -123.713728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.713728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.713728 (E_RNA) where: Base-Base interactions energy: -56.913 where: short stacking energy: -43.953 Base-Backbone interact. energy: -0.477 local terms energy: -66.324565 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -15.522 flat angles C4'-P-C4' energy: -18.496 flat angles P-C4'-P energy: -13.236 tors. eta vs tors. theta energy: -0.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -115.831374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.831374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.831374 (E_RNA) where: Base-Base interactions energy: -56.043 where: short stacking energy: -27.488 Base-Backbone interact. energy: -1.264 local terms energy: -58.524324 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -16.468 flat angles C4'-P-C4' energy: -8.618 flat angles P-C4'-P energy: -10.524 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: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -386.551755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.551755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.551755 (E_RNA) where: Base-Base interactions energy: -259.296 where: short stacking energy: -123.421 Base-Backbone interact. energy: -0.135 local terms energy: -127.120257 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -35.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -382.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.892780 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -112.070 Base-Backbone interact. energy: -0.418 local terms energy: -121.311873 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -16.134 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: 3, replica: 1 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -379.405042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.405042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.405042 (E_RNA) where: Base-Base interactions energy: -258.612 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.831 local terms energy: -119.961913 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -16.079 tors. eta vs tors. theta energy: -36.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -373.728313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.728313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.728313 (E_RNA) where: Base-Base interactions energy: -254.397 where: short stacking energy: -120.108 Base-Backbone interact. energy: -0.167 local terms energy: -119.163801 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -36.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -356.707201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.707201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.707201 (E_RNA) where: Base-Base interactions energy: -241.039 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.335 local terms energy: -115.333749 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -34.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -352.533790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533790 (E_RNA) where: Base-Base interactions energy: -227.467 where: short stacking energy: -107.826 Base-Backbone interact. energy: -0.007 local terms energy: -125.059996 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -20.315 flat angles C4'-P-C4' energy: -25.200 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -39.597 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -310.336277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.336277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.336277 (E_RNA) where: Base-Base interactions energy: -209.105 where: short stacking energy: -81.778 Base-Backbone interact. energy: -0.295 local terms energy: -100.936053 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -18.882 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -19.640 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: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -124.814019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.814019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.814019 (E_RNA) where: Base-Base interactions energy: -50.217 where: short stacking energy: -42.616 Base-Backbone interact. energy: -0.091 local terms energy: -74.505953 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -3.807 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -120.720815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.720815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.720815 (E_RNA) where: Base-Base interactions energy: -57.312 where: short stacking energy: -25.928 Base-Backbone interact. energy: -1.101 local terms energy: -62.307708 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -9.470 flat angles P-C4'-P energy: -8.714 tors. eta vs tors. theta energy: 0.387 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: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -108.679508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.679508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.679508 (E_RNA) where: Base-Base interactions energy: -41.045 where: short stacking energy: -32.022 Base-Backbone interact. energy: 0.520 local terms energy: -68.155266 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -14.717 flat angles C4'-P-C4' energy: -12.331 flat angles P-C4'-P energy: -12.220 tors. eta vs tors. theta energy: -6.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -394.489496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.489496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.489496 (E_RNA) where: Base-Base interactions energy: -266.601 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.475 local terms energy: -127.412893 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -25.832 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -36.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -374.307390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.307390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.307390 (E_RNA) where: Base-Base interactions energy: -257.478 where: short stacking energy: -119.648 Base-Backbone interact. energy: -0.045 local terms energy: -116.783981 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -33.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -370.309573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.309573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.309573 (E_RNA) where: Base-Base interactions energy: -255.741 where: short stacking energy: -110.629 Base-Backbone interact. energy: -0.226 local terms energy: -114.342202 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -18.160 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -33.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -374.183919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.183919 (E_RNA) where: Base-Base interactions energy: -262.379 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.579 local terms energy: -111.226113 where: bonds (distance) C4'-P energy: -17.010 bonds (distance) P-C4' energy: -21.978 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.425 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: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -358.289064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.289064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.289064 (E_RNA) where: Base-Base interactions energy: -247.714 where: short stacking energy: -110.973 Base-Backbone interact. energy: -0.106 local terms energy: -110.469239 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -310.136853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.136853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.136853 (E_RNA) where: Base-Base interactions energy: -217.326 where: short stacking energy: -89.109 Base-Backbone interact. energy: -0.268 local terms energy: -92.542529 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -15.243 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -13.704 tors. eta vs tors. theta energy: -20.361 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: 10 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -354.468225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.468225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.468225 (E_RNA) where: Base-Base interactions energy: -230.321 where: short stacking energy: -103.374 Base-Backbone interact. energy: 1.582 local terms energy: -125.728923 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -132.124665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.124665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.124665 (E_RNA) where: Base-Base interactions energy: -70.086 where: short stacking energy: -44.401 Base-Backbone interact. energy: -0.369 local terms energy: -61.669757 where: bonds (distance) C4'-P energy: -14.058 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -12.934 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: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -116.808248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.808248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.808248 (E_RNA) where: Base-Base interactions energy: -43.994 where: short stacking energy: -42.894 Base-Backbone interact. energy: -0.391 local terms energy: -72.423418 where: bonds (distance) C4'-P energy: -12.104 bonds (distance) P-C4' energy: -19.145 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -8.398 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: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -103.216147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.216147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.216147 (E_RNA) where: Base-Base interactions energy: -48.042 where: short stacking energy: -36.722 Base-Backbone interact. energy: 0.216 local terms energy: -55.390538 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -2.820 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: -2.978 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: 1 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -388.526430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526430 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -121.554 Base-Backbone interact. energy: -0.292 local terms energy: -126.536125 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -37.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -385.713810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.713810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.713810 (E_RNA) where: Base-Base interactions energy: -260.936 where: short stacking energy: -120.152 Base-Backbone interact. energy: -0.006 local terms energy: -124.771477 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -34.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -381.185383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.185383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.185383 (E_RNA) where: Base-Base interactions energy: -263.654 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.062 local terms energy: -117.469347 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.033 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -360.561267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.561267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.561267 (E_RNA) where: Base-Base interactions energy: -246.707 where: short stacking energy: -100.571 Base-Backbone interact. energy: -0.089 local terms energy: -113.765615 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -17.665 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -31.495 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: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -353.883645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.883645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.883645 (E_RNA) where: Base-Base interactions energy: -239.184 where: short stacking energy: -103.445 Base-Backbone interact. energy: -0.409 local terms energy: -114.290659 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -12.975 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: 6, replica: 5 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -316.316555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.316555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.316555 (E_RNA) where: Base-Base interactions energy: -225.605 where: short stacking energy: -87.203 Base-Backbone interact. energy: -0.023 local terms energy: -90.689182 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -13.090 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -25.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -357.763119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.763119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.763119 (E_RNA) where: Base-Base interactions energy: -248.245 where: short stacking energy: -109.601 Base-Backbone interact. energy: -0.017 local terms energy: -109.501391 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -16.959 flat angles C4'-P-C4' energy: -22.069 flat angles P-C4'-P energy: -14.911 tors. eta vs tors. theta energy: -35.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -120.598114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.598114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.598114 (E_RNA) where: Base-Base interactions energy: -39.914 where: short stacking energy: -39.914 Base-Backbone interact. energy: -0.251 local terms energy: -80.433148 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -17.479 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -6.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -121.929590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.929590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.929590 (E_RNA) where: Base-Base interactions energy: -54.231 where: short stacking energy: -46.775 Base-Backbone interact. energy: 0.540 local terms energy: -68.237946 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -21.387 flat angles C4'-P-C4' energy: -17.240 flat angles P-C4'-P energy: -15.076 tors. eta vs tors. theta energy: -2.345 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: 10, replica: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -111.605889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.605889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.605889 (E_RNA) where: Base-Base interactions energy: -49.178 where: short stacking energy: -38.141 Base-Backbone interact. energy: -0.295 local terms energy: -62.133376 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -18.703 flat angles C4'-P-C4' energy: -12.456 flat angles P-C4'-P energy: -11.876 tors. eta vs tors. theta energy: -1.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -397.177527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.177527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.177527 (E_RNA) where: Base-Base interactions energy: -269.934 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.000 local terms energy: -127.243482 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -16.583 tors. eta vs tors. theta energy: -38.769 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: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -389.923005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923005 (E_RNA) where: Base-Base interactions energy: -270.320 where: short stacking energy: -122.099 Base-Backbone interact. energy: -0.000 local terms energy: -119.602614 where: bonds (distance) C4'-P energy: -25.113 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -383.582709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.582709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.582709 (E_RNA) where: Base-Base interactions energy: -264.066 where: short stacking energy: -113.229 Base-Backbone interact. energy: -0.286 local terms energy: -119.231230 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -26.808 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -37.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -364.213381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.213381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.213381 (E_RNA) where: Base-Base interactions energy: -247.415 where: short stacking energy: -108.834 Base-Backbone interact. energy: -0.344 local terms energy: -116.454192 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -15.933 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: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -360.172503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.172503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.172503 (E_RNA) where: Base-Base interactions energy: -243.873 where: short stacking energy: -107.951 Base-Backbone interact. energy: -0.615 local terms energy: -115.684836 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -15.151 flat angles C4'-P-C4' energy: -21.100 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -354.798441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.798441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.798441 (E_RNA) where: Base-Base interactions energy: -231.939 where: short stacking energy: -106.997 Base-Backbone interact. energy: 0.330 local terms energy: -123.189749 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -34.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -305.178160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.178160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.178160 (E_RNA) where: Base-Base interactions energy: -209.496 where: short stacking energy: -77.641 Base-Backbone interact. energy: -0.260 local terms energy: -95.422576 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -18.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -122.972320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.972320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.972320 (E_RNA) where: Base-Base interactions energy: -44.773 where: short stacking energy: -44.385 Base-Backbone interact. energy: -0.293 local terms energy: -77.906434 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -128.178746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.178746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.178746 (E_RNA) where: Base-Base interactions energy: -41.651 where: short stacking energy: -43.123 Base-Backbone interact. energy: -0.211 local terms energy: -86.316746 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -18.024 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -13.084 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: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -111.937148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.937148 (E_RNA) where: Base-Base interactions energy: -42.038 where: short stacking energy: -41.540 Base-Backbone interact. energy: -0.374 local terms energy: -69.524583 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -16.574 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: 0.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -383.701307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.701307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.701307 (E_RNA) where: Base-Base interactions energy: -263.009 where: short stacking energy: -120.894 Base-Backbone interact. energy: -0.877 local terms energy: -119.815548 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.505 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -16.747 tors. eta vs tors. theta energy: -34.482 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: 2, replica: 8 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -387.219312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.219312 (E_RNA) where: Base-Base interactions energy: -273.409 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.002 local terms energy: -113.807888 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -377.577813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.577813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.577813 (E_RNA) where: Base-Base interactions energy: -248.205 where: short stacking energy: -112.897 Base-Backbone interact. energy: -0.080 local terms energy: -129.292958 where: bonds (distance) C4'-P energy: -21.469 bonds (distance) P-C4' energy: -23.143 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -37.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -374.420356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420356 (E_RNA) where: Base-Base interactions energy: -255.382 where: short stacking energy: -114.044 Base-Backbone interact. energy: 0.141 local terms energy: -119.179672 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.326 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: 5, replica: 10 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -350.427906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.427906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.427906 (E_RNA) where: Base-Base interactions energy: -234.451 where: short stacking energy: -104.089 Base-Backbone interact. energy: -2.470 local terms energy: -113.506577 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.705 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -348.979840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.979840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.979840 (E_RNA) where: Base-Base interactions energy: -236.406 where: short stacking energy: -108.262 Base-Backbone interact. energy: -0.072 local terms energy: -112.501562 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -17.087 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.851 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: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -319.794305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.794305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.794305 (E_RNA) where: Base-Base interactions energy: -208.835 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.110 local terms energy: -110.849815 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -25.