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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/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/deliaaaa-b0b768cd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/deliaaaa-b0b768cd/inputs/seq.fa: 1 curr_seq: _UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGUGGCAGUUAAGAAUAGAUCUUCGCUGCGAUU RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 33 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 170 n_atoms_counter: 170 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 33.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -125.398267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.398267 (E_RNA) where: Base-Base interactions energy: -2.907 where: short stacking energy: -2.907 Base-Backbone interact. energy: -0.000 local terms energy: -122.490911 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -30.418 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -8.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -202.383846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.383846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.383846 (E_RNA) where: Base-Base interactions energy: -94.228 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.001 local terms energy: -108.154188 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -19.878 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -27.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -170.894196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.894196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.894196 (E_RNA) where: Base-Base interactions energy: -75.806 where: short stacking energy: -64.368 Base-Backbone interact. energy: -0.598 local terms energy: -94.490065 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -171.547505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.547505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.547505 (E_RNA) where: Base-Base interactions energy: -76.986 where: short stacking energy: -74.177 Base-Backbone interact. energy: -0.268 local terms energy: -94.293935 where: bonds (distance) C4'-P energy: -16.351 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -21.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -165.440922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.440922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.440922 (E_RNA) where: Base-Base interactions energy: -77.833 where: short stacking energy: -49.859 Base-Backbone interact. energy: -0.109 local terms energy: -87.499204 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -22.152 flat angles C4'-P-C4' energy: -21.567 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -9.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -153.183537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.183537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.183537 (E_RNA) where: Base-Base interactions energy: -72.247 where: short stacking energy: -65.462 Base-Backbone interact. energy: -0.241 local terms energy: -80.695003 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -8.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -142.496250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.496250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.496250 (E_RNA) where: Base-Base interactions energy: -52.829 where: short stacking energy: -49.471 Base-Backbone interact. energy: -0.538 local terms energy: -89.129212 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -132.107625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.107625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.107625 (E_RNA) where: Base-Base interactions energy: -42.325 where: short stacking energy: -41.489 Base-Backbone interact. energy: -0.663 local terms energy: -89.119827 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -124.690458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.690458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.690458 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.876705 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -124.727700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.727700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.727700 (E_RNA) where: Base-Base interactions energy: -2.814 where: short stacking energy: -2.814 Base-Backbone interact. energy: -0.000 local terms energy: -121.913947 where: bonds (distance) C4'-P energy: -31.946 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -8.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -217.716342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.716342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.716342 (E_RNA) where: Base-Base interactions energy: -111.542 where: short stacking energy: -83.190 Base-Backbone interact. energy: -1.311 local terms energy: -104.863100 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -13.993 tors. eta vs tors. theta energy: -19.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -190.434635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.434635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.434635 (E_RNA) where: Base-Base interactions energy: -92.449 where: short stacking energy: -76.294 Base-Backbone interact. energy: 0.886 local terms energy: -98.872123 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -17.447 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -15.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -204.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.057868 (E_RNA) where: Base-Base interactions energy: -118.628 where: short stacking energy: -61.823 Base-Backbone interact. energy: -0.943 local terms energy: -84.487104 where: bonds (distance) C4'-P energy: -26.334 bonds (distance) P-C4' energy: -21.678 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -9.583 tors. eta vs tors. theta energy: -9.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388738 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.711 local terms energy: -92.162770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -11.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -251.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296501 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.302 local terms energy: -94.509039 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -198.277799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.277799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.277799 (E_RNA) where: Base-Base interactions energy: -119.097 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.360 local terms energy: -78.821502 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -12.387 tors. eta vs tors. theta energy: -5.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -124.373770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.373770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.373770 (E_RNA) where: Base-Base interactions energy: -45.336 where: short stacking energy: -43.116 Base-Backbone interact. energy: -0.507 local terms energy: -78.531164 where: bonds (distance) C4'-P energy: -16.670 bonds (distance) P-C4' energy: -14.019 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -8.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -131.205434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.205434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.205434 (E_RNA) where: Base-Base interactions energy: -43.861 where: short stacking energy: -43.861 Base-Backbone interact. energy: 0.793 local terms energy: -88.137609 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -8.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -104.840163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.840163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.840163 (E_RNA) where: Base-Base interactions energy: -44.259 where: short stacking energy: -34.117 Base-Backbone interact. energy: -0.259 local terms energy: -60.321247 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -6.979 tors. eta vs tors. theta energy: 8.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -97.004677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.004677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.004677 (E_RNA) where: Base-Base interactions energy: -34.939 where: short stacking energy: -28.634 Base-Backbone interact. energy: -1.393 local terms energy: -60.672292 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -18.481 flat angles P-C4'-P energy: -8.619 tors. eta vs tors. theta energy: 4.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -245.433040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.433040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.433040 (E_RNA) where: Base-Base interactions energy: -131.144 where: short stacking energy: -62.202 Base-Backbone interact. energy: -1.141 local terms energy: -113.147745 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -22.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -181.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.800422 (E_RNA) where: Base-Base interactions energy: -90.877 where: short stacking energy: -47.167 Base-Backbone interact. energy: -0.088 local terms energy: -90.835210 where: bonds (distance) C4'-P energy: -17.729 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -252.005401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.005401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.005401 (E_RNA) where: Base-Base interactions energy: -150.440 where: short stacking energy: -67.568 Base-Backbone interact. energy: -0.664 local terms energy: -100.901722 where: bonds (distance) C4'-P energy: -24.575 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -21.146 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -17.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -167.108424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.108424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.108424 (E_RNA) where: Base-Base interactions energy: -76.706 where: short stacking energy: -38.662 Base-Backbone interact. energy: -0.300 local terms energy: -90.102645 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -18.988 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -8.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -278.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043807 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.372 local terms energy: -101.271381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -224.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645073 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.030 local terms energy: -80.904121 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -130.200819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200819 (E_RNA) where: Base-Base interactions energy: -53.783 where: short stacking energy: -49.434 Base-Backbone interact. energy: -0.047 local terms energy: -76.371056 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -16.375 flat angles C4'-P-C4' energy: -17.333 flat angles P-C4'-P energy: -12.073 tors. eta vs tors. theta energy: -9.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -121.369667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.369667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.369667 (E_RNA) where: Base-Base interactions energy: -52.018 where: short stacking energy: -42.732 Base-Backbone interact. energy: -0.262 local terms energy: -69.089794 where: bonds (distance) C4'-P energy: -15.097 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -12.651 flat angles P-C4'-P energy: -8.099 tors. eta vs tors. theta energy: -10.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -0.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -261.067581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.067581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.067581 (E_RNA) where: Base-Base interactions energy: -150.569 where: short stacking energy: -95.245 Base-Backbone interact. energy: -0.006 local terms energy: -110.492912 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -230.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.646610 (E_RNA) where: Base-Base interactions energy: -131.198 where: short stacking energy: -79.511 Base-Backbone interact. energy: -0.167 local terms energy: -99.281364 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -19.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -225.001397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.001397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.001397 (E_RNA) where: Base-Base interactions energy: -129.502 where: short stacking energy: -80.707 Base-Backbone interact. energy: -0.272 local terms energy: -95.227450 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.582 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -17.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398106 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.885 local terms energy: -105.962781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -161.427895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.427895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.427895 (E_RNA) where: Base-Base interactions energy: -82.318 where: short stacking energy: -56.842 Base-Backbone interact. energy: -0.182 local terms energy: -78.927725 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -17.948 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -8.284 tors. eta vs tors. theta energy: -12.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -258.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847561 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -74.591 Base-Backbone interact. energy: 0.339 local terms energy: -95.118455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -138.188173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.188173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.188173 (E_RNA) where: Base-Base interactions energy: -52.516 where: short stacking energy: -47.235 Base-Backbone interact. energy: -0.254 local terms energy: -85.418614 where: bonds (distance) C4'-P energy: -15.902 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -12.243 tors. eta vs tors. theta energy: -7.