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -133.421875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.421875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.421875 (E_RNA) where: Base-Base interactions energy: -64.000 where: short stacking energy: -46.011 Base-Backbone interact. energy: -0.089 local terms energy: -69.333075 where: bonds (distance) C4'-P energy: -15.281 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -2.455 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: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -109.540531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.540531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.540531 (E_RNA) where: Base-Base interactions energy: -42.402 where: short stacking energy: -33.774 Base-Backbone interact. energy: 0.235 local terms energy: -67.373689 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -15.155 flat angles P-C4'-P energy: -6.650 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: 10, replica: 3 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -131.172999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.172999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.172999 (E_RNA) where: Base-Base interactions energy: -50.859 where: short stacking energy: -48.741 Base-Backbone interact. energy: -0.238 local terms energy: -80.076309 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -1.331 tors. eta vs tors. theta energy: -9.249 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: 1 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -394.553460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.553460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.553460 (E_RNA) where: Base-Base interactions energy: -268.607 where: short stacking energy: -126.601 Base-Backbone interact. energy: 0.347 local terms energy: -126.293859 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -36.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -385.921007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.921007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.921007 (E_RNA) where: Base-Base interactions energy: -258.097 where: short stacking energy: -110.715 Base-Backbone interact. energy: -0.005 local terms energy: -127.819217 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -377.058593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.058593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.058593 (E_RNA) where: Base-Base interactions energy: -255.678 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.001 local terms energy: -121.379575 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -17.957 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -373.841743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.841743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.841743 (E_RNA) where: Base-Base interactions energy: -252.757 where: short stacking energy: -113.117 Base-Backbone interact. energy: -0.792 local terms energy: -120.292992 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -360.296741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.296741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.296741 (E_RNA) where: Base-Base interactions energy: -243.293 where: short stacking energy: -108.820 Base-Backbone interact. energy: -0.008 local terms energy: -116.995293 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -23.802 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -330.087331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.087331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.087331 (E_RNA) where: Base-Base interactions energy: -225.352 where: short stacking energy: -90.089 Base-Backbone interact. energy: -0.087 local terms energy: -104.648633 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -24.765 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -26.332 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: 7, replica: 6 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -301.786847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.786847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.786847 (E_RNA) where: Base-Base interactions energy: -203.188 where: short stacking energy: -93.074 Base-Backbone interact. energy: -0.088 local terms energy: -98.510838 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -18.527 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -26.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -113.624275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.624275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.624275 (E_RNA) where: Base-Base interactions energy: -31.603 where: short stacking energy: -20.179 Base-Backbone interact. energy: -0.966 local terms energy: -81.054743 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: 1.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -112.138633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.138633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.138633 (E_RNA) where: Base-Base interactions energy: -45.059 where: short stacking energy: -22.335 Base-Backbone interact. energy: 2.195 local terms energy: -69.275303 where: bonds (distance) C4'-P energy: -17.114 bonds (distance) P-C4' energy: -22.866 flat angles C4'-P-C4' energy: -20.359 flat angles P-C4'-P energy: -9.342 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -101.534171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.534171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.534171 (E_RNA) where: Base-Base interactions energy: -38.800 where: short stacking energy: -38.800 Base-Backbone interact. energy: -0.307 local terms energy: -62.426314 where: bonds (distance) C4'-P energy: -16.104 bonds (distance) P-C4' energy: -18.126 flat angles C4'-P-C4' energy: -13.106 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: -1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -395.384391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.384391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.384391 (E_RNA) where: Base-Base interactions energy: -270.737 where: short stacking energy: -123.855 Base-Backbone interact. energy: -0.003 local terms energy: -124.644637 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -14.009 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -384.079056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.079056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.079056 (E_RNA) where: Base-Base interactions energy: -259.051 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.290 local terms energy: -124.738258 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -23.768 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -388.399513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.399513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.399513 (E_RNA) where: Base-Base interactions energy: -269.882 where: short stacking energy: -117.966 Base-Backbone interact. energy: 0.342 local terms energy: -118.858696 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -26.339 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -362.802043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.802043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.802043 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -109.089 Base-Backbone interact. energy: -0.359 local terms energy: -112.316563 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -18.313 tors. eta vs tors. theta energy: -28.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -357.750810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.750810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.750810 (E_RNA) where: Base-Base interactions energy: -243.792 where: short stacking energy: -109.840 Base-Backbone interact. energy: 0.701 local terms energy: -114.659928 where: bonds (distance) C4'-P energy: -17.971 bonds (distance) P-C4' energy: -20.976 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -17.142 tors. eta vs tors. theta energy: -33.346 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: 5 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -320.180508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.180508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.180508 (E_RNA) where: Base-Base interactions energy: -213.880 where: short stacking energy: -85.211 Base-Backbone interact. energy: -0.600 local terms energy: -105.699914 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -11.679 tors. eta vs tors. theta energy: -31.877 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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -305.033001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.033001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.033001 (E_RNA) where: Base-Base interactions energy: -201.234 where: short stacking energy: -86.916 Base-Backbone interact. energy: -0.795 local terms energy: -103.003870 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -21.161 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -20.445 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: 8, replica: 4 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -120.619363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.619363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.619363 (E_RNA) where: Base-Base interactions energy: -46.538 where: short stacking energy: -27.776 Base-Backbone interact. energy: -0.137 local terms energy: -73.945247 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -19.748 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: 0.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -113.393945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.393945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.393945 (E_RNA) where: Base-Base interactions energy: -49.109 where: short stacking energy: -31.921 Base-Backbone interact. energy: -0.700 local terms energy: -63.584779 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -11.943 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: 1.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -111.418380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.418380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.418380 (E_RNA) where: Base-Base interactions energy: -43.893 where: short stacking energy: -31.100 Base-Backbone interact. energy: -0.228 local terms energy: -67.296592 where: bonds (distance) C4'-P energy: -14.855 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -16.195 flat angles P-C4'-P energy: -10.198 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: 469 Temperature: 0.900000 Total energy: -391.944235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.944235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.944235 (E_RNA) where: Base-Base interactions energy: -273.596 where: short stacking energy: -124.452 Base-Backbone interact. energy: -0.348 local terms energy: -118.000547 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -390.281308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.281308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.281308 (E_RNA) where: Base-Base interactions energy: -267.956 where: short stacking energy: -119.495 Base-Backbone interact. energy: -0.002 local terms energy: -122.323126 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -34.608 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: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -369.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.393088 (E_RNA) where: Base-Base interactions energy: -248.152 where: short stacking energy: -108.107 Base-Backbone interact. energy: -0.629 local terms energy: -120.611975 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -23.367 flat angles C4'-P-C4' energy: -21.290 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -375.227935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.227935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.227935 (E_RNA) where: Base-Base interactions energy: -259.475 where: short stacking energy: -115.611 Base-Backbone interact. energy: -0.680 local terms energy: -115.072952 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -28.451 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -355.285078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.285078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.285078 (E_RNA) where: Base-Base interactions energy: -242.279 where: short stacking energy: -112.854 Base-Backbone interact. energy: -0.635 local terms energy: -112.371601 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -312.159939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.159939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.159939 (E_RNA) where: Base-Base interactions energy: -200.278 where: short stacking energy: -96.225 Base-Backbone interact. energy: -0.105 local terms energy: -111.777347 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -17.573 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -30.957 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -294.688629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.688629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.688629 (E_RNA) where: Base-Base interactions energy: -203.558 where: short stacking energy: -90.218 Base-Backbone interact. energy: 3.300 local terms energy: -94.431023 where: bonds (distance) C4'-P energy: -16.450 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.469 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: -20.340 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: 3 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -114.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.614263 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -44.495 Base-Backbone interact. energy: 0.468 local terms energy: -67.530055 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -5.373 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: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -126.408737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.408737 (E_RNA) where: Base-Base interactions energy: -64.404 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.136 local terms energy: -61.868314 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -11.691 flat angles P-C4'-P energy: -9.877 tors. eta vs tors. theta energy: -8.335 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: 9 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -111.255364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.255364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.255364 (E_RNA) where: Base-Base interactions energy: -52.339 where: short stacking energy: -28.955 Base-Backbone interact. energy: -0.205 local terms energy: -58.711050 where: bonds (distance) C4'-P energy: -12.455 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -9.381 tors. eta vs tors. theta energy: 4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -397.850310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.850310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.850310 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -127.653 Base-Backbone interact. energy: -0.767 local terms energy: -126.434285 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.232 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: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -394.877606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.877606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.877606 (E_RNA) where: Base-Base interactions energy: -270.910 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.004 local terms energy: -123.963592 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -16.558 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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -381.239096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.239096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.239096 (E_RNA) where: Base-Base interactions energy: -260.795 where: short stacking energy: -117.127 Base-Backbone interact. energy: 0.252 local terms energy: -120.696151 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -35.255 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: 470 Temperature: 1.050000 Total energy: -379.517484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.517484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.517484 (E_RNA) where: Base-Base interactions energy: -263.480 where: short stacking energy: -115.116 Base-Backbone interact. energy: -0.353 local terms energy: -115.683947 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -16.714 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -36.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -352.712928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.712928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.712928 (E_RNA) where: Base-Base interactions energy: -237.386 where: short stacking energy: -105.141 Base-Backbone interact. energy: -0.004 local terms energy: -115.323546 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.735 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: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -307.656225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.656225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.656225 (E_RNA) where: Base-Base interactions energy: -199.918 where: short stacking energy: -88.476 Base-Backbone interact. energy: -0.360 local terms energy: -107.378428 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -18.881 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -29.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -297.596592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.596592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.596592 (E_RNA) where: Base-Base interactions energy: -197.839 where: short stacking energy: -93.234 Base-Backbone interact. energy: -0.795 local terms energy: -98.962982 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -21.390 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -117.566187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.566187 (E_RNA) where: Base-Base interactions energy: -48.235 where: short stacking energy: -47.804 Base-Backbone interact. energy: -0.289 local terms energy: -69.041841 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -17.174 flat angles C4'-P-C4' energy: -16.702 flat angles P-C4'-P energy: -10.030 tors. eta vs tors. theta energy: -6.269 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: 4 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -121.740995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.740995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.740995 (E_RNA) where: Base-Base interactions energy: -63.670 where: short stacking energy: -23.975 Base-Backbone interact. energy: -0.532 local terms energy: -57.539817 where: bonds (distance) C4'-P energy: -12.567 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -13.408 flat angles P-C4'-P energy: -10.503 tors. eta vs tors. theta energy: 4.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -107.979785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.979785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.979785 (E_RNA) where: Base-Base interactions energy: -40.071 where: short stacking energy: -25.508 Base-Backbone interact. energy: -2.400 local terms energy: -65.509091 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -5.688 tors. eta vs tors. theta energy: -0.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -396.568795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.568795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.568795 (E_RNA) where: Base-Base interactions energy: -264.273 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.280 local terms energy: -132.015241 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -24.929 tors. eta vs tors. theta energy: -36.353 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: 2 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -391.683630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683630 (E_RNA) where: Base-Base interactions energy: -273.397 where: short stacking energy: -124.048 Base-Backbone interact. energy: -0.023 local terms energy: -118.264162 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -15.163 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: 3, replica: 7 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -382.926222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.926222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.926222 (E_RNA) where: Base-Base interactions energy: -257.570 where: short stacking energy: -112.705 Base-Backbone interact. energy: -0.454 local terms energy: -124.902041 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -18.027 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: 4, replica: 10 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -365.066468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.066468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.066468 (E_RNA) where: Base-Base interactions energy: -243.431 where: short stacking energy: -105.142 Base-Backbone interact. energy: -0.003 local terms energy: -121.632520 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -20.733 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: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -382.480920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.480920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.480920 (E_RNA) where: Base-Base interactions energy: -260.721 where: short stacking energy: -118.400 Base-Backbone interact. energy: 0.069 local terms energy: -121.829169 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -13.757 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: 6, replica: 5 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -318.471782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.471782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.471782 (E_RNA) where: Base-Base interactions energy: -217.649 where: short stacking energy: -84.830 Base-Backbone interact. energy: -0.109 local terms energy: -100.712926 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -16.869 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -21.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -304.892549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.892549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.892549 (E_RNA) where: Base-Base interactions energy: -206.648 where: short stacking energy: -96.335 Base-Backbone interact. energy: -0.069 local terms energy: -98.175323 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.479 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: 4 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -135.774255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.774255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.774255 (E_RNA) where: Base-Base interactions energy: -54.712 where: short stacking energy: -42.688 Base-Backbone interact. energy: -0.079 local terms energy: -80.983485 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -16.599 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -11.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -115.331666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.331666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.331666 (E_RNA) where: Base-Base interactions energy: -46.240 where: short stacking energy: -33.069 Base-Backbone interact. energy: 3.186 local terms energy: -72.278375 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -13.713 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: -9.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -112.370430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.370430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.370430 (E_RNA) where: Base-Base interactions energy: -48.262 where: short stacking energy: -39.163 Base-Backbone interact. energy: 0.546 local terms energy: -64.654770 where: bonds (distance) C4'-P energy: -16.860 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -5.923 tors. eta vs tors. theta energy: -2.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -396.366203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.366203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.366203 (E_RNA) where: Base-Base interactions energy: -272.509 where: short stacking energy: -128.286 Base-Backbone interact. energy: -0.008 local terms energy: -123.849742 where: bonds (distance) C4'-P energy: -24.001 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.168 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: 2 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -392.079100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.079100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.079100 (E_RNA) where: Base-Base interactions energy: -267.766 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.171 local terms energy: -124.141661 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -32.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -383.571937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.571937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.571937 (E_RNA) where: Base-Base interactions energy: -266.339 where: short stacking energy: -112.823 Base-Backbone interact. energy: -0.305 local terms energy: -116.927698 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -11.375 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -369.959461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.959461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.959461 (E_RNA) where: Base-Base interactions energy: -253.703 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.013 local terms energy: -116.242892 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -15.995 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: 5, replica: 5 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -322.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.759073 (E_RNA) where: Base-Base interactions energy: -221.305 where: short stacking energy: -85.204 Base-Backbone interact. energy: -0.139 local terms energy: -101.314763 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -22.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -342.055193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.055193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.055193 (E_RNA) where: Base-Base interactions energy: -243.049 where: short stacking energy: -102.183 Base-Backbone interact. energy: -0.477 local terms energy: -98.528908 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -19.942 flat angles C4'-P-C4' energy: -16.176 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -28.113 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: 6 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -307.413638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.413638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.413638 (E_RNA) where: Base-Base interactions energy: -208.993 where: short stacking energy: -94.975 Base-Backbone interact. energy: -0.091 local terms energy: -98.329059 where: bonds (distance) C4'-P energy: -16.141 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -10.687 tors. eta vs tors. theta energy: -29.734 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: 8, replica: 4 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -114.440368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.440368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.440368 (E_RNA) where: Base-Base interactions energy: -42.053 where: short stacking energy: -40.939 Base-Backbone interact. energy: -0.262 local terms energy: -72.125545 where: bonds (distance) C4'-P energy: -17.253 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -19.296 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: 3.756 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: 3 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -119.949341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.949341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.949341 (E_RNA) where: Base-Base interactions energy: -40.834 where: short stacking energy: -41.271 Base-Backbone interact. energy: 0.190 local terms energy: -79.304463 where: bonds (distance) C4'-P energy: -20.955 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -19.942 flat angles P-C4'-P energy: -14.768 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: 9 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -112.172122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.172122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.172122 (E_RNA) where: Base-Base interactions energy: -33.050 where: short stacking energy: -29.983 Base-Backbone interact. energy: -0.517 local terms energy: -78.605642 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -1.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -389.404976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404976 (E_RNA) where: Base-Base interactions energy: -264.003 where: short stacking energy: -121.501 Base-Backbone interact. energy: -1.229 local terms energy: -124.173101 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -37.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -388.866596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.866596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.866596 (E_RNA) where: Base-Base interactions energy: -265.330 where: short stacking energy: -124.219 Base-Backbone interact. energy: 0.065 local terms energy: -123.601336 where: bonds (distance) C4'-P energy: -22.234 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -37.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -375.911557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911557 (E_RNA) where: Base-Base interactions energy: -251.563 where: short stacking energy: -108.377 Base-Backbone interact. energy: -0.775 local terms energy: -123.572823 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -368.163012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.163012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.163012 (E_RNA) where: Base-Base interactions energy: -252.904 where: short stacking energy: -107.229 Base-Backbone interact. energy: -0.101 local terms energy: -115.157651 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -18.440 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: 5, replica: 5 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -331.217811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.217811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.217811 (E_RNA) where: Base-Base interactions energy: -223.307 where: short stacking energy: -100.728 Base-Backbone interact. energy: -0.442 local terms energy: -107.469106 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -31.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -299.613079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.613079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.613079 (E_RNA) where: Base-Base interactions energy: -198.246 where: short stacking energy: -93.705 Base-Backbone interact. energy: -0.590 local terms energy: -100.776721 where: bonds (distance) C4'-P energy: -11.071 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.691 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -31.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -337.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.377618 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -92.639 Base-Backbone interact. energy: -0.148 local terms energy: -111.088540 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -32.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -132.987186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.987186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.987186 (E_RNA) where: Base-Base interactions energy: -52.367 where: short stacking energy: -39.118 Base-Backbone interact. energy: -0.512 local terms energy: -80.108708 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -18.621 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: 0.850 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: 4 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -127.425491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.425491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.425491 (E_RNA) where: Base-Base interactions energy: -57.693 where: short stacking energy: -36.310 Base-Backbone interact. energy: -0.276 local terms energy: -69.456429 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -10.637 tors. eta vs tors. theta energy: -5.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -103.959767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.959767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.959767 (E_RNA) where: Base-Base interactions energy: -29.612 where: short stacking energy: -25.731 Base-Backbone interact. energy: -0.386 local terms energy: -73.961528 where: bonds (distance) C4'-P energy: -22.759 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -8.917 tors. eta vs tors. theta energy: 3.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -387.775851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.775851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.775851 (E_RNA) where: Base-Base interactions energy: -260.031 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.378 local terms energy: -127.366718 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -38.488 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: 7 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -392.609282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609282 (E_RNA) where: Base-Base interactions energy: -267.395 where: short stacking energy: -116.038 Base-Backbone interact. energy: -0.290 local terms energy: -124.924623 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -373.859937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.859937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.859937 (E_RNA) where: Base-Base interactions energy: -250.347 where: short stacking energy: -110.911 Base-Backbone interact. energy: -0.220 local terms energy: -123.292929 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -24.989 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: -35.766 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: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -362.481406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.481406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.481406 (E_RNA) where: Base-Base interactions energy: -241.687 where: short stacking energy: -104.886 Base-Backbone interact. energy: -0.935 local terms energy: -119.859292 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -20.114 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -36.670 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: 5 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -334.936442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.936442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.936442 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -85.650 Base-Backbone interact. energy: -0.099 local terms energy: -112.500276 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -24.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -305.812544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.812544 (E_RNA) where: Base-Base interactions energy: -197.087 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.210 local terms energy: -108.515553 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.597 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -16.954 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -318.336583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.336583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.336583 (E_RNA) where: Base-Base interactions energy: -212.785 where: short stacking energy: -90.627 Base-Backbone interact. energy: -0.406 local terms energy: -105.146336 where: bonds (distance) C4'-P energy: -17.683 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -27.091 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: 3 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -145.785965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.785965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.785965 (E_RNA) where: Base-Base interactions energy: -69.395 where: short stacking energy: -52.483 Base-Backbone interact. energy: -0.287 local terms energy: -76.104287 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -18.611 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -13.201 tors. eta vs tors. theta energy: -7.358 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: 9 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -110.719602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.719602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.719602 (E_RNA) where: Base-Base interactions energy: -42.758 where: short stacking energy: -36.676 Base-Backbone interact. energy: -0.488 local terms energy: -67.474286 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -20.179 flat angles P-C4'-P energy: -8.230 tors. eta vs tors. theta energy: 1.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -103.335021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.335021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.335021 (E_RNA) where: Base-Base interactions energy: -33.363 where: short stacking energy: -28.939 Base-Backbone interact. energy: -0.537 local terms energy: -69.434821 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -11.909 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -380.764719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.764719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.764719 (E_RNA) where: Base-Base interactions energy: -257.006 where: short stacking energy: -116.881 Base-Backbone interact. energy: -1.931 local terms energy: -121.827676 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -34.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -393.289690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.289690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.289690 (E_RNA) where: Base-Base interactions energy: -262.057 where: short stacking energy: -118.701 Base-Backbone interact. energy: -0.002 local terms energy: -131.230849 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.575 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -376.088073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.088073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.088073 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -116.278 Base-Backbone interact. energy: -0.506 local terms energy: -119.386777 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -13.423 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: 4, replica: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -366.371728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.371728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.371728 (E_RNA) where: Base-Base interactions energy: -249.668 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.048 local terms energy: -116.656499 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -324.834314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.834314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.834314 (E_RNA) where: Base-Base interactions energy: -221.809 where: short stacking energy: -93.697 Base-Backbone interact. energy: -0.762 local terms energy: -102.263143 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -309.580321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.580321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.580321 (E_RNA) where: Base-Base interactions energy: -206.425 where: short stacking energy: -79.909 Base-Backbone interact. energy: 0.972 local terms energy: -104.127430 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -22.599 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: 6 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -289.006567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.006567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.006567 (E_RNA) where: Base-Base interactions energy: -185.570 where: short stacking energy: -82.217 Base-Backbone interact. energy: -0.170 local terms energy: -103.266831 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -24.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -127.005642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.005642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.005642 (E_RNA) where: Base-Base interactions energy: -54.173 where: short stacking energy: -36.055 Base-Backbone interact. energy: 0.082 local terms energy: -72.914645 where: bonds (distance) C4'-P energy: -9.718 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -5.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -128.299607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.299607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.299607 (E_RNA) where: Base-Base interactions energy: -49.438 where: short stacking energy: -28.688 Base-Backbone interact. energy: -0.023 local terms energy: -78.839042 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -10.553 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: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -101.129216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.129216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.129216 (E_RNA) where: Base-Base interactions energy: -27.169 where: short stacking energy: -17.534 Base-Backbone interact. energy: 0.385 local terms energy: -74.345707 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -19.286 flat angles P-C4'-P energy: -7.312 tors. eta vs tors. theta energy: -2.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -396.141447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.141447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.141447 (E_RNA) where: Base-Base interactions energy: -264.874 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.402 local terms energy: -130.865654 where: bonds (distance) C4'-P energy: -19.176 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -21.615 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: 2, replica: 1 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -381.261766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.261766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.261766 (E_RNA) where: Base-Base interactions energy: -260.448 where: short stacking energy: -114.125 Base-Backbone interact. energy: 0.795 local terms energy: -121.608711 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -33.162 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -377.759234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.759234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.759234 (E_RNA) where: Base-Base interactions energy: -253.591 where: short stacking energy: -109.878 Base-Backbone interact. energy: -0.410 local terms energy: -123.757671 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -22.250 flat angles C4'-P-C4' energy: -24.628 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -375.650532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.650532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.650532 (E_RNA) where: Base-Base interactions energy: -251.206 where: short stacking energy: -111.784 Base-Backbone interact. energy: -0.588 local terms energy: -123.856531 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -338.544100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.544100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.544100 (E_RNA) where: Base-Base interactions energy: -228.902 where: short stacking energy: -95.022 Base-Backbone interact. energy: -0.023 local terms energy: -109.619809 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -23.251 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.703 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: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -343.983718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.983718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.983718 (E_RNA) where: Base-Base interactions energy: -234.333 where: short stacking energy: -101.725 Base-Backbone interact. energy: -0.290 local terms energy: -109.361292 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -17.064 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: 7, replica: 6 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -291.748256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.748256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.748256 (E_RNA) where: Base-Base interactions energy: -194.459 where: short stacking energy: -81.089 Base-Backbone interact. energy: -0.464 local terms energy: -96.825410 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -17.571 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -20.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -128.291111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.291111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.291111 (E_RNA) where: Base-Base interactions energy: -52.205 where: short stacking energy: -47.623 Base-Backbone interact. energy: -0.212 local terms energy: -75.873749 where: bonds (distance) C4'-P energy: -12.524 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -9.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -121.905657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.905657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.905657 (E_RNA) where: Base-Base interactions energy: -40.969 where: short stacking energy: -36.350 Base-Backbone interact. energy: -0.118 local terms energy: -80.818484 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -100.764338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.764338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.764338 (E_RNA) where: Base-Base interactions energy: -32.424 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.530 local terms energy: -67.810831 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -11.664 tors. eta vs tors. theta energy: -3.