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -1.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -109.485272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.485272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.485272 (E_RNA) where: Base-Base interactions energy: -44.649 where: short stacking energy: -41.906 Base-Backbone interact. energy: -0.246 local terms energy: -64.590249 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -15.522 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 0.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 tors. eta vs tors. theta energy: -0.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -262.645116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.645116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.645116 (E_RNA) where: Base-Base interactions energy: -151.698 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.628 local terms energy: -110.318919 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -26.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -247.219426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.219426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.219426 (E_RNA) where: Base-Base interactions energy: -140.621 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.224 local terms energy: -106.374935 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -21.903 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -23.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -350.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903384 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.126 local terms energy: -118.436309 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -208.455886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.455886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.455886 (E_RNA) where: Base-Base interactions energy: -123.994 where: short stacking energy: -56.078 Base-Backbone interact. energy: -0.913 local terms energy: -83.548977 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -18.485 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -9.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -288.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533187 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.649 local terms energy: -98.713940 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -164.749374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.749374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.749374 (E_RNA) where: Base-Base interactions energy: -78.442 where: short stacking energy: -44.747 Base-Backbone interact. energy: -0.253 local terms energy: -86.054786 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -11.518 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -14.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -5.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -134.033338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.033338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.033338 (E_RNA) where: Base-Base interactions energy: -53.245 where: short stacking energy: -53.008 Base-Backbone interact. energy: -0.221 local terms energy: -80.567460 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -17.598 flat angles C4'-P-C4' energy: -15.935 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -14.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -111.237764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.237764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.237764 (E_RNA) where: Base-Base interactions energy: -41.428 where: short stacking energy: -17.043 Base-Backbone interact. energy: -0.316 local terms energy: -69.494253 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -14.820 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: 2.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -257.763614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.763614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.763614 (E_RNA) where: Base-Base interactions energy: -150.448 where: short stacking energy: -82.850 Base-Backbone interact. energy: -0.144 local terms energy: -107.172088 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -25.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -339.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059741 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.006 local terms energy: -119.580983 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -34.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -211.926031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.926031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.926031 (E_RNA) where: Base-Base interactions energy: -109.940 where: short stacking energy: -73.850 Base-Backbone interact. energy: -0.090 local terms energy: -101.895397 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -20.833 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063618 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.013 local terms energy: -112.668498 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -195.484183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.484183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.484183 (E_RNA) where: Base-Base interactions energy: -103.036 where: short stacking energy: -59.525 Base-Backbone interact. energy: -0.424 local terms energy: -92.023676 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -21.253 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -12.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -151.310258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.310258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.310258 (E_RNA) where: Base-Base interactions energy: -72.535 where: short stacking energy: -43.601 Base-Backbone interact. energy: -0.624 local terms energy: -78.151821 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -20.682 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: -6.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -116.748781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.748781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.748781 (E_RNA) where: Base-Base interactions energy: -34.621 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.130 local terms energy: -81.998687 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -12.173 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -110.422752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.422752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.422752 (E_RNA) where: Base-Base interactions energy: -39.426 where: short stacking energy: -34.557 Base-Backbone interact. energy: -0.234 local terms energy: -70.762293 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -18.173 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -11.124 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -334.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746939 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -87.811 Base-Backbone interact. energy: 0.338 local terms energy: -115.302044 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -246.070731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.070731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.070731 (E_RNA) where: Base-Base interactions energy: -148.115 where: short stacking energy: -81.080 Base-Backbone interact. energy: -0.351 local terms energy: -97.604772 where: bonds (distance) C4'-P energy: -16.232 bonds (distance) P-C4' energy: -19.842 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -20.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -366.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825861 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.811 Base-Backbone interact. energy: 0.742 local terms energy: -116.650665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -164.716507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.716507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.716507 (E_RNA) where: Base-Base interactions energy: -81.861 where: short stacking energy: -55.949 Base-Backbone interact. energy: -1.491 local terms energy: -81.365133 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: -12.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -117.673139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.673139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.673139 (E_RNA) where: Base-Base interactions energy: -38.560 where: short stacking energy: -29.453 Base-Backbone interact. energy: -0.557 local terms energy: -78.555206 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -20.156 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -143.915696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.915696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.915696 (E_RNA) where: Base-Base interactions energy: -56.912 where: short stacking energy: -48.569 Base-Backbone interact. energy: -0.728 local terms energy: -86.275884 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -12.586 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: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -118.991214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.991214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.991214 (E_RNA) where: Base-Base interactions energy: -38.963 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.149 local terms energy: -79.879167 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -7.851 tors. eta vs tors. theta energy: -5.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -114.255673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.255673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.255673 (E_RNA) where: Base-Base interactions energy: -47.180 where: short stacking energy: -34.758 Base-Backbone interact. energy: -1.016 local terms energy: -66.060121 where: bonds (distance) C4'-P energy: -14.346 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -7.238 tors. eta vs tors. theta energy: -3.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -358.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667260 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.042 local terms energy: -127.261224 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -375.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.019 local terms energy: -118.087851 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -255.112635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.112635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.112635 (E_RNA) where: Base-Base interactions energy: -154.975 where: short stacking energy: -66.503 Base-Backbone interact. energy: -0.380 local terms energy: -99.757041 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -18.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -221.008556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.008556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.008556 (E_RNA) where: Base-Base interactions energy: -123.352 where: short stacking energy: -65.251 Base-Backbone interact. energy: -0.767 local terms energy: -96.888828 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -9.162 tors. eta vs tors. theta energy: -14.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -203.726264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.726264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.726264 (E_RNA) where: Base-Base interactions energy: -125.998 where: short stacking energy: -59.598 Base-Backbone interact. energy: 1.157 local terms energy: -78.885271 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -9.565 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -9.931 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: 9 Temperature: 1.150000 Total energy: -135.305137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.305137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.305137 (E_RNA) where: Base-Base interactions energy: -49.677 where: short stacking energy: -47.608 Base-Backbone interact. energy: -0.316 local terms energy: -85.311977 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -14.597 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: 7, replica: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -129.007231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.007231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.007231 (E_RNA) where: Base-Base interactions energy: -71.676 where: short stacking energy: -27.765 Base-Backbone interact. energy: -0.856 local terms energy: -56.474692 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -13.475 flat angles C4'-P-C4' energy: -16.561 flat angles P-C4'-P energy: -8.751 tors. eta vs tors. theta energy: 1.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -110.625074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.625074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.625074 (E_RNA) where: Base-Base interactions energy: -40.791 where: short stacking energy: -38.574 Base-Backbone interact. energy: 0.001 local terms energy: -69.835173 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -0.623 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: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -115.040230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.040230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.040230 (E_RNA) where: Base-Base interactions energy: -53.515 where: short stacking energy: -52.479 Base-Backbone interact. energy: 0.932 local terms energy: -62.457193 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -6.313 tors. eta vs tors. theta energy: -5.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -356.