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -396.417912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.417912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.417912 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -123.318 Base-Backbone interact. energy: 0.193 local terms energy: -129.761197 where: bonds (distance) C4'-P energy: -23.956 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -390.243137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.243137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.243137 (E_RNA) where: Base-Base interactions energy: -264.588 where: short stacking energy: -121.548 Base-Backbone interact. energy: -0.001 local terms energy: -125.654202 where: bonds (distance) C4'-P energy: -17.136 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -36.911 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: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -376.070472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.070472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.070472 (E_RNA) where: Base-Base interactions energy: -248.207 where: short stacking energy: -118.059 Base-Backbone interact. energy: -0.025 local terms energy: -127.839010 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -35.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -369.464714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.464714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.464714 (E_RNA) where: Base-Base interactions energy: -252.933 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.008 local terms energy: -116.524289 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -32.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -317.298835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.298835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.298835 (E_RNA) where: Base-Base interactions energy: -218.820 where: short stacking energy: -90.254 Base-Backbone interact. energy: -0.783 local terms energy: -97.695872 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -18.428 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -26.588 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: 8 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -367.906906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.906906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.906906 (E_RNA) where: Base-Base interactions energy: -254.441 where: short stacking energy: -113.926 Base-Backbone interact. energy: -1.541 local terms energy: -111.924855 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -16.650 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -16.264 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: 7, replica: 6 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -297.460322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.460322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.460322 (E_RNA) where: Base-Base interactions energy: -197.176 where: short stacking energy: -92.065 Base-Backbone interact. energy: -0.536 local terms energy: -99.747448 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -18.850 tors. eta vs tors. theta energy: -24.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -125.906065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.906065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.906065 (E_RNA) where: Base-Base interactions energy: -54.929 where: short stacking energy: -39.956 Base-Backbone interact. energy: -0.304 local terms energy: -70.673005 where: bonds (distance) C4'-P energy: -14.709 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -3.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -119.416067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.416067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.416067 (E_RNA) where: Base-Base interactions energy: -42.884 where: short stacking energy: -42.884 Base-Backbone interact. energy: -0.574 local terms energy: -75.957831 where: bonds (distance) C4'-P energy: -13.048 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: -6.700 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: 3 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -111.262981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.262981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.262981 (E_RNA) where: Base-Base interactions energy: -46.879 where: short stacking energy: -28.053 Base-Backbone interact. energy: -0.565 local terms energy: -63.819505 where: bonds (distance) C4'-P energy: -16.704 bonds (distance) P-C4' energy: -13.323 flat angles C4'-P-C4' energy: -24.695 flat angles P-C4'-P energy: -11.264 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: 10 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -400.165148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.165148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.165148 (E_RNA) where: Base-Base interactions energy: -279.074 where: short stacking energy: -123.686 Base-Backbone interact. energy: -0.607 local terms energy: -120.483964 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -16.572 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -39.743 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: 2, replica: 2 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -387.862263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.862263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.862263 (E_RNA) where: Base-Base interactions energy: -262.953 where: short stacking energy: -120.750 Base-Backbone interact. energy: -0.062 local terms energy: -124.847416 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -378.538680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.538680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.538680 (E_RNA) where: Base-Base interactions energy: -261.444 where: short stacking energy: -122.882 Base-Backbone interact. energy: -0.340 local terms energy: -116.754206 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -16.344 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: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -369.806393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.806393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.806393 (E_RNA) where: Base-Base interactions energy: -253.524 where: short stacking energy: -109.265 Base-Backbone interact. energy: -0.299 local terms energy: -115.983515 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.314 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -376.613367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.613367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.613367 (E_RNA) where: Base-Base interactions energy: -254.981 where: short stacking energy: -119.850 Base-Backbone interact. energy: 1.167 local terms energy: -122.798976 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -311.974845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.974845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.974845 (E_RNA) where: Base-Base interactions energy: -222.896 where: short stacking energy: -88.962 Base-Backbone interact. energy: -0.057 local terms energy: -89.022272 where: bonds (distance) C4'-P energy: -15.107 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -7.437 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -301.291002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.291002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.291002 (E_RNA) where: Base-Base interactions energy: -201.130 where: short stacking energy: -92.366 Base-Backbone interact. energy: -0.235 local terms energy: -99.925615 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -15.985 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -26.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -198.271009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.271009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.271009 (E_RNA) where: Base-Base interactions energy: -125.305 where: short stacking energy: -54.813 Base-Backbone interact. energy: -0.419 local terms energy: -72.547385 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -12.295 tors. eta vs tors. theta energy: -9.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -109.184620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.184620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.184620 (E_RNA) where: Base-Base interactions energy: -41.988 where: short stacking energy: -33.652 Base-Backbone interact. energy: 2.751 local terms energy: -69.948207 where: bonds (distance) C4'-P energy: -18.381 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -21.080 flat angles P-C4'-P energy: -10.490 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: 10, replica: 9 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -101.741231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.741231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.741231 (E_RNA) where: Base-Base interactions energy: -42.204 where: short stacking energy: -33.217 Base-Backbone interact. energy: 1.415 local terms energy: -60.952686 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -18.172 flat angles C4'-P-C4' energy: -18.081 flat angles P-C4'-P energy: -7.074 tors. eta vs tors. theta energy: -0.523 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: 10 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -396.532666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.532666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.532666 (E_RNA) where: Base-Base interactions energy: -264.819 where: short stacking energy: -116.444 Base-Backbone interact. energy: -0.642 local terms energy: -131.071500 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -372.099351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.099351 (E_RNA) where: Base-Base interactions energy: -253.121 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.003 local terms energy: -118.975235 where: bonds (distance) C4'-P energy: -20.389 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -33.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -383.221858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.221858 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.001 local terms energy: -116.042356 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -371.458160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.458160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.458160 (E_RNA) where: Base-Base interactions energy: -254.147 where: short stacking energy: -118.095 Base-Backbone interact. energy: -1.165 local terms energy: -116.146192 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -12.981 tors. eta vs tors. theta energy: -33.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -361.289098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.289098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.289098 (E_RNA) where: Base-Base interactions energy: -245.520 where: short stacking energy: -105.843 Base-Backbone interact. energy: -0.005 local terms energy: -115.763993 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -11.413 tors. eta vs tors. theta energy: -37.588 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: 479 Temperature: 1.150000 Total energy: -287.719588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.719588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.719588 (E_RNA) where: Base-Base interactions energy: -194.444 where: short stacking energy: -70.353 Base-Backbone interact. energy: -0.900 local terms energy: -92.375631 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -17.734 flat angles P-C4'-P energy: -11.451 tors. eta vs tors. theta energy: -17.554 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: 6 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -302.210545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.210545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.210545 (E_RNA) where: Base-Base interactions energy: -202.447 where: short stacking energy: -91.108 Base-Backbone interact. energy: -0.272 local terms energy: -99.492069 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -19.245 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -22.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -237.419878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.419878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.419878 (E_RNA) where: Base-Base interactions energy: -163.460 where: short stacking energy: -59.674 Base-Backbone interact. energy: -0.169 local terms energy: -73.790624 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -18.263 flat angles C4'-P-C4' energy: -10.349 flat angles P-C4'-P energy: -16.389 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: 9, replica: 3 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -115.385254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.385254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.385254 (E_RNA) where: Base-Base interactions energy: -45.596 where: short stacking energy: -34.807 Base-Backbone interact. energy: -0.249 local terms energy: -69.540290 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -14.438 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -2.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -106.484517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.484517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484517 (E_RNA) where: Base-Base interactions energy: -47.225 where: short stacking energy: -38.036 Base-Backbone interact. energy: -0.375 local terms energy: -58.885083 where: bonds (distance) C4'-P energy: -13.561 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -18.246 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: 0.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -392.968263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.968263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.968263 (E_RNA) where: Base-Base interactions energy: -263.119 where: short stacking energy: -116.799 Base-Backbone interact. energy: -0.445 local terms energy: -129.404292 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -37.678 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: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -377.918788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.918788 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -120.512 Base-Backbone interact. energy: -0.896 local terms energy: -125.213438 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -383.740100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.740100 (E_RNA) where: Base-Base interactions energy: -262.476 where: short stacking energy: -120.936 Base-Backbone interact. energy: -0.002 local terms energy: -121.261777 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -13.240 tors. eta vs tors. theta energy: -37.984 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: 1 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -372.019117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.019117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.019117 (E_RNA) where: Base-Base interactions energy: -251.649 where: short stacking energy: -118.967 Base-Backbone interact. energy: -0.304 local terms energy: -120.065597 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -22.966 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -37.402 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -347.609367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.609367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.609367 (E_RNA) where: Base-Base interactions energy: -244.974 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.503 local terms energy: -102.132202 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -22.026 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -28.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -287.934488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.934488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.934488 (E_RNA) where: Base-Base interactions energy: -193.773 where: short stacking energy: -79.245 Base-Backbone interact. energy: -0.200 local terms energy: -93.961677 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -16.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -316.506991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.506991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.506991 (E_RNA) where: Base-Base interactions energy: -207.636 where: short stacking energy: -89.811 Base-Backbone interact. energy: 0.279 local terms energy: -109.150320 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -18.340 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -266.444093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.444093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.444093 (E_RNA) where: Base-Base interactions energy: -172.701 where: short stacking energy: -70.072 Base-Backbone interact. energy: -0.417 local terms energy: -93.326333 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: -18.127 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: 9 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -122.960869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.960869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.960869 (E_RNA) where: Base-Base interactions energy: -45.400 where: short stacking energy: -45.400 Base-Backbone interact. energy: 0.785 local terms energy: -78.345744 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -19.070 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -11.056 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: 3 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -106.072099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.072099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.072099 (E_RNA) where: Base-Base interactions energy: -39.540 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.393 local terms energy: -66.139095 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -20.701 flat angles C4'-P-C4' energy: -12.354 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -389.964114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.964114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964114 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -118.996 Base-Backbone interact. energy: -0.576 local terms energy: -125.839190 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -21.159 flat angles P-C4'-P energy: -20.113 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: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -392.175905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.175905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.175905 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -121.300 Base-Backbone interact. energy: -0.061 local terms energy: -125.716337 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -35.243 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: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -379.367971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.367971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.367971 (E_RNA) where: Base-Base interactions energy: -258.854 where: short stacking energy: -114.793 Base-Backbone interact. energy: 0.280 local terms energy: -120.794372 where: bonds (distance) C4'-P energy: -18.216 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -35.973 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: 8 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -367.405120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.405120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.405120 (E_RNA) where: Base-Base interactions energy: -242.243 where: short stacking energy: -107.920 Base-Backbone interact. energy: -0.047 local terms energy: -125.115418 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.465 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -33.377 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: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -371.158882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.158882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.158882 (E_RNA) where: Base-Base interactions energy: -254.220 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.001 local terms energy: -116.937659 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -304.609491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609491 (E_RNA) where: Base-Base interactions energy: -209.394 where: short stacking energy: -96.981 Base-Backbone interact. energy: -0.879 local terms energy: -94.337086 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -10.010 tors. eta vs tors. theta energy: -25.119 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: 5 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -286.329798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.329798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.329798 (E_RNA) where: Base-Base interactions energy: -189.004 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.236 local terms energy: -97.089818 where: bonds (distance) C4'-P energy: -11.454 bonds (distance) P-C4' energy: -18.277 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -28.629 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: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -273.258856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.258856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.258856 (E_RNA) where: Base-Base interactions energy: -182.736 where: short stacking energy: -81.558 Base-Backbone interact. energy: -0.188 local terms energy: -90.335131 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -10.217 tors. eta vs tors. theta energy: -16.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -114.203275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.203275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.203275 (E_RNA) where: Base-Base interactions energy: -39.707 where: short stacking energy: -36.900 Base-Backbone interact. energy: -0.233 local terms energy: -74.263028 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: 3.