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.750243 (E_RNA) where: Base-Base interactions energy: -236.028 where: short stacking energy: -106.876 Base-Backbone interact. energy: -0.891 local terms energy: -119.831462 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -21.272 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -392.897226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.897226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.897226 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -117.197 Base-Backbone interact. energy: -0.041 local terms energy: -127.597463 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -35.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -235.792881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.792881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.792881 (E_RNA) where: Base-Base interactions energy: -141.340 where: short stacking energy: -73.714 Base-Backbone interact. energy: -1.283 local terms energy: -93.170104 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -22.132 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -15.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -198.829560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829560 (E_RNA) where: Base-Base interactions energy: -102.952 where: short stacking energy: -58.459 Base-Backbone interact. energy: -0.513 local terms energy: -95.364860 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -18.582 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -7.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -227.689154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.689154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.689154 (E_RNA) where: Base-Base interactions energy: -148.801 where: short stacking energy: -62.942 Base-Backbone interact. energy: 0.332 local terms energy: -79.220287 where: bonds (distance) C4'-P energy: -14.755 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -8.267 tors. eta vs tors. theta energy: -15.371 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -144.653515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.653515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.653515 (E_RNA) where: Base-Base interactions energy: -64.471 where: short stacking energy: -48.610 Base-Backbone interact. energy: 0.056 local terms energy: -80.238502 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.599 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -8.326 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -165.282025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.282025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.282025 (E_RNA) where: Base-Base interactions energy: -86.085 where: short stacking energy: -53.422 Base-Backbone interact. energy: -0.155 local terms energy: -79.042327 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -21.553 flat angles C4'-P-C4' energy: -21.282 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -144.594447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.594447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.594447 (E_RNA) where: Base-Base interactions energy: -77.415 where: short stacking energy: -44.038 Base-Backbone interact. energy: -0.331 local terms energy: -66.849023 where: bonds (distance) C4'-P energy: -13.770 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -14.500 flat angles P-C4'-P energy: -11.798 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: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -127.361353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.361353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.361353 (E_RNA) where: Base-Base interactions energy: -45.860 where: short stacking energy: -34.482 Base-Backbone interact. energy: 0.202 local terms energy: -81.703687 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -9.016 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -111.685850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.685850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.685850 (E_RNA) where: Base-Base interactions energy: -45.938 where: short stacking energy: -37.670 Base-Backbone interact. energy: -1.642 local terms energy: -64.106247 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -9.763 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: 2.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -366.157964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.157964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.157964 (E_RNA) where: Base-Base interactions energy: -245.815 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.978 local terms energy: -119.365412 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -27.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -384.108712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108712 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -116.331 Base-Backbone interact. energy: -0.643 local terms energy: -114.891079 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -17.047 flat angles C4'-P-C4' energy: -23.543 flat angles P-C4'-P energy: -20.346 tors. eta vs tors. theta energy: -34.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -245.424753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.424753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.424753 (E_RNA) where: Base-Base interactions energy: -147.975 where: short stacking energy: -78.564 Base-Backbone interact. energy: -0.064 local terms energy: -97.386469 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -18.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -242.775604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.775604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.775604 (E_RNA) where: Base-Base interactions energy: -147.408 where: short stacking energy: -77.214 Base-Backbone interact. energy: -0.061 local terms energy: -95.307151 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.485 tors. eta vs tors. theta energy: -13.606 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: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -184.538705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.538705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.538705 (E_RNA) where: Base-Base interactions energy: -89.530 where: short stacking energy: -54.118 Base-Backbone interact. energy: -0.129 local terms energy: -94.880269 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -23.553 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -11.871 tors. eta vs tors. theta energy: -13.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -163.460568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.460568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.460568 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -44.608 Base-Backbone interact. energy: 0.199 local terms energy: -94.385254 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -7.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -128.272335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.272335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.272335 (E_RNA) where: Base-Base interactions energy: -52.745 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.338 local terms energy: -75.188512 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -16.690 flat angles P-C4'-P energy: -14.767 tors. eta vs tors. theta energy: 1.322 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: 8 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -129.636437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.636437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.636437 (E_RNA) where: Base-Base interactions energy: -60.165 where: short stacking energy: -33.741 Base-Backbone interact. energy: -0.189 local terms energy: -69.281900 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -4.405 tors. eta vs tors. theta energy: 0.675 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: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -128.411631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.411631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.411631 (E_RNA) where: Base-Base interactions energy: -46.870 where: short stacking energy: -37.926 Base-Backbone interact. energy: -0.126 local terms energy: -81.416347 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -15.994 tors. eta vs tors. theta energy: -7.748 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: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -116.399790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.399790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.399790 (E_RNA) where: Base-Base interactions energy: -47.804 where: short stacking energy: -38.282 Base-Backbone interact. energy: 1.158 local terms energy: -69.753473 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -19.240 flat angles C4'-P-C4' energy: -13.831 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: 0.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -385.021084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.021084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.021084 (E_RNA) where: Base-Base interactions energy: -257.368 where: short stacking energy: -115.680 Base-Backbone interact. energy: -0.095 local terms energy: -127.557713 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.943 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -360.859020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.859020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.859020 (E_RNA) where: Base-Base interactions energy: -237.715 where: short stacking energy: -97.603 Base-Backbone interact. energy: -1.036 local terms energy: -122.108284 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -26.791 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -263.800318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.800318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.800318 (E_RNA) where: Base-Base interactions energy: -167.500 where: short stacking energy: -84.696 Base-Backbone interact. energy: -0.086 local terms energy: -96.214254 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -13.936 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: 4, replica: 2 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -223.235286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.235286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.235286 (E_RNA) where: Base-Base interactions energy: -136.576 where: short stacking energy: -66.673 Base-Backbone interact. energy: -0.661 local terms energy: -85.998215 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: -14.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -190.089152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.089152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.089152 (E_RNA) where: Base-Base interactions energy: -100.014 where: short stacking energy: -42.322 Base-Backbone interact. energy: 1.010 local terms energy: -91.084699 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -21.218 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -9.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -139.480996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.480996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.480996 (E_RNA) where: Base-Base interactions energy: -69.686 where: short stacking energy: -37.731 Base-Backbone interact. energy: -0.035 local terms energy: -69.759650 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.381 flat angles C4'-P-C4' energy: -17.772 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -3.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -135.097125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.097125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.097125 (E_RNA) where: Base-Base interactions energy: -49.594 where: short stacking energy: -46.129 Base-Backbone interact. energy: 0.245 local terms energy: -85.748471 where: bonds (distance) C4'-P energy: -17.883 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -12.810 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -145.432158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.432158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.432158 (E_RNA) where: Base-Base interactions energy: -82.992 where: short stacking energy: -48.549 Base-Backbone interact. energy: 2.087 local terms energy: -64.527238 where: bonds (distance) C4'-P energy: -14.326 bonds (distance) P-C4' energy: -16.115 flat angles C4'-P-C4' energy: -21.233 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -123.221048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.221048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.221048 (E_RNA) where: Base-Base interactions energy: -38.293 where: short stacking energy: -35.647 Base-Backbone interact. energy: -0.111 local terms energy: -84.817476 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -18.617 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -14.711 tors. eta vs tors. theta energy: -9.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -109.511342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.511342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.511342 (E_RNA) where: Base-Base interactions energy: -35.398 where: short stacking energy: -25.491 Base-Backbone interact. energy: 2.386 local terms energy: -76.499242 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -15.896 flat angles P-C4'-P energy: -11.476 tors. eta vs tors. theta energy: -0.