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -103.264276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.264276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.264276 (E_RNA) where: Base-Base interactions energy: -38.438 where: short stacking energy: -29.168 Base-Backbone interact. energy: 0.066 local terms energy: -64.892350 where: bonds (distance) C4'-P energy: -8.527 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -15.988 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -397.281729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.281729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.281729 (E_RNA) where: Base-Base interactions energy: -280.418 where: short stacking energy: -125.607 Base-Backbone interact. energy: -0.420 local terms energy: -116.443072 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -13.027 tors. eta vs tors. theta energy: -36.190 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: 10 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -392.103027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.103027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.103027 (E_RNA) where: Base-Base interactions energy: -265.010 where: short stacking energy: -122.505 Base-Backbone interact. energy: -0.161 local terms energy: -126.932523 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -27.266 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -35.543 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: 482 Temperature: 1.000000 Total energy: -372.519786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.519786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.519786 (E_RNA) where: Base-Base interactions energy: -255.732 where: short stacking energy: -108.348 Base-Backbone interact. energy: -0.000 local terms energy: -116.787103 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -22.555 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -14.079 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: 8 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -374.909552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.909552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.909552 (E_RNA) where: Base-Base interactions energy: -252.589 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.006 local terms energy: -122.314528 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.989 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: 5, replica: 1 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -365.620073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.620073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.620073 (E_RNA) where: Base-Base interactions energy: -250.552 where: short stacking energy: -114.898 Base-Backbone interact. energy: -0.131 local terms energy: -114.937922 where: bonds (distance) C4'-P energy: -12.063 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -25.690 flat angles P-C4'-P energy: -18.513 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -306.326018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.326018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.326018 (E_RNA) where: Base-Base interactions energy: -199.929 where: short stacking energy: -83.990 Base-Backbone interact. energy: -0.234 local terms energy: -106.162491 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -20.853 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -270.654977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.654977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.654977 (E_RNA) where: Base-Base interactions energy: -182.086 where: short stacking energy: -74.749 Base-Backbone interact. energy: -0.496 local terms energy: -88.072587 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -15.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -309.222895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.222895 (E_RNA) where: Base-Base interactions energy: -212.445 where: short stacking energy: -80.728 Base-Backbone interact. energy: -1.716 local terms energy: -95.061416 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -16.948 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -16.121 tors. eta vs tors. theta energy: -21.249 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -118.519610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.519610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.519610 (E_RNA) where: Base-Base interactions energy: -41.407 where: short stacking energy: -36.681 Base-Backbone interact. energy: -0.153 local terms energy: -76.959874 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -9.500 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -109.470531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.470531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.470531 (E_RNA) where: Base-Base interactions energy: -44.348 where: short stacking energy: -40.140 Base-Backbone interact. energy: -0.059 local terms energy: -65.063243 where: bonds (distance) C4'-P energy: -13.297 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -13.314 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -383.902472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.902472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.902472 (E_RNA) where: Base-Base interactions energy: -253.757 where: short stacking energy: -118.372 Base-Backbone interact. energy: -1.173 local terms energy: -128.972637 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -17.536 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: 2, replica: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -388.652435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.652435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.652435 (E_RNA) where: Base-Base interactions energy: -260.678 where: short stacking energy: -113.842 Base-Backbone interact. energy: -0.041 local terms energy: -127.933959 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -19.828 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -37.744 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -375.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.696664 (E_RNA) where: Base-Base interactions energy: -259.324 where: short stacking energy: -118.152 Base-Backbone interact. energy: -0.581 local terms energy: -115.790734 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -31.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -369.596162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.596162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.596162 (E_RNA) where: Base-Base interactions energy: -253.751 where: short stacking energy: -109.606 Base-Backbone interact. energy: -0.327 local terms energy: -115.518487 where: bonds (distance) C4'-P energy: -20.846 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -364.367964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.367964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.367964 (E_RNA) where: Base-Base interactions energy: -253.977 where: short stacking energy: -120.741 Base-Backbone interact. energy: -0.032 local terms energy: -110.358771 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -16.902 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -36.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -341.579391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.579391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.579391 (E_RNA) where: Base-Base interactions energy: -225.230 where: short stacking energy: -102.502 Base-Backbone interact. energy: -0.004 local terms energy: -116.346112 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -284.280334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.280334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.280334 (E_RNA) where: Base-Base interactions energy: -192.230 where: short stacking energy: -78.260 Base-Backbone interact. energy: -0.017 local terms energy: -92.032991 where: bonds (distance) C4'-P energy: -21.584 bonds (distance) P-C4' energy: -13.500 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -10.199 tors. eta vs tors. theta energy: -21.784 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: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -302.908624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.908624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.908624 (E_RNA) where: Base-Base interactions energy: -201.570 where: short stacking energy: -83.744 Base-Backbone interact. energy: -0.568 local terms energy: -100.770182 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -16.403 flat angles C4'-P-C4' energy: -19.914 flat angles P-C4'-P energy: -13.005 tors. eta vs tors. theta energy: -29.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -120.970109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.970109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.970109 (E_RNA) where: Base-Base interactions energy: -52.104 where: short stacking energy: -42.247 Base-Backbone interact. energy: 0.041 local terms energy: -68.906931 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -7.878 tors. eta vs tors. theta energy: 0.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -150.904575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.904575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.904575 (E_RNA) where: Base-Base interactions energy: -79.267 where: short stacking energy: -35.121 Base-Backbone interact. energy: -0.156 local terms energy: -71.481390 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -7.689 tors. eta vs tors. theta energy: -6.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -394.243020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.243020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.243020 (E_RNA) where: Base-Base interactions energy: -267.284 where: short stacking energy: -124.976 Base-Backbone interact. energy: -0.163 local terms energy: -126.796217 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -36.884 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: 2, replica: 7 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -381.159366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.159366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.159366 (E_RNA) where: Base-Base interactions energy: -255.728 where: short stacking energy: -123.406 Base-Backbone interact. energy: -0.011 local terms energy: -125.420298 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -17.062 tors. eta vs tors. theta energy: -36.526 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: 10 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -378.260092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.260092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.260092 (E_RNA) where: Base-Base interactions energy: -257.711 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.149 local terms energy: -120.400108 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -21.605 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -19.852 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: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -361.775886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.775886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.775886 (E_RNA) where: Base-Base interactions energy: -246.864 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.219 local terms energy: -114.692727 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -357.586924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.586924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.586924 (E_RNA) where: Base-Base interactions energy: -248.590 where: short stacking energy: -100.732 Base-Backbone interact. energy: -0.009 local terms energy: -108.988179 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -32.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -357.059007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.059007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.059007 (E_RNA) where: Base-Base interactions energy: -242.288 where: short stacking energy: -100.129 Base-Backbone interact. energy: 0.438 local terms energy: -115.208882 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -31.325 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: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -318.926562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.926562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.926562 (E_RNA) where: Base-Base interactions energy: -213.189 where: short stacking energy: -95.086 Base-Backbone interact. energy: -0.064 local terms energy: -105.672843 where: bonds (distance) C4'-P energy: -17.502 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -18.121 tors. eta vs tors. theta energy: -29.531 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: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -290.725692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.725692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.725692 (E_RNA) where: Base-Base interactions energy: -198.884 where: short stacking energy: -80.041 Base-Backbone interact. energy: -0.467 local terms energy: -91.375148 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -12.463 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -23.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -169.681072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.681072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.681072 (E_RNA) where: Base-Base interactions energy: -95.749 where: short stacking energy: -50.792 Base-Backbone interact. energy: -0.046 local terms energy: -73.886193 where: bonds (distance) C4'-P energy: -15.825 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -9.736 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: 10, replica: 9 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -115.324199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.324199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.324199 (E_RNA) where: Base-Base interactions energy: -51.393 where: short stacking energy: -47.819 Base-Backbone interact. energy: -0.161 local terms energy: -63.770461 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -6.017 tors. eta vs tors. theta energy: -1.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -397.054501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.054501 (E_RNA) where: Base-Base interactions energy: -274.807 where: short stacking energy: -127.834 Base-Backbone interact. energy: -1.658 local terms energy: -120.589919 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -12.356 tors. eta vs tors. theta energy: -39.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -399.577484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.577484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.577484 (E_RNA) where: Base-Base interactions energy: -269.820 where: short stacking energy: -120.537 Base-Backbone interact. energy: -0.002 local terms energy: -129.755328 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -24.761 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -36.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -368.872278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.872278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.872278 (E_RNA) where: Base-Base interactions energy: -250.192 where: short stacking energy: -108.527 Base-Backbone interact. energy: -0.969 local terms energy: -117.711004 where: bonds (distance) C4'-P energy: -21.766 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -32.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -371.483734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.483734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.483734 (E_RNA) where: Base-Base interactions energy: -251.468 where: short stacking energy: -111.440 Base-Backbone interact. energy: -0.001 local terms energy: -120.015320 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: -34.580 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -358.121873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.121873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.121873 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -107.386 Base-Backbone interact. energy: -0.015 local terms energy: -119.703530 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -34.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -321.382815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.382815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.382815 (E_RNA) where: Base-Base interactions energy: -212.525 where: short stacking energy: -95.029 Base-Backbone interact. energy: 0.902 local terms energy: -109.759334 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -28.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -311.366681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.366681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.366681 (E_RNA) where: Base-Base interactions energy: -212.051 where: short stacking energy: -84.923 Base-Backbone interact. energy: -0.279 local terms energy: -99.037208 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -20.272 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -12.395 tors. eta vs tors. theta energy: -26.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -305.154366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.154366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.154366 (E_RNA) where: Base-Base interactions energy: -205.320 where: short stacking energy: -89.919 Base-Backbone interact. energy: -0.019 local terms energy: -99.815293 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -9.380 tors. eta vs tors. theta energy: -26.605 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: 3 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -132.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.101437 (E_RNA) where: Base-Base interactions energy: -56.775 where: short stacking energy: -48.079 Base-Backbone interact. energy: -1.106 local terms energy: -74.220206 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -6.996 tors. eta vs tors. theta energy: -5.578 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: 9 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -117.864936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.864936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.864936 (E_RNA) where: Base-Base interactions energy: -47.318 where: short stacking energy: -43.235 Base-Backbone interact. energy: -0.228 local terms energy: -70.318749 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -18.022 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -5.194 tors. eta vs tors. theta energy: -4.841 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: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -383.135311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.135311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.135311 (E_RNA) where: Base-Base interactions energy: -256.289 where: short stacking energy: -118.239 Base-Backbone interact. energy: -2.659 local terms energy: -124.187305 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -38.432 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: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -396.607735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.607735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.607735 (E_RNA) where: Base-Base interactions energy: -261.332 where: short stacking energy: -120.236 Base-Backbone interact. energy: -0.042 local terms energy: -135.233487 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -21.261 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: 3, replica: 1 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -375.169639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.169639 (E_RNA) where: Base-Base interactions energy: -252.200 where: short stacking energy: -112.912 Base-Backbone interact. energy: -0.023 local terms energy: -122.945915 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -37.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -373.772783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772783 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -120.200 Base-Backbone interact. energy: -0.031 local terms energy: -121.138735 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -365.902359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.902359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.902359 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -109.525 Base-Backbone interact. energy: -0.008 local terms energy: -118.484848 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -34.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -302.606925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.606925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.606925 (E_RNA) where: Base-Base interactions energy: -198.152 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.522 local terms energy: -103.933139 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -24.377 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -295.421855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.421855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.421855 (E_RNA) where: Base-Base interactions energy: -208.381 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.216 local terms energy: -86.824846 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -21.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -315.273043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.273043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.273043 (E_RNA) where: Base-Base interactions energy: -217.180 where: short stacking energy: -88.100 Base-Backbone interact. energy: -0.482 local terms energy: -97.611116 where: bonds (distance) C4'-P energy: -13.705 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -21.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -110.930005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930005 (E_RNA) where: Base-Base interactions energy: -45.275 where: short stacking energy: -37.577 Base-Backbone interact. energy: -0.151 local terms energy: -65.504264 where: bonds (distance) C4'-P energy: -16.749 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -5.415 tors. eta vs tors. theta energy: -4.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -98.619176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.619176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.619176 (E_RNA) where: Base-Base interactions energy: -32.716 where: short stacking energy: -31.769 Base-Backbone interact. energy: -1.361 local terms energy: -64.542161 where: bonds (distance) C4'-P energy: -6.236 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -11.697 tors. eta vs tors. theta energy: 3.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -380.360952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.360952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.360952 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -114.595 Base-Backbone interact. energy: -1.229 local terms energy: -118.838255 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.580 flat angles P-C4'-P energy: -13.432 tors. eta vs tors. theta energy: -36.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -389.704871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.704871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.704871 (E_RNA) where: Base-Base interactions energy: -268.612 where: short stacking energy: -118.789 Base-Backbone interact. energy: -0.045 local terms energy: -121.048225 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -18.924 flat angles C4'-P-C4' energy: -25.643 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -373.267839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.267839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.267839 (E_RNA) where: Base-Base interactions energy: -256.687 where: short stacking energy: -115.439 Base-Backbone interact. energy: -0.245 local terms energy: -116.336466 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -19.236 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -16.066 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -379.085155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.085155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.085155 (E_RNA) where: Base-Base interactions energy: -257.939 where: short stacking energy: -113.120 Base-Backbone interact. energy: -2.162 local terms energy: -118.984405 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -36.