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -385.233655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.233655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.233655 (E_RNA) where: Base-Base interactions energy: -254.749 where: short stacking energy: -116.103 Base-Backbone interact. energy: -0.228 local terms energy: -130.256942 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -358.048516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048516 (E_RNA) where: Base-Base interactions energy: -246.660 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.187 local terms energy: -111.201550 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -18.361 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -33.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -229.643154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.643154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.643154 (E_RNA) where: Base-Base interactions energy: -120.100 where: short stacking energy: -81.857 Base-Backbone interact. energy: -0.069 local terms energy: -109.474415 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -19.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -232.890952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.890952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.890952 (E_RNA) where: Base-Base interactions energy: -149.150 where: short stacking energy: -65.936 Base-Backbone interact. energy: -0.578 local terms energy: -83.162923 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -20.310 flat angles C4'-P-C4' energy: -19.610 flat angles P-C4'-P energy: -10.488 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -201.222522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.222522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.222522 (E_RNA) where: Base-Base interactions energy: -115.662 where: short stacking energy: -63.616 Base-Backbone interact. energy: -0.051 local terms energy: -85.509410 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -13.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -156.636192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.636192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.636192 (E_RNA) where: Base-Base interactions energy: -66.709 where: short stacking energy: -56.761 Base-Backbone interact. energy: -0.102 local terms energy: -89.825314 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -9.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -135.038196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.038196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.038196 (E_RNA) where: Base-Base interactions energy: -58.863 where: short stacking energy: -44.013 Base-Backbone interact. energy: -1.470 local terms energy: -74.705254 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.528 flat angles C4'-P-C4' energy: -17.135 flat angles P-C4'-P energy: -8.803 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: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -121.540505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.540505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.540505 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -37.033 Base-Backbone interact. energy: -0.255 local terms energy: -81.815998 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -15.690 flat angles P-C4'-P energy: -12.076 tors. eta vs tors. theta energy: -4.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -117.723826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.723826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.723826 (E_RNA) where: Base-Base interactions energy: -44.618 where: short stacking energy: -43.292 Base-Backbone interact. energy: 1.656 local terms energy: -74.761964 where: bonds (distance) C4'-P energy: -14.234 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -12.825 tors. eta vs tors. theta energy: -8.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -110.945429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.945429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.945429 (E_RNA) where: Base-Base interactions energy: -33.667 where: short stacking energy: -30.049 Base-Backbone interact. energy: 3.008 local terms energy: -80.286105 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -13.606 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -395.260495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.260495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.260495 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -124.032 Base-Backbone interact. energy: -0.942 local terms energy: -136.533653 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -355.499636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.499636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.499636 (E_RNA) where: Base-Base interactions energy: -237.425 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.019 local terms energy: -118.055747 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -13.690 tors. eta vs tors. theta energy: -32.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -259.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.879563 (E_RNA) where: Base-Base interactions energy: -151.824 where: short stacking energy: -79.669 Base-Backbone interact. energy: -0.162 local terms energy: -107.893724 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -20.783 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -24.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -237.105934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.105934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.105934 (E_RNA) where: Base-Base interactions energy: -145.607 where: short stacking energy: -71.380 Base-Backbone interact. energy: -0.519 local terms energy: -90.979844 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -19.519 flat angles C4'-P-C4' energy: -17.531 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -18.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -204.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.498871 (E_RNA) where: Base-Base interactions energy: -118.996 where: short stacking energy: -64.227 Base-Backbone interact. energy: -0.834 local terms energy: -84.668192 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.348 tors. eta vs tors. theta energy: -15.222 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: 8 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -150.633636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.633636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.633636 (E_RNA) where: Base-Base interactions energy: -71.855 where: short stacking energy: -60.055 Base-Backbone interact. energy: -0.027 local terms energy: -78.751240 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -8.266 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: 7, replica: 4 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -149.092153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.092153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.092153 (E_RNA) where: Base-Base interactions energy: -59.902 where: short stacking energy: -59.902 Base-Backbone interact. energy: -0.135 local terms energy: -89.055970 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -14.374 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: 8, replica: 9 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -130.457873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.457873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.457873 (E_RNA) where: Base-Base interactions energy: -51.167 where: short stacking energy: -50.787 Base-Backbone interact. energy: 0.252 local terms energy: -79.542856 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -17.774 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -7.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -111.727517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.727517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.727517 (E_RNA) where: Base-Base interactions energy: -40.627 where: short stacking energy: -40.627 Base-Backbone interact. energy: -0.204 local terms energy: -70.896546 where: bonds (distance) C4'-P energy: -16.698 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -13.897 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -0.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -113.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.302667 (E_RNA) where: Base-Base interactions energy: -38.801 where: short stacking energy: -38.801 Base-Backbone interact. energy: -0.149 local terms energy: -74.352958 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -10.331 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -4.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -393.752605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.752605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.752605 (E_RNA) where: Base-Base interactions energy: -260.585 where: short stacking energy: -123.314 Base-Backbone interact. energy: -0.858 local terms energy: -132.310064 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -38.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -347.635087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.635087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.635087 (E_RNA) where: Base-Base interactions energy: -224.912 where: short stacking energy: -94.323 Base-Backbone interact. energy: -0.134 local terms energy: -122.589410 where: bonds (distance) C4'-P energy: -24.603 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -27.611 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -255.820225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.820225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.820225 (E_RNA) where: Base-Base interactions energy: -156.013 where: short stacking energy: -86.346 Base-Backbone interact. energy: -0.074 local terms energy: -99.732477 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.436 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -19.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -210.841013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.841013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841013 (E_RNA) where: Base-Base interactions energy: -119.512 where: short stacking energy: -69.850 Base-Backbone interact. energy: 1.130 local terms energy: -92.459270 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -22.354 flat angles C4'-P-C4' energy: -20.189 flat angles P-C4'-P energy: -8.050 tors. eta vs tors. theta energy: -18.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -230.000617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.000617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.000617 (E_RNA) where: Base-Base interactions energy: -140.021 where: short stacking energy: -77.533 Base-Backbone interact. energy: -0.284 local terms energy: -89.696575 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -17.819 flat angles C4'-P-C4' energy: -14.977 flat angles P-C4'-P energy: -15.676 tors. eta vs tors. theta energy: -17.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -147.399340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.399340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.399340 (E_RNA) where: Base-Base interactions energy: -68.114 where: short stacking energy: -49.453 Base-Backbone interact. energy: -0.098 local terms energy: -79.187486 where: bonds (distance) C4'-P energy: -18.220 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -22.942 flat angles P-C4'-P energy: -10.830 tors. eta vs tors. theta energy: -4.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -126.721748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721748 (E_RNA) where: Base-Base interactions energy: -52.239 where: short stacking energy: -24.874 Base-Backbone interact. energy: -0.417 local terms energy: -74.066007 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -21.929 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -10.439 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: 8, replica: 10 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -123.698060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.698060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.698060 (E_RNA) where: Base-Base interactions energy: -42.796 where: short stacking energy: -30.099 Base-Backbone interact. energy: -0.580 local terms energy: -80.321949 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -3.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -107.065089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.065089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.065089 (E_RNA) where: Base-Base interactions energy: -37.729 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.372 local terms energy: -68.964664 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -21.927 flat angles C4'-P-C4' energy: -13.686 flat angles P-C4'-P energy: -12.185 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: 6 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -106.581278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.581278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.581278 (E_RNA) where: Base-Base interactions energy: -41.661 where: short stacking energy: -17.572 Base-Backbone interact. energy: -0.582 local terms energy: -64.337675 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -15.744 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: 8.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -364.750389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.750389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.750389 (E_RNA) where: Base-Base interactions energy: -245.423 where: short stacking energy: -98.145 Base-Backbone interact. energy: -1.212 local terms energy: -118.115377 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -14.021 tors. eta vs tors. theta energy: -33.182 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -388.558704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.558704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.558704 (E_RNA) where: Base-Base interactions energy: -269.887 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.010 local terms energy: -118.662072 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -12.833 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: 3, replica: 2 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -253.651620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.651620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.651620 (E_RNA) where: Base-Base interactions energy: -164.254 where: short stacking energy: -65.058 Base-Backbone interact. energy: -0.239 local terms energy: -89.158333 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -22.573 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -10.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -262.626147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.626147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.626147 (E_RNA) where: Base-Base interactions energy: -163.239 where: short stacking energy: -81.817 Base-Backbone interact. energy: -0.377 local terms energy: -99.009624 where: bonds (distance) C4'-P energy: -20.204 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -21.458 flat angles P-C4'-P energy: -13.439 tors. eta vs tors. theta energy: -23.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -233.440682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.440682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.440682 (E_RNA) where: Base-Base interactions energy: -142.363 where: short stacking energy: -84.622 Base-Backbone interact. energy: -0.255 local terms energy: -90.822965 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -18.149 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -12.730 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: 6, replica: 8 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -149.134982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.134982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.134982 (E_RNA) where: Base-Base interactions energy: -72.359 where: short stacking energy: -46.403 Base-Backbone interact. energy: -0.169 local terms energy: -76.606688 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -8.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -150.564390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.564390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.564390 (E_RNA) where: Base-Base interactions energy: -79.562 where: short stacking energy: -50.373 Base-Backbone interact. energy: 0.691 local terms energy: -71.693445 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: -7.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -124.314645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.314645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.314645 (E_RNA) where: Base-Base interactions energy: -62.420 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.079 local terms energy: -61.815985 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -15.736 flat angles C4'-P-C4' energy: -16.793 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -0.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -124.969776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.969776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.969776 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -41.877 Base-Backbone interact. energy: -0.120 local terms energy: -77.829723 where: bonds (distance) C4'-P energy: -17.914 bonds (distance) P-C4' energy: -21.912 flat angles C4'-P-C4' energy: -16.995 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -102.854280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.854280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.854280 (E_RNA) where: Base-Base interactions energy: -32.915 where: short stacking energy: -27.504 Base-Backbone interact. energy: 1.976 local terms energy: -71.914853 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -9.293 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: 1, replica: 5 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -359.892330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.892330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.892330 (E_RNA) where: Base-Base interactions energy: -242.810 where: short stacking energy: -98.647 Base-Backbone interact. energy: -0.424 local terms energy: -116.657554 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -28.906 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: 7 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -392.818532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.818532 (E_RNA) where: Base-Base interactions energy: -271.600 where: short stacking energy: -124.870 Base-Backbone interact. energy: -0.002 local terms energy: -121.216640 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -269.321981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.321981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.321981 (E_RNA) where: Base-Base interactions energy: -170.148 where: short stacking energy: -74.516 Base-Backbone interact. energy: -0.346 local terms energy: -98.828480 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -20.280 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -246.801946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.801946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.801946 (E_RNA) where: Base-Base interactions energy: -150.010 where: short stacking energy: -81.453 Base-Backbone interact. energy: -0.115 local terms energy: -96.677039 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -19.737 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: 5, replica: 3 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -219.992296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.992296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.992296 (E_RNA) where: Base-Base interactions energy: -134.557 where: short stacking energy: -74.464 Base-Backbone interact. energy: 0.041 local terms energy: -85.476367 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -15.555 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -18.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -188.040832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.040832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.040832 (E_RNA) where: Base-Base interactions energy: -110.645 where: short stacking energy: -54.934 Base-Backbone interact. energy: 0.718 local terms energy: -78.113621 where: bonds (distance) C4'-P energy: -13.871 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -18.642 flat angles P-C4'-P energy: -14.844 tors. eta vs tors. theta energy: -11.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -164.207763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.207763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.207763 (E_RNA) where: Base-Base interactions energy: -81.999 where: short stacking energy: -37.913 Base-Backbone interact. energy: -0.548 local terms energy: -81.661000 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: 2.786 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: 9 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -130.402348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.402348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.402348 (E_RNA) where: Base-Base interactions energy: -52.540 where: short stacking energy: -43.476 Base-Backbone interact. energy: 0.011 local terms energy: -77.873834 where: bonds (distance) C4'-P energy: -15.370 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -14.117 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -146.816709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.816709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.816709 (E_RNA) where: Base-Base interactions energy: -63.683 where: short stacking energy: -48.084 Base-Backbone interact. energy: -0.279 local terms energy: -82.854184 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.098 tors. eta vs tors. theta energy: -5.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -105.256851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.256851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.256851 (E_RNA) where: Base-Base interactions energy: -39.665 where: short stacking energy: -37.106 Base-Backbone interact. energy: -2.211 local terms energy: -63.380728 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -12.755 flat angles P-C4'-P energy: -9.305 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -377.717202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.717202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.717202 (E_RNA) where: Base-Base interactions energy: -252.163 where: short stacking energy: -114.917 Base-Backbone interact. energy: -0.235 local terms energy: -125.319074 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -24.430 flat angles P-C4'-P energy: -16.996 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: 2, replica: 5 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -348.972501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.972501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.972501 (E_RNA) where: Base-Base interactions energy: -237.980 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.173 local terms energy: -110.818813 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -25.750 flat angles C4'-P-C4' energy: -21.245 flat angles P-C4'-P energy: -10.742 tors. eta vs tors. theta energy: -29.192 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: 3, replica: 2 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -243.689412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.689412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.689412 (E_RNA) where: Base-Base interactions energy: -138.911 where: short stacking energy: -75.073 Base-Backbone interact. energy: -0.342 local terms energy: -104.435909 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -18.866 flat angles P-C4'-P energy: -18.841 tors. eta vs tors. theta energy: -21.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -256.636590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.636590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.636590 (E_RNA) where: Base-Base interactions energy: -162.720 where: short stacking energy: -87.897 Base-Backbone interact. energy: -0.173 local terms energy: -93.742980 where: bonds (distance) C4'-P energy: -15.168 bonds (distance) P-C4' energy: -18.917 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.162 tors. eta vs tors. theta energy: -23.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -216.741918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.741918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.741918 (E_RNA) where: Base-Base interactions energy: -131.664 where: short stacking energy: -56.664 Base-Backbone interact. energy: -0.110 local terms energy: -84.967935 where: bonds (distance) C4'-P energy: -20.288 bonds (distance) P-C4' energy: -18.933 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -13.379 tors. eta vs tors. theta energy: -13.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -198.955980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.955980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.955980 (E_RNA) where: Base-Base interactions energy: -114.652 where: short stacking energy: -66.175 Base-Backbone interact. energy: 1.239 local terms energy: -85.542758 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -23.909 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -18.641 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: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -128.301384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.301384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.301384 (E_RNA) where: Base-Base interactions energy: -54.014 where: short stacking energy: -24.881 Base-Backbone interact. energy: -1.373 local terms energy: -72.914219 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: 1.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -120.598399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.598399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.598399 (E_RNA) where: Base-Base interactions energy: -54.492 where: short stacking energy: -34.748 Base-Backbone interact. energy: -0.685 local terms energy: -65.420823 where: bonds (distance) C4'-P energy: -16.574 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -13.739 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -112.368587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.368587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.368587 (E_RNA) where: Base-Base interactions energy: -39.860 where: short stacking energy: -36.516 Base-Backbone interact. energy: -1.377 local terms energy: -71.131377 where: bonds (distance) C4'-P energy: -16.125 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -7.317 tors. eta vs tors. theta energy: -5.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -110.516518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.516518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.516518 (E_RNA) where: Base-Base interactions energy: -39.146 where: short stacking energy: -30.943 Base-Backbone interact. energy: -0.070 local terms energy: -71.300392 where: bonds (distance) C4'-P energy: -22.020 bonds (distance) P-C4' energy: -18.193 flat angles C4'-P-C4' energy: -13.011 flat angles P-C4'-P energy: -12.207 tors. eta vs tors. theta energy: -5.870 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: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -391.372487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.372487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.372487 (E_RNA) where: Base-Base interactions energy: -269.300 where: short stacking energy: -119.887 Base-Backbone interact. energy: -0.290 local terms energy: -121.782519 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -17.971 tors. eta vs tors. theta energy: -35.