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -362.398929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.398929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.398929 (E_RNA) where: Base-Base interactions energy: -246.721 where: short stacking energy: -118.468 Base-Backbone interact. energy: -0.000 local terms energy: -115.678022 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -20.309 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -37.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -277.118896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.118896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.118896 (E_RNA) where: Base-Base interactions energy: -177.628 where: short stacking energy: -75.912 Base-Backbone interact. energy: -0.316 local terms energy: -99.175458 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -15.560 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -20.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -305.500275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.500275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.500275 (E_RNA) where: Base-Base interactions energy: -202.826 where: short stacking energy: -95.454 Base-Backbone interact. energy: 0.625 local terms energy: -103.299099 where: bonds (distance) C4'-P energy: -14.602 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -15.358 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: 8, replica: 5 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -287.091924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.091924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.091924 (E_RNA) where: Base-Base interactions energy: -189.835 where: short stacking energy: -79.404 Base-Backbone interact. energy: -0.367 local terms energy: -96.890009 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -16.878 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -26.338 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: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -133.905450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.905450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.905450 (E_RNA) where: Base-Base interactions energy: -51.728 where: short stacking energy: -51.728 Base-Backbone interact. energy: 0.447 local terms energy: -82.624023 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -24.960 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -7.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -110.563459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.563459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.563459 (E_RNA) where: Base-Base interactions energy: -46.028 where: short stacking energy: -35.147 Base-Backbone interact. energy: -0.351 local terms energy: -64.183682 where: bonds (distance) C4'-P energy: -15.714 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -3.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -395.867417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.867417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.867417 (E_RNA) where: Base-Base interactions energy: -268.753 where: short stacking energy: -122.094 Base-Backbone interact. energy: -1.528 local terms energy: -125.586789 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -383.519927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.519927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.519927 (E_RNA) where: Base-Base interactions energy: -258.505 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.374 local terms energy: -124.640789 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -393.163176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.163176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.163176 (E_RNA) where: Base-Base interactions energy: -267.145 where: short stacking energy: -124.756 Base-Backbone interact. energy: 0.923 local terms energy: -126.941187 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -37.928 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: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -364.238041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.238041 (E_RNA) where: Base-Base interactions energy: -252.210 where: short stacking energy: -115.674 Base-Backbone interact. energy: -0.077 local terms energy: -111.951642 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -21.363 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -29.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -355.867623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.867623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.867623 (E_RNA) where: Base-Base interactions energy: -244.949 where: short stacking energy: -108.709 Base-Backbone interact. energy: -0.016 local terms energy: -110.902226 where: bonds (distance) C4'-P energy: -17.708 bonds (distance) P-C4' energy: -17.648 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -32.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -268.935523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.935523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.935523 (E_RNA) where: Base-Base interactions energy: -181.305 where: short stacking energy: -80.608 Base-Backbone interact. energy: -0.076 local terms energy: -87.554635 where: bonds (distance) C4'-P energy: -14.468 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -18.978 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -18.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -300.598921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.598921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.598921 (E_RNA) where: Base-Base interactions energy: -202.358 where: short stacking energy: -82.742 Base-Backbone interact. energy: -1.142 local terms energy: -97.099384 where: bonds (distance) C4'-P energy: -13.217 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -21.469 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -23.916 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: 6 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -290.662937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.662937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.662937 (E_RNA) where: Base-Base interactions energy: -198.762 where: short stacking energy: -83.916 Base-Backbone interact. energy: -0.509 local terms energy: -91.392096 where: bonds (distance) C4'-P energy: -16.786 bonds (distance) P-C4' energy: -17.696 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -9.133 tors. eta vs tors. theta energy: -22.846 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: 9, replica: 3 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -118.034306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.034306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.034306 (E_RNA) where: Base-Base interactions energy: -50.569 where: short stacking energy: -39.983 Base-Backbone interact. energy: -0.629 local terms energy: -66.835683 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -17.728 flat angles P-C4'-P energy: -8.476 tors. eta vs tors. theta energy: -4.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -104.646108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.646108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.646108 (E_RNA) where: Base-Base interactions energy: -31.631 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.170 local terms energy: -72.845679 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -394.300640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.300640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.300640 (E_RNA) where: Base-Base interactions energy: -260.712 where: short stacking energy: -119.706 Base-Backbone interact. energy: -0.284 local terms energy: -133.304137 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -38.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -376.556283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.556283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.556283 (E_RNA) where: Base-Base interactions energy: -258.679 where: short stacking energy: -113.226 Base-Backbone interact. energy: -0.384 local terms energy: -117.494148 where: bonds (distance) C4'-P energy: -19.550 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -14.588 tors. eta vs tors. theta energy: -33.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -375.352846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.352846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.352846 (E_RNA) where: Base-Base interactions energy: -248.473 where: short stacking energy: -112.959 Base-Backbone interact. energy: -0.161 local terms energy: -126.718421 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -35.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -371.573309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.573309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573309 (E_RNA) where: Base-Base interactions energy: -256.396 where: short stacking energy: -113.173 Base-Backbone interact. energy: -0.001 local terms energy: -115.176407 where: bonds (distance) C4'-P energy: -19.613 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -34.852 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: 5, replica: 2 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -357.965070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.965070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.965070 (E_RNA) where: Base-Base interactions energy: -242.359 where: short stacking energy: -113.490 Base-Backbone interact. energy: -0.224 local terms energy: -115.382295 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -31.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -311.730083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.730083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.730083 (E_RNA) where: Base-Base interactions energy: -217.945 where: short stacking energy: -87.716 Base-Backbone interact. energy: -0.151 local terms energy: -93.634107 where: bonds (distance) C4'-P energy: -19.075 bonds (distance) P-C4' energy: -12.767 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.268 tors. eta vs tors. theta energy: -26.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -314.574838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.574838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.574838 (E_RNA) where: Base-Base interactions energy: -204.287 where: short stacking energy: -76.880 Base-Backbone interact. energy: -0.016 local terms energy: -110.271741 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -21.208 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -26.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -303.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.992472 (E_RNA) where: Base-Base interactions energy: -191.635 where: short stacking energy: -87.570 Base-Backbone interact. energy: -1.766 local terms energy: -110.590667 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -24.626 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: 3 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -124.606264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606264 (E_RNA) where: Base-Base interactions energy: -49.370 where: short stacking energy: -37.415 Base-Backbone interact. energy: 0.117 local terms energy: -75.352943 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -22.155 flat angles C4'-P-C4' energy: -14.117 flat angles P-C4'-P energy: -8.983 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: 9 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -115.604692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.604692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.604692 (E_RNA) where: Base-Base interactions energy: -41.265 where: short stacking energy: -40.049 Base-Backbone interact. energy: -0.102 local terms energy: -74.237666 where: bonds (distance) C4'-P energy: -15.432 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -18.767 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -3.728 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: 1, replica: 1 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -397.291414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.291414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.291414 (E_RNA) where: Base-Base interactions energy: -271.608 where: short stacking energy: -118.435 Base-Backbone interact. energy: -0.001 local terms energy: -125.682726 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -23.073 tors. eta vs tors. theta energy: -35.232 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: 2, replica: 7 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -383.269781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.269781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.269781 (E_RNA) where: Base-Base interactions energy: -258.378 where: short stacking energy: -117.505 Base-Backbone interact. energy: 0.472 local terms energy: -125.363945 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -26.206 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -39.411 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: 10 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -373.888485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.888485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.888485 (E_RNA) where: Base-Base interactions energy: -256.874 where: short stacking energy: -116.205 Base-Backbone interact. energy: -0.764 local terms energy: -116.249950 where: bonds (distance) C4'-P energy: -16.020 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -36.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -371.519475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.519475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.519475 (E_RNA) where: Base-Base interactions energy: -251.191 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.006 local terms energy: -120.322911 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -34.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -366.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.200641 (E_RNA) where: Base-Base interactions energy: -246.896 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.014 local terms energy: -119.290874 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.919 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -16.397 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: 5 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -340.903631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.903631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.903631 (E_RNA) where: Base-Base interactions energy: -228.109 where: short stacking energy: -98.620 Base-Backbone interact. energy: -0.072 local terms energy: -112.722351 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -23.998 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.564 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: 7, replica: 6 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -336.474820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.474820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.474820 (E_RNA) where: Base-Base interactions energy: -226.241 where: short stacking energy: -101.758 Base-Backbone interact. energy: -0.063 local terms energy: -110.170796 where: bonds (distance) C4'-P energy: -17.178 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -31.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -293.919038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.919038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919038 (E_RNA) where: Base-Base interactions energy: -197.825 where: short stacking energy: -69.872 Base-Backbone interact. energy: -0.098 local terms energy: -95.996373 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -16.287 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -26.370 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -132.328726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.328726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.328726 (E_RNA) where: Base-Base interactions energy: -54.730 where: short stacking energy: -45.834 Base-Backbone interact. energy: -0.148 local terms energy: -77.450534 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -16.453 flat angles P-C4'-P energy: -12.790 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: 3 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -100.205421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.205421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.205421 (E_RNA) where: Base-Base interactions energy: -33.390 where: short stacking energy: -30.922 Base-Backbone interact. energy: -0.427 local terms energy: -66.388281 where: bonds (distance) C4'-P energy: -14.621 bonds (distance) P-C4' energy: -15.463 flat angles C4'-P-C4' energy: -13.755 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -3.195 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: 1, replica: 1 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -398.001470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.001470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.001470 (E_RNA) where: Base-Base interactions energy: -272.938 where: short stacking energy: -125.830 Base-Backbone interact. energy: -0.000 local terms energy: -125.063435 where: bonds (distance) C4'-P energy: -18.495 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -37.439 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: 2, replica: 10 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -384.128496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.128496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.128496 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -119.181 Base-Backbone interact. energy: -0.002 local terms energy: -126.325193 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -24.405 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -33.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -375.676410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.676410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.676410 (E_RNA) where: Base-Base interactions energy: -251.736 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.036 local terms energy: -123.903679 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -17.828 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: 8 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -360.135389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.135389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.135389 (E_RNA) where: Base-Base interactions energy: -244.413 where: short stacking energy: -107.514 Base-Backbone interact. energy: 0.021 local terms energy: -115.743237 where: bonds (distance) C4'-P energy: -12.777 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -366.928760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928760 (E_RNA) where: Base-Base interactions energy: -252.383 where: short stacking energy: -103.284 Base-Backbone interact. energy: -0.079 local terms energy: -114.466793 where: bonds (distance) C4'-P energy: -20.518 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -32.386 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: 491 Temperature: 1.150000 Total energy: -328.921372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.921372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.921372 (E_RNA) where: Base-Base interactions energy: -222.780 where: short stacking energy: -94.723 Base-Backbone interact. energy: -0.081 local terms energy: -106.060636 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -342.036897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.036897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.036897 (E_RNA) where: Base-Base interactions energy: -224.993 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.245 local terms energy: -116.798669 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -18.257 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -33.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -299.770734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.770734 (E_RNA) where: Base-Base interactions energy: -201.388 where: short stacking energy: -87.814 Base-Backbone interact. energy: -0.408 local terms energy: -97.974686 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -12.700 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -16.063 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: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -115.680777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.680777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.680777 (E_RNA) where: Base-Base interactions energy: -44.031 where: short stacking energy: -44.031 Base-Backbone interact. energy: -0.195 local terms energy: -71.455247 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -2.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -97.657909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.657909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.657909 (E_RNA) where: Base-Base interactions energy: -26.187 where: short stacking energy: -25.391 Base-Backbone interact. energy: -0.307 local terms energy: -71.164570 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -9.958 tors. eta vs tors. theta energy: 3.986 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: 1 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -384.626593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.626593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.626593 (E_RNA) where: Base-Base interactions energy: -266.251 where: short stacking energy: -119.911 Base-Backbone interact. energy: -0.178 local terms energy: -118.197434 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -23.767 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -35.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -392.188660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.188660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.188660 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -124.319 Base-Backbone interact. energy: -0.011 local terms energy: -124.772949 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -27.007 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -381.132835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.132835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.132835 (E_RNA) where: Base-Base interactions energy: -266.413 where: short stacking energy: -117.736 Base-Backbone interact. energy: -0.034 local terms energy: -114.685757 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -24.182 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -30.