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -354.913151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.913151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.913151 (E_RNA) where: Base-Base interactions energy: -242.392 where: short stacking energy: -102.153 Base-Backbone interact. energy: -0.004 local terms energy: -112.517545 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -238.743740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.743740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.743740 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -78.334 Base-Backbone interact. energy: -0.123 local terms energy: -94.742468 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -12.443 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: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -226.276072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.276072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.276072 (E_RNA) where: Base-Base interactions energy: -123.508 where: short stacking energy: -71.826 Base-Backbone interact. energy: -0.201 local terms energy: -102.566875 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -17.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -219.991899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.991899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.991899 (E_RNA) where: Base-Base interactions energy: -128.209 where: short stacking energy: -62.495 Base-Backbone interact. energy: -1.470 local terms energy: -90.312756 where: bonds (distance) C4'-P energy: -20.556 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -7.981 tors. eta vs tors. theta energy: -18.126 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: 19 Temperature: 1.150000 Total energy: -197.902969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.902969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.902969 (E_RNA) where: Base-Base interactions energy: -113.240 where: short stacking energy: -55.053 Base-Backbone interact. energy: -0.181 local terms energy: -84.481913 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -16.726 flat angles P-C4'-P energy: -10.749 tors. eta vs tors. theta energy: -7.489 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -124.821512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.821512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.821512 (E_RNA) where: Base-Base interactions energy: -55.125 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.169 local terms energy: -69.527729 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -14.884 flat angles P-C4'-P energy: -6.065 tors. eta vs tors. theta energy: -2.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -121.454981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.454981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.454981 (E_RNA) where: Base-Base interactions energy: -43.969 where: short stacking energy: -41.042 Base-Backbone interact. energy: -0.064 local terms energy: -77.421693 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -19.040 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -4.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -114.361493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.361493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.361493 (E_RNA) where: Base-Base interactions energy: -37.361 where: short stacking energy: -30.128 Base-Backbone interact. energy: -1.427 local terms energy: -75.572915 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.963 flat angles P-C4'-P energy: -12.571 tors. eta vs tors. theta energy: 0.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -101.695440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.695440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.695440 (E_RNA) where: Base-Base interactions energy: -46.642 where: short stacking energy: -33.684 Base-Backbone interact. energy: -0.787 local terms energy: -54.266044 where: bonds (distance) C4'-P energy: -17.953 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -6.765 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: 2.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -369.160560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.160560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.160560 (E_RNA) where: Base-Base interactions energy: -237.968 where: short stacking energy: -105.129 Base-Backbone interact. energy: -0.250 local terms energy: -130.942862 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -387.304614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.304614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.304614 (E_RNA) where: Base-Base interactions energy: -271.367 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.074 local terms energy: -115.863184 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -17.152 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -14.121 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -241.819517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.819517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.819517 (E_RNA) where: Base-Base interactions energy: -144.128 where: short stacking energy: -62.640 Base-Backbone interact. energy: -0.386 local terms energy: -97.305131 where: bonds (distance) C4'-P energy: -21.608 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.384 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -12.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -240.557229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.557229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.557229 (E_RNA) where: Base-Base interactions energy: -133.411 where: short stacking energy: -80.342 Base-Backbone interact. energy: -0.083 local terms energy: -107.062990 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -19.352 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: 10 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -238.632858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.632858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.632858 (E_RNA) where: Base-Base interactions energy: -141.188 where: short stacking energy: -70.846 Base-Backbone interact. energy: 0.075 local terms energy: -97.519725 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -25.208 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -15.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -175.724368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.724368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.724368 (E_RNA) where: Base-Base interactions energy: -95.391 where: short stacking energy: -54.697 Base-Backbone interact. energy: -0.435 local terms energy: -79.898868 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -12.218 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -11.869 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: 20 Temperature: 1.200000 Total energy: -133.970194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.970194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.970194 (E_RNA) where: Base-Base interactions energy: -54.919 where: short stacking energy: -45.825 Base-Backbone interact. energy: -0.073 local terms energy: -78.977680 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -13.851 flat angles P-C4'-P energy: -12.021 tors. eta vs tors. theta energy: -9.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -123.006275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.006275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.006275 (E_RNA) where: Base-Base interactions energy: -50.756 where: short stacking energy: -41.459 Base-Backbone interact. energy: -1.140 local terms energy: -71.109672 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.850 flat angles P-C4'-P energy: -9.263 tors. eta vs tors. theta energy: -3.394 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -123.330442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.330442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.330442 (E_RNA) where: Base-Base interactions energy: -47.160 where: short stacking energy: -36.857 Base-Backbone interact. energy: -0.108 local terms energy: -76.062488 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -16.075 flat angles P-C4'-P energy: -10.299 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -112.819412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.819412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.819412 (E_RNA) where: Base-Base interactions energy: -37.005 where: short stacking energy: -29.635 Base-Backbone interact. energy: 0.210 local terms energy: -76.024190 where: bonds (distance) C4'-P energy: -21.443 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -20.660 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -2.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -349.535699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.535699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.535699 (E_RNA) where: Base-Base interactions energy: -234.367 where: short stacking energy: -98.711 Base-Backbone interact. energy: -0.002 local terms energy: -115.167444 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -16.534 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: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -379.031714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.031714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.031714 (E_RNA) where: Base-Base interactions energy: -255.418 where: short stacking energy: -108.722 Base-Backbone interact. energy: 0.281 local terms energy: -123.894332 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -19.029 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: 3, replica: 2 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -262.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.012493 (E_RNA) where: Base-Base interactions energy: -179.253 where: short stacking energy: -81.001 Base-Backbone interact. energy: -1.001 local terms energy: -81.757866 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -20.340 flat angles P-C4'-P energy: -7.901 tors. eta vs tors. theta energy: -12.884 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: 4, replica: 10 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -254.141254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.141254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.141254 (E_RNA) where: Base-Base interactions energy: -151.870 where: short stacking energy: -81.406 Base-Backbone interact. energy: -0.177 local terms energy: -102.094808 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -21.400 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -220.525906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.525906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.525906 (E_RNA) where: Base-Base interactions energy: -135.667 where: short stacking energy: -64.661 Base-Backbone interact. energy: 0.752 local terms energy: -85.611501 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -22.518 flat angles P-C4'-P energy: -6.394 tors. eta vs tors. theta energy: -12.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -148.874646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.874646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.874646 (E_RNA) where: Base-Base interactions energy: -61.659 where: short stacking energy: -48.831 Base-Backbone interact. energy: 0.651 local terms energy: -87.866429 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -7.982 tors. eta vs tors. theta energy: -14.322 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: 7, replica: 4 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -141.044171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.044171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.044171 (E_RNA) where: Base-Base interactions energy: -48.002 where: short stacking energy: -50.202 Base-Backbone interact. energy: -0.178 local terms energy: -92.864233 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -10.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -112.537592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.537592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.537592 (E_RNA) where: Base-Base interactions energy: -49.090 where: short stacking energy: -41.880 Base-Backbone interact. energy: -0.821 local terms energy: -62.625980 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -9.908 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: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -109.449965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.449965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.449965 (E_RNA) where: Base-Base interactions energy: -37.387 where: short stacking energy: -33.746 Base-Backbone interact. energy: 0.610 local terms energy: -72.673656 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -6.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -127.612979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.612979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.612979 (E_RNA) where: Base-Base interactions energy: -47.089 where: short stacking energy: -40.625 Base-Backbone interact. energy: -0.318 local terms energy: -80.206336 where: bonds (distance) C4'-P energy: -19.580 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -5.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -400.646878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.646878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.646878 (E_RNA) where: Base-Base interactions energy: -271.228 where: short stacking energy: -119.577 Base-Backbone interact. energy: -0.671 local terms energy: -128.748103 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -37.065 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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -346.578093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.578093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.578093 (E_RNA) where: Base-Base interactions energy: -232.862 where: short stacking energy: -101.878 Base-Backbone interact. energy: -1.275 local terms energy: -112.441356 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -12.143 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: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -260.383595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.383595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.383595 (E_RNA) where: Base-Base interactions energy: -150.575 where: short stacking energy: -78.719 Base-Backbone interact. energy: -0.609 local terms energy: -109.199552 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -20.