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -363.149447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.149447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.149447 (E_RNA) where: Base-Base interactions energy: -243.907 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.010 local terms energy: -119.232635 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -32.200 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: 2 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -357.725524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.725524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.725524 (E_RNA) where: Base-Base interactions energy: -245.634 where: short stacking energy: -112.230 Base-Backbone interact. energy: -0.295 local terms energy: -111.796337 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -24.734 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -30.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -313.937123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.937123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.937123 (E_RNA) where: Base-Base interactions energy: -214.441 where: short stacking energy: -99.723 Base-Backbone interact. energy: 0.078 local terms energy: -99.574711 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -18.803 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -27.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -344.369498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.369498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.369498 (E_RNA) where: Base-Base interactions energy: -232.046 where: short stacking energy: -103.308 Base-Backbone interact. energy: -0.014 local terms energy: -112.309275 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -33.887 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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -293.947784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.947784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.947784 (E_RNA) where: Base-Base interactions energy: -198.431 where: short stacking energy: -75.793 Base-Backbone interact. energy: -0.141 local terms energy: -95.375858 where: bonds (distance) C4'-P energy: -16.974 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -132.189249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.189249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.189249 (E_RNA) where: Base-Base interactions energy: -57.618 where: short stacking energy: -53.059 Base-Backbone interact. energy: -0.305 local terms energy: -74.266340 where: bonds (distance) C4'-P energy: -17.210 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -16.361 flat angles P-C4'-P energy: -8.462 tors. eta vs tors. theta energy: -9.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -109.153593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.153593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.153593 (E_RNA) where: Base-Base interactions energy: -35.981 where: short stacking energy: -24.536 Base-Backbone interact. energy: -1.699 local terms energy: -71.473952 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -18.808 flat angles P-C4'-P energy: -11.734 tors. eta vs tors. theta energy: 2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -399.181296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.181296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.181296 (E_RNA) where: Base-Base interactions energy: -269.605 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.007 local terms energy: -129.570100 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -39.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -387.351634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.351634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.351634 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -109.068 Base-Backbone interact. energy: -1.108 local terms energy: -123.631396 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -36.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -372.589882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.589882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.589882 (E_RNA) where: Base-Base interactions energy: -246.534 where: short stacking energy: -114.419 Base-Backbone interact. energy: -0.847 local terms energy: -125.208610 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -40.514 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: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -358.137680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.137680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.137680 (E_RNA) where: Base-Base interactions energy: -247.362 where: short stacking energy: -110.373 Base-Backbone interact. energy: -0.032 local terms energy: -110.743384 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -34.089 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: 5, replica: 8 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -369.990955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.990955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.990955 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -109.276 Base-Backbone interact. energy: 1.945 local terms energy: -114.990916 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -23.322 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: -36.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -322.247814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.247814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.247814 (E_RNA) where: Base-Base interactions energy: -220.657 where: short stacking energy: -89.123 Base-Backbone interact. energy: -0.261 local terms energy: -101.329681 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -22.836 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -24.597 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: 7, replica: 6 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -313.284215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.284215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.284215 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -90.554 Base-Backbone interact. energy: -0.007 local terms energy: -102.211080 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -27.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -262.462266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.462266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.462266 (E_RNA) where: Base-Base interactions energy: -173.504 where: short stacking energy: -76.004 Base-Backbone interact. energy: -0.376 local terms energy: -88.582684 where: bonds (distance) C4'-P energy: -17.061 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -18.478 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: 493 Temperature: 1.300000 Total energy: -114.514558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.514558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.514558 (E_RNA) where: Base-Base interactions energy: -43.941 where: short stacking energy: -32.578 Base-Backbone interact. energy: -0.620 local terms energy: -69.954021 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -2.383 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: 9 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -110.424179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.424179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.424179 (E_RNA) where: Base-Base interactions energy: -45.091 where: short stacking energy: -38.988 Base-Backbone interact. energy: -0.837 local terms energy: -64.496017 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -16.185 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -8.434 tors. eta vs tors. theta energy: -0.708 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: 1 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -393.060691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.060691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.060691 (E_RNA) where: Base-Base interactions energy: -272.487 where: short stacking energy: -118.685 Base-Backbone interact. energy: -1.281 local terms energy: -119.293074 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -14.522 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: 2, replica: 10 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -382.183568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.183568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.183568 (E_RNA) where: Base-Base interactions energy: -249.939 where: short stacking energy: -112.379 Base-Backbone interact. energy: -0.909 local terms energy: -131.335710 where: bonds (distance) C4'-P energy: -25.494 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -375.448566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.448566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.448566 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.292 local terms energy: -121.076462 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -14.494 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: 4, replica: 7 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -378.019923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.019923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.019923 (E_RNA) where: Base-Base interactions energy: -257.033 where: short stacking energy: -112.344 Base-Backbone interact. energy: -0.001 local terms energy: -120.985845 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -363.985313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.985313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.985313 (E_RNA) where: Base-Base interactions energy: -240.971 where: short stacking energy: -104.617 Base-Backbone interact. energy: -0.577 local terms energy: -122.437817 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -27.197 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -33.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -305.504251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.504251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.504251 (E_RNA) where: Base-Base interactions energy: -201.108 where: short stacking energy: -90.860 Base-Backbone interact. energy: -0.258 local terms energy: -104.137696 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -16.879 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -304.272609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.272609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.272609 (E_RNA) where: Base-Base interactions energy: -199.945 where: short stacking energy: -92.521 Base-Backbone interact. energy: 2.903 local terms energy: -107.231106 where: bonds (distance) C4'-P energy: -16.252 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -274.322859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.322859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.322859 (E_RNA) where: Base-Base interactions energy: -189.719 where: short stacking energy: -75.204 Base-Backbone interact. energy: -0.348 local terms energy: -84.255190 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -16.963 flat angles P-C4'-P energy: -10.364 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -123.810467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.810467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.810467 (E_RNA) where: Base-Base interactions energy: -49.557 where: short stacking energy: -47.042 Base-Backbone interact. energy: 1.805 local terms energy: -76.058032 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -18.785 flat angles C4'-P-C4' energy: -10.940 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -8.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -109.250631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.250631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.250631 (E_RNA) where: Base-Base interactions energy: -43.234 where: short stacking energy: -35.067 Base-Backbone interact. energy: 0.378 local terms energy: -66.394650 where: bonds (distance) C4'-P energy: -13.396 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -3.166 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: 1 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -389.935843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.935843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.935843 (E_RNA) where: Base-Base interactions energy: -268.991 where: short stacking energy: -124.410 Base-Backbone interact. energy: -0.006 local terms energy: -120.939385 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -18.528 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -22.068 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: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -385.679680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.679680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.679680 (E_RNA) where: Base-Base interactions energy: -258.887 where: short stacking energy: -118.692 Base-Backbone interact. energy: -0.536 local terms energy: -126.256656 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -25.235 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -18.129 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: 3, replica: 10 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -386.303870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.303870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.303870 (E_RNA) where: Base-Base interactions energy: -256.282 where: short stacking energy: -117.484 Base-Backbone interact. energy: -0.004 local terms energy: -130.017374 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -39.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -361.678046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.678046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.678046 (E_RNA) where: Base-Base interactions energy: -244.685 where: short stacking energy: -111.311 Base-Backbone interact. energy: 2.433 local terms energy: -119.426087 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -32.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -353.862505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862505 (E_RNA) where: Base-Base interactions energy: -242.721 where: short stacking energy: -107.473 Base-Backbone interact. energy: -0.611 local terms energy: -110.530305 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.268 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: 6, replica: 6 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -339.581864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.581864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.581864 (E_RNA) where: Base-Base interactions energy: -224.679 where: short stacking energy: -100.902 Base-Backbone interact. energy: -0.133 local terms energy: -114.769708 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -23.096 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -31.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -323.137918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.137918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.137918 (E_RNA) where: Base-Base interactions energy: -217.327 where: short stacking energy: -85.203 Base-Backbone interact. energy: 0.418 local terms energy: -106.228958 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -27.994 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: 8, replica: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -230.749827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.749827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.749827 (E_RNA) where: Base-Base interactions energy: -147.853 where: short stacking energy: -72.782 Base-Backbone interact. energy: 0.943 local terms energy: -83.839906 where: bonds (distance) C4'-P energy: -13.436 bonds (distance) P-C4' energy: -17.040 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -16.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -108.959659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.959659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.959659 (E_RNA) where: Base-Base interactions energy: -43.612 where: short stacking energy: -42.425 Base-Backbone interact. energy: -0.343 local terms energy: -65.004313 where: bonds (distance) C4'-P energy: -16.039 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -15.982 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: 3 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -106.093926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.093926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.093926 (E_RNA) where: Base-Base interactions energy: -25.693 where: short stacking energy: -19.047 Base-Backbone interact. energy: -0.316 local terms energy: -80.085357 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -16.953 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: 1.836 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: 2 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -388.916394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.916394 (E_RNA) where: Base-Base interactions energy: -256.361 where: short stacking energy: -116.123 Base-Backbone interact. energy: -0.003 local terms energy: -132.552130 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -19.963 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: 1 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -391.909931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.909931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.909931 (E_RNA) where: Base-Base interactions energy: -267.982 where: short stacking energy: -121.438 Base-Backbone interact. energy: -0.260 local terms energy: -123.668105 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -367.957932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.957932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.957932 (E_RNA) where: Base-Base interactions energy: -251.846 where: short stacking energy: -108.577 Base-Backbone interact. energy: -0.072 local terms energy: -116.039762 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -24.532 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -375.983744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.983744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.983744 (E_RNA) where: Base-Base interactions energy: -252.921 where: short stacking energy: -113.989 Base-Backbone interact. energy: -0.002 local terms energy: -123.060695 where: bonds (distance) C4'-P energy: -23.325 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -364.264096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.264096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.264096 (E_RNA) where: Base-Base interactions energy: -252.358 where: short stacking energy: -114.513 Base-Backbone interact. energy: -1.412 local terms energy: -110.493466 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -14.446 tors. eta vs tors. theta energy: -34.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -348.439324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.439324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.439324 (E_RNA) where: Base-Base interactions energy: -234.516 where: short stacking energy: -102.754 Base-Backbone interact. energy: -1.976 local terms energy: -111.946690 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -19.993 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.762 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: 7, replica: 5 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -312.172035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.172035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.172035 (E_RNA) where: Base-Base interactions energy: -214.089 where: short stacking energy: -96.811 Base-Backbone interact. energy: 0.229 local terms energy: -98.312499 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -221.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.704162 (E_RNA) where: Base-Base interactions energy: -139.207 where: short stacking energy: -62.717 Base-Backbone interact. energy: 0.457 local terms energy: -82.953575 where: bonds (distance) C4'-P energy: -12.729 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -20.734 flat angles P-C4'-P energy: -8.407 tors. eta vs tors. theta energy: -18.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -101.231248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.231248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.231248 (E_RNA) where: Base-Base interactions energy: -37.581 where: short stacking energy: -24.191 Base-Backbone interact. energy: 3.014 local terms energy: -66.664737 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.177 flat angles C4'-P-C4' energy: -19.222 flat angles P-C4'-P energy: -8.816 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: 10, replica: 9 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -106.426822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.426822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.426822 (E_RNA) where: Base-Base interactions energy: -45.391 where: short stacking energy: -33.338 Base-Backbone interact. energy: -0.059 local terms energy: -60.976878 where: bonds (distance) C4'-P energy: -9.360 bonds (distance) P-C4' energy: -16.725 flat angles C4'-P-C4' energy: -23.811 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: -3.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -391.514536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.514536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.514536 (E_RNA) where: Base-Base interactions energy: -267.642 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.812 local terms energy: -123.060953 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -36.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -385.282601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.282601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.282601 (E_RNA) where: Base-Base interactions energy: -263.389 where: short stacking energy: -115.414 Base-Backbone interact. energy: -0.379 local terms energy: -121.514184 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -34.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -371.712820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.712820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.712820 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.105 local terms energy: -114.373539 where: bonds (distance) C4'-P energy: -18.946 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -14.959 tors. eta vs tors. theta energy: -31.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -368.728664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.728664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.728664 (E_RNA) where: Base-Base interactions energy: -250.983 where: short stacking energy: -106.249 Base-Backbone interact. energy: -0.131 local terms energy: -117.614136 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -36.811 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: 6 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -368.614210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.614210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.614210 (E_RNA) where: Base-Base interactions energy: -248.821 where: short stacking energy: -107.795 Base-Backbone interact. energy: -0.093 local terms energy: -119.699743 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -37.064 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: 497 Temperature: 1.150000 Total energy: -362.923798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.923798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.923798 (E_RNA) where: Base-Base interactions energy: -244.466 where: short stacking energy: -108.464 Base-Backbone interact. energy: -0.192 local terms energy: -118.264950 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -309.117635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.117635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.117635 (E_RNA) where: Base-Base interactions energy: -216.616 where: short stacking energy: -84.737 Base-Backbone interact. energy: -0.879 local terms energy: -91.622620 where: bonds (distance) C4'-P energy: -18.739 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -18.587 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -21.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -219.370974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.370974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.370974 (E_RNA) where: Base-Base interactions energy: -135.888 where: short stacking energy: -62.315 Base-Backbone interact. energy: 0.977 local terms energy: -84.459584 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -21.589 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -116.054029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054029 (E_RNA) where: Base-Base interactions energy: -40.227 where: short stacking energy: -38.922 Base-Backbone interact. energy: -0.070 local terms energy: -75.756829 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -13.074 tors. eta vs tors. theta energy: -6.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -125.893575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.893575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.893575 (E_RNA) where: Base-Base interactions energy: -59.757 where: short stacking energy: -38.093 Base-Backbone interact. energy: -0.736 local terms energy: -65.400977 where: bonds (distance) C4'-P energy: -14.819 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -15.324 flat angles P-C4'-P energy: -16.015 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: 1 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -389.859909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.859909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.859909 (E_RNA) where: Base-Base interactions energy: -261.526 where: short stacking energy: -113.512 Base-Backbone interact. energy: -0.098 local terms energy: -128.235144 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -14.724 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: 2, replica: 2 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -385.690585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.690585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.690585 (E_RNA) where: Base-Base interactions energy: -263.287 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.002 local terms energy: -122.402036 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -367.881138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.881138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.881138 (E_RNA) where: Base-Base interactions energy: -246.636 where: short stacking energy: -107.194 Base-Backbone interact. energy: -0.217 local terms energy: -121.028168 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -32.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -366.055142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055142 (E_RNA) where: Base-Base interactions energy: -243.192 where: short stacking energy: -110.114 Base-Backbone interact. energy: -0.058 local terms energy: -122.805098 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -35.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -368.121116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.121116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.121116 (E_RNA) where: Base-Base interactions energy: -246.681 where: short stacking energy: -103.452 Base-Backbone interact. energy: -0.001 local terms energy: -121.439231 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -26.620 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -34.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -350.043565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.043565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.043565 (E_RNA) where: Base-Base interactions energy: -243.614 where: short stacking energy: -110.341 Base-Backbone interact. energy: -0.002 local terms energy: -106.428118 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -17.679 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -32.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -308.421141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.421141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.421141 (E_RNA) where: Base-Base interactions energy: -211.912 where: short stacking energy: -91.938 Base-Backbone interact. energy: -0.196 local terms energy: -96.312804 where: bonds (distance) C4'-P energy: -12.178 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -22.568 flat angles P-C4'-P energy: -9.346 tors. eta vs tors. theta energy: -30.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -228.762782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.762782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.762782 (E_RNA) where: Base-Base interactions energy: -128.122 where: short stacking energy: -62.013 Base-Backbone interact. energy: -0.452 local terms energy: -100.188858 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -14.087 tors. eta vs tors. theta energy: -18.240 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: 3 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -111.536687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.536687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.536687 (E_RNA) where: Base-Base interactions energy: -41.354 where: short stacking energy: -22.109 Base-Backbone interact. energy: -0.449 local terms energy: -69.733634 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -16.131 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -12.974 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: 10, replica: 9 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -98.352661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.352661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.352661 (E_RNA) where: Base-Base interactions energy: -32.054 where: short stacking energy: -22.878 Base-Backbone interact. energy: -0.536 local terms energy: -65.762179 where: bonds (distance) C4'-P energy: -12.724 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.832 tors. eta vs tors. theta energy: 4.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -388.579010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.579010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.579010 (E_RNA) where: Base-Base interactions energy: -262.001 where: short stacking energy: -116.930 Base-Backbone interact. energy: 1.137 local terms energy: -127.714577 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -27.659 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -34.981 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: 2 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -377.522672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.522672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.522672 (E_RNA) where: Base-Base interactions energy: -255.472 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.002 local terms energy: -122.048358 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -386.585416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.585416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.585416 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -120.617 Base-Backbone interact. energy: -0.004 local terms energy: -123.722696 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -373.533841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.533841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.533841 (E_RNA) where: Base-Base interactions energy: -250.342 where: short stacking energy: -116.006 Base-Backbone interact. energy: -0.022 local terms energy: -123.169074 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -31.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -356.428388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.428388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.428388 (E_RNA) where: Base-Base interactions energy: -245.543 where: short stacking energy: -108.880 Base-Backbone interact. energy: -0.002 local terms energy: -110.883916 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.209 tors. eta vs tors. theta energy: -28.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -314.705689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.705689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.705689 (E_RNA) where: Base-Base interactions energy: -209.926 where: short stacking energy: -86.154 Base-Backbone interact. energy: -0.418 local terms energy: -104.361518 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -21.820 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -322.534308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.534308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.534308 (E_RNA) where: Base-Base interactions energy: -224.269 where: short stacking energy: -90.284 Base-Backbone interact. energy: -0.296 local terms energy: -97.969992 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -27.462 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: 4 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -222.053020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.053020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.053020 (E_RNA) where: Base-Base interactions energy: -136.260 where: short stacking energy: -63.162 Base-Backbone interact. energy: -0.446 local terms energy: -85.347566 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -8.689 tors. eta vs tors. theta energy: -13.393 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: 9, replica: 3 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -111.827279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.827279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.827279 (E_RNA) where: Base-Base interactions energy: -41.555 where: short stacking energy: -31.212 Base-Backbone interact. energy: -0.019 local terms energy: -70.253252 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.354 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 4.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -105.551480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.551480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.551480 (E_RNA) where: Base-Base interactions energy: -36.039 where: short stacking energy: -33.637 Base-Backbone interact. energy: -0.429 local terms energy: -69.083283 where: bonds (distance) C4'-P energy: -15.742 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: 2.025 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: 2 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -375.545204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.545204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.545204 (E_RNA) where: Base-Base interactions energy: -255.941 where: short stacking energy: -111.647 Base-Backbone interact. energy: -0.026 local terms energy: -119.577994 where: bonds (distance) C4'-P energy: -16.663 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -26.229 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -33.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -372.709880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.709880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.709880 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -114.046 Base-Backbone interact. energy: 0.113 local terms energy: -120.833178 where: bonds (distance) C4'-P energy: -24.707 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -33.688 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: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -371.086965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086965 (E_RNA) where: Base-Base interactions energy: -249.065 where: short stacking energy: -108.475 Base-Backbone interact. energy: 0.024 local terms energy: -122.046289 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -22.281 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -13.888 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -371.221081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221081 (E_RNA) where: Base-Base interactions energy: -257.489 where: short stacking energy: -121.221 Base-Backbone interact. energy: -0.590 local terms energy: -113.141366 where: bonds (distance) C4'-P energy: -16.915 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -21.634 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -34.877 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: 8 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -328.458013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.458013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.458013 (E_RNA) where: Base-Base interactions energy: -214.464 where: short stacking energy: -101.037 Base-Backbone interact. energy: -0.106 local terms energy: -113.888093 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -33.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -310.524370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.524370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.524370 (E_RNA) where: Base-Base interactions energy: -202.935 where: short stacking energy: -92.290 Base-Backbone interact. energy: -0.077 local terms energy: -107.512805 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -23.838 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -26.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -221.042488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.042488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.042488 (E_RNA) where: Base-Base interactions energy: -127.325 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.844 local terms energy: -92.873975 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -11.373 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: 6 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -299.489778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.489778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.489778 (E_RNA) where: Base-Base interactions energy: -201.293 where: short stacking energy: -88.046 Base-Backbone interact. energy: -0.260 local terms energy: -97.936023 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -12.550 tors. eta vs tors. theta energy: -27.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -125.364091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.364091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.364091 (E_RNA) where: Base-Base interactions energy: -42.150 where: short stacking energy: -34.361 Base-Backbone interact. energy: -0.050 local terms energy: -83.164307 where: bonds (distance) C4'-P energy: -19.410 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -6.622 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: 9 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -111.088152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.088152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.088152 (E_RNA) where: Base-Base interactions energy: -59.305 where: short stacking energy: -32.736 Base-Backbone interact. energy: 5.739 local terms energy: -57.521343 where: bonds (distance) C4'-P energy: -18.582 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -10.915 flat angles P-C4'-P energy: -10.484 tors. eta vs tors. theta energy: 2.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -391.326452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.326452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.326452 (E_RNA) where: Base-Base interactions energy: -264.065 where: short stacking energy: -117.405 Base-Backbone interact. energy: -0.166 local terms energy: -127.095549 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -22.237 flat angles P-C4'-P energy: -18.592 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: 2, replica: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -392.584408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.584408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.584408 (E_RNA) where: Base-Base interactions energy: -264.323 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.355 local terms energy: -127.906236 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -14.831 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -382.188105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188105 (E_RNA) where: Base-Base interactions energy: -258.321 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.007 local terms energy: -123.859607 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -331.841385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.841385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.841385 (E_RNA) where: Base-Base interactions energy: -221.685 where: short stacking energy: -93.063 Base-Backbone interact. energy: -1.301 local terms energy: -108.856218 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -368.305049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.305049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.305049 (E_RNA) where: Base-Base interactions energy: -258.821 where: short stacking energy: -116.367 Base-Backbone interact. energy: -0.010 local terms energy: -109.473633 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -33.474 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: 6, replica: 5 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -302.756510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.756510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.756510 (E_RNA) where: Base-Base interactions energy: -204.013 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.154 local terms energy: -98.590063 where: bonds (distance) C4'-P energy: -16.980 bonds (distance) P-C4' energy: -25.155 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -217.729820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.729820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.729820 (E_RNA) where: Base-Base interactions energy: -130.602 where: short stacking energy: -64.252 Base-Backbone interact. energy: 0.526 local terms energy: -87.653891 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -12.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -297.330973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.330973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.330973 (E_RNA) where: Base-Base interactions energy: -196.005 where: short stacking energy: -84.344 Base-Backbone interact. energy: 1.833 local terms energy: -103.159501 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -21.722 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -20.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -122.030939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.030939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.030939 (E_RNA) where: Base-Base interactions energy: -38.818 where: short stacking energy: -34.092 Base-Backbone interact. energy: 1.307 local terms energy: -84.520012 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -16.573 tors. eta vs tors. theta energy: -8.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -109.426756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.426756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.426756 (E_RNA) where: Base-Base interactions energy: -46.530 where: short stacking energy: -40.329 Base-Backbone interact. energy: 0.090 local terms energy: -62.986625 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -19.024 flat angles P-C4'-P energy: -10.008 tors. eta vs tors. theta energy: 2.785 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) replica 10 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 17272401 moves confirmed later: 19237518 all moves confirmed: 36509919 percent of confirmed moves: 4.563740 current total energy: -363.805611 recalc. total energy: -363.805611 replica 2 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 16493447 moves confirmed later: 18154344 all moves confirmed: 34647791 percent of confirmed moves: 4.330974 current total energy: -352.874766 recalc. total energy: -352.874766 replica 1 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 32551175 moves confirmed later: 39107068 all moves confirmed: 71658243 percent of confirmed moves: 8.957280 current total energy: -324.486488 recalc. total energy: -324.486488 replica 8 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17063469 moves confirmed later: 18968330 all moves confirmed: 36031799 percent of confirmed moves: 4.503975 current total energy: -305.047093 recalc. total energy: -305.047093 replica 7 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 15637356 moves confirmed later: 17048610 all moves confirmed: 32685966 percent of confirmed moves: 4.085746 current total energy: -278.652315 recalc. total energy: -278.652315 replica 5 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 20811386 moves confirmed later: 23909584 all moves confirmed: 44720970 percent of confirmed moves: 5.590121 current total energy: -269.843376 recalc. total energy: -269.843376 replica 6 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 25920335 moves confirmed later: 30540750 all moves confirmed: 56461085 percent of confirmed moves: 7.057636 current total energy: -223.688072 recalc. total energy: -223.688072 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 39067853 moves confirmed later: 47672833 all moves confirmed: 86740686 percent of confirmed moves: 10.842586 current total energy: -158.608535 recalc. total energy: -158.608535 replica 9 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 39574134 moves confirmed later: 48285171 all moves confirmed: 87859305 percent of confirmed moves: 10.982413 current total energy: -48.853109 recalc. total energy: -48.853109 replica 3 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 24531049 moves confirmed later: 28773510 all moves confirmed: 53304559 percent of confirmed moves: 6.663070 current total energy: -55.580868 recalc. total energy: -55.580868 out arg RESULTS//1/deliass-8bcdf235_01 Time of doing 8000000 iterations: 3519.590 seconds