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -259.966772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.966772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.966772 (E_RNA) where: Base-Base interactions energy: -167.550 where: short stacking energy: -75.513 Base-Backbone interact. energy: -0.580 local terms energy: -91.836849 where: bonds (distance) C4'-P energy: -15.943 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -21.369 flat angles P-C4'-P energy: -14.855 tors. eta vs tors. theta energy: -17.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -206.301471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.301471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.301471 (E_RNA) where: Base-Base interactions energy: -105.509 where: short stacking energy: -60.051 Base-Backbone interact. energy: -0.170 local terms energy: -100.622672 where: bonds (distance) C4'-P energy: -17.698 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -15.957 tors. eta vs tors. theta energy: -16.530 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: 3 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -197.634627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.634627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.634627 (E_RNA) where: Base-Base interactions energy: -113.524 where: short stacking energy: -63.547 Base-Backbone interact. energy: -0.525 local terms energy: -83.586099 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: -16.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -128.432531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.432531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.432531 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -40.676 Base-Backbone interact. energy: 1.208 local terms energy: -75.535131 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -14.882 flat angles P-C4'-P energy: -12.483 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: 8, replica: 4 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -118.888294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.888294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.888294 (E_RNA) where: Base-Base interactions energy: -42.422 where: short stacking energy: -25.596 Base-Backbone interact. energy: -0.920 local terms energy: -75.546635 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -19.585 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -6.976 tors. eta vs tors. theta energy: -4.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -110.621393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.621393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.621393 (E_RNA) where: Base-Base interactions energy: -42.332 where: short stacking energy: -32.029 Base-Backbone interact. energy: -0.547 local terms energy: -67.741769 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -22.762 flat angles C4'-P-C4' energy: -14.329 flat angles P-C4'-P energy: -11.463 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: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -119.613935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.613935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.613935 (E_RNA) where: Base-Base interactions energy: -48.573 where: short stacking energy: -41.810 Base-Backbone interact. energy: 0.695 local terms energy: -71.736684 where: bonds (distance) C4'-P energy: -15.268 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.569 flat angles P-C4'-P energy: -12.716 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: 1, replica: 7 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -397.747948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.747948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.747948 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -125.770 Base-Backbone interact. energy: -0.170 local terms energy: -130.525081 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -25.459 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -39.853 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: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -344.854235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.854235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.854235 (E_RNA) where: Base-Base interactions energy: -232.659 where: short stacking energy: -92.518 Base-Backbone interact. energy: -0.015 local terms energy: -112.180641 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -26.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -271.333420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.333420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.333420 (E_RNA) where: Base-Base interactions energy: -171.612 where: short stacking energy: -80.300 Base-Backbone interact. energy: -0.604 local terms energy: -99.117737 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -18.901 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: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -244.050364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.050364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.050364 (E_RNA) where: Base-Base interactions energy: -149.980 where: short stacking energy: -71.403 Base-Backbone interact. energy: -1.239 local terms energy: -92.831270 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.153 tors. eta vs tors. theta energy: -14.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -214.386598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.386598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.386598 (E_RNA) where: Base-Base interactions energy: -108.016 where: short stacking energy: -64.121 Base-Backbone interact. energy: 1.553 local terms energy: -107.922835 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -15.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -199.677540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.677540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.677540 (E_RNA) where: Base-Base interactions energy: -123.277 where: short stacking energy: -62.484 Base-Backbone interact. energy: 1.169 local terms energy: -77.569966 where: bonds (distance) C4'-P energy: -15.946 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -7.387 tors. eta vs tors. theta energy: -8.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -127.640360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.640360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.640360 (E_RNA) where: Base-Base interactions energy: -46.492 where: short stacking energy: -35.792 Base-Backbone interact. energy: -0.230 local terms energy: -80.918614 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -2.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -135.176525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.176525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.176525 (E_RNA) where: Base-Base interactions energy: -46.080 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.177 local terms energy: -88.919238 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -17.230 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -15.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -101.393216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.393216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.393216 (E_RNA) where: Base-Base interactions energy: -36.046 where: short stacking energy: -32.018 Base-Backbone interact. energy: -0.312 local terms energy: -65.035966 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.533 flat angles P-C4'-P energy: -10.006 tors. eta vs tors. theta energy: 4.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -113.160195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.160195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.160195 (E_RNA) where: Base-Base interactions energy: -54.529 where: short stacking energy: -39.566 Base-Backbone interact. energy: -0.460 local terms energy: -58.170934 where: bonds (distance) C4'-P energy: -14.724 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -12.367 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: 3.795 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: 1, replica: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -398.350266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.350266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.350266 (E_RNA) where: Base-Base interactions energy: -273.086 where: short stacking energy: -122.104 Base-Backbone interact. energy: -0.006 local terms energy: -125.257756 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -330.757695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.757695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.757695 (E_RNA) where: Base-Base interactions energy: -221.896 where: short stacking energy: -94.548 Base-Backbone interact. energy: -0.685 local terms energy: -108.176627 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -21.590 flat angles P-C4'-P energy: -10.625 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: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -300.968941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.968941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.968941 (E_RNA) where: Base-Base interactions energy: -196.074 where: short stacking energy: -83.947 Base-Backbone interact. energy: 0.077 local terms energy: -104.971863 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -20.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -268.687202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.687202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.687202 (E_RNA) where: Base-Base interactions energy: -175.658 where: short stacking energy: -84.689 Base-Backbone interact. energy: -0.312 local terms energy: -92.717390 where: bonds (distance) C4'-P energy: -16.938 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -15.461 flat angles P-C4'-P energy: -17.643 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: 5, replica: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -149.834201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.834201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.834201 (E_RNA) where: Base-Base interactions energy: -68.310 where: short stacking energy: -49.795 Base-Backbone interact. energy: 0.238 local terms energy: -81.761867 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.194 tors. eta vs tors. theta energy: -8.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -191.958166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.958166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.958166 (E_RNA) where: Base-Base interactions energy: -100.119 where: short stacking energy: -63.638 Base-Backbone interact. energy: -0.033 local terms energy: -91.805489 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -15.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -127.329188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.329188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.329188 (E_RNA) where: Base-Base interactions energy: -54.571 where: short stacking energy: -54.571 Base-Backbone interact. energy: 0.161 local terms energy: -72.918589 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -15.478 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -6.644 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: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -128.815396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.815396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.815396 (E_RNA) where: Base-Base interactions energy: -52.939 where: short stacking energy: -33.983 Base-Backbone interact. energy: -0.594 local terms energy: -75.283248 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -14.390 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -1.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -121.880500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.880500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.880500 (E_RNA) where: Base-Base interactions energy: -43.890 where: short stacking energy: -39.967 Base-Backbone interact. energy: -0.060 local terms energy: -77.930408 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: -4.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -114.999707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.999707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.999707 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -37.564 Base-Backbone interact. energy: -0.176 local terms energy: -75.353895 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -20.560 flat angles P-C4'-P energy: -12.877 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: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -386.880132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.880132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.880132 (E_RNA) where: Base-Base interactions energy: -258.950 where: short stacking energy: -112.072 Base-Backbone interact. energy: 0.307 local terms energy: -128.236970 where: bonds (distance) C4'-P energy: -24.640 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -27.247 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -34.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -337.837383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.837383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.837383 (E_RNA) where: Base-Base interactions energy: -224.296 where: short stacking energy: -91.645 Base-Backbone interact. energy: -0.428 local terms energy: -113.113090 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.528 tors. eta vs tors. theta energy: -24.800 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: 3, replica: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -295.490297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.490297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.490297 (E_RNA) where: Base-Base interactions energy: -201.695 where: short stacking energy: -86.366 Base-Backbone interact. energy: -0.713 local terms energy: -93.082815 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -17.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -279.064332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.064332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.064332 (E_RNA) where: Base-Base interactions energy: -169.697 where: short stacking energy: -84.884 Base-Backbone interact. energy: -0.564 local terms energy: -108.803036 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -20.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -173.439038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.439038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.439038 (E_RNA) where: Base-Base interactions energy: -89.073 where: short stacking energy: -51.375 Base-Backbone interact. energy: -0.423 local terms energy: -83.943234 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -21.971 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -4.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -180.332014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.332014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.332014 (E_RNA) where: Base-Base interactions energy: -89.925 where: short stacking energy: -56.278 Base-Backbone interact. energy: -0.335 local terms energy: -90.071933 where: bonds (distance) C4'-P energy: -23.431 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -19.872 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -15.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -135.779347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.779347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.779347 (E_RNA) where: Base-Base interactions energy: -70.639 where: short stacking energy: -42.571 Base-Backbone interact. energy: 0.582 local terms energy: -65.723024 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -9.279 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -133.501280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.501280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.501280 (E_RNA) where: Base-Base interactions energy: -54.047 where: short stacking energy: -41.370 Base-Backbone interact. energy: -0.538 local terms energy: -78.916481 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -21.318 flat angles P-C4'-P energy: -10.572 tors. eta vs tors. theta energy: -6.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -121.713505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.713505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.713505 (E_RNA) where: Base-Base interactions energy: -41.537 where: short stacking energy: -38.944 Base-Backbone interact. energy: -0.679 local terms energy: -79.497915 where: bonds (distance) C4'-P energy: -18.404 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -20.841 flat angles P-C4'-P energy: -12.622 tors. eta vs tors. theta energy: -3.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -107.653973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.653973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.653973 (E_RNA) where: Base-Base interactions energy: -38.374 where: short stacking energy: -30.133 Base-Backbone interact. energy: -0.870 local terms energy: -68.410242 where: bonds (distance) C4'-P energy: -18.241 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -10.033 tors. eta vs tors. theta energy: 2.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -381.186036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.186036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.186036 (E_RNA) where: Base-Base interactions energy: -256.511 where: short stacking energy: -117.610 Base-Backbone interact. energy: -0.000 local terms energy: -124.674301 where: bonds (distance) C4'-P energy: -21.888 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -26.939 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -37.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -348.045480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.045480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.045480 (E_RNA) where: Base-Base interactions energy: -236.793 where: short stacking energy: -92.702 Base-Backbone interact. energy: -0.373 local terms energy: -110.879255 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -30.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -308.002122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.002122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.002122 (E_RNA) where: Base-Base interactions energy: -200.083 where: short stacking energy: -75.566 Base-Backbone interact. energy: -2.164 local terms energy: -105.755586 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -20.090 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: 10 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -282.791558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.791558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.791558 (E_RNA) where: Base-Base interactions energy: -186.603 where: short stacking energy: -82.337 Base-Backbone interact. energy: -1.377 local terms energy: -94.812010 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -22.831 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -16.004 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: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -190.955207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.955207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.955207 (E_RNA) where: Base-Base interactions energy: -106.326 where: short stacking energy: -67.894 Base-Backbone interact. energy: 0.745 local terms energy: -85.374385 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -15.495 flat angles P-C4'-P energy: -12.035 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: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -156.975457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.975457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.975457 (E_RNA) where: Base-Base interactions energy: -78.144 where: short stacking energy: -37.090 Base-Backbone interact. energy: -1.056 local terms energy: -77.774941 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -22.616 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: 2.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -141.185165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.185165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.185165 (E_RNA) where: Base-Base interactions energy: -67.504 where: short stacking energy: -43.766 Base-Backbone interact. energy: -0.199 local terms energy: -73.481518 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -17.142 flat angles P-C4'-P energy: -9.397 tors. eta vs tors. theta energy: -4.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -127.022465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.022465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.022465 (E_RNA) where: Base-Base interactions energy: -45.777 where: short stacking energy: -34.349 Base-Backbone interact. energy: 0.313 local terms energy: -81.558974 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -16.101 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -5.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -106.979210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.979210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.979210 (E_RNA) where: Base-Base interactions energy: -42.603 where: short stacking energy: -37.964 Base-Backbone interact. energy: 0.674 local terms energy: -65.049657 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.009 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: -0.391 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: 10, replica: 6 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -107.489632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.489632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.489632 (E_RNA) where: Base-Base interactions energy: -33.581 where: short stacking energy: -30.016 Base-Backbone interact. energy: -0.781 local terms energy: -73.127612 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -21.701 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: 1.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -392.335890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.335890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.335890 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -119.884 Base-Backbone interact. energy: -0.003 local terms energy: -121.482619 where: bonds (distance) C4'-P energy: -19.337 bonds (distance) P-C4' energy: -20.776 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -346.756649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.756649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.756649 (E_RNA) where: Base-Base interactions energy: -242.407 where: short stacking energy: -100.129 Base-Backbone interact. energy: -0.285 local terms energy: -104.063859 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -24.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -315.485529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.485529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.485529 (E_RNA) where: Base-Base interactions energy: -215.951 where: short stacking energy: -78.232 Base-Backbone interact. energy: -1.471 local terms energy: -98.063750 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -22.772 flat angles P-C4'-P energy: -12.928 tors. eta vs tors. theta energy: -24.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -321.424115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.424115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.424115 (E_RNA) where: Base-Base interactions energy: -219.412 where: short stacking energy: -88.006 Base-Backbone interact. energy: -1.527 local terms energy: -100.485249 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -16.025 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -20.713 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: 2 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -195.554868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.554868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.554868 (E_RNA) where: Base-Base interactions energy: -103.283 where: short stacking energy: -62.287 Base-Backbone interact. energy: -0.117 local terms energy: -92.154507 where: bonds (distance) C4'-P energy: -16.079 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -16.346 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -150.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.217722 (E_RNA) where: Base-Base interactions energy: -69.455 where: short stacking energy: -47.881 Base-Backbone interact. energy: -0.998 local terms energy: -79.763880 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -16.459 flat angles C4'-P-C4' energy: -18.109 flat angles P-C4'-P energy: -19.043 tors. eta vs tors. theta energy: -4.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -136.582789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.582789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.582789 (E_RNA) where: Base-Base interactions energy: -55.024 where: short stacking energy: -52.579 Base-Backbone interact. energy: 1.208 local terms energy: -82.766953 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -24.684 flat angles P-C4'-P energy: -10.813 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -126.208621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.208621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.208621 (E_RNA) where: Base-Base interactions energy: -60.503 where: short stacking energy: -45.978 Base-Backbone interact. energy: -0.456 local terms energy: -65.250220 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -10.649 flat angles P-C4'-P energy: -8.579 tors. eta vs tors. theta energy: -3.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -114.235820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.235820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.235820 (E_RNA) where: Base-Base interactions energy: -49.316 where: short stacking energy: -30.992 Base-Backbone interact. energy: 0.410 local terms energy: -65.329893 where: bonds (distance) C4'-P energy: -18.683 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -13.385 flat angles P-C4'-P energy: -10.370 tors. eta vs tors. theta energy: -0.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -103.384714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.384714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.384714 (E_RNA) where: Base-Base interactions energy: -34.825 where: short stacking energy: -30.872 Base-Backbone interact. energy: 0.785 local terms energy: -69.343982 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -14.529 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -0.294 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -400.036295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.036295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.036295 (E_RNA) where: Base-Base interactions energy: -278.817 where: short stacking energy: -128.305 Base-Backbone interact. energy: -0.048 local terms energy: -121.171122 where: bonds (distance) C4'-P energy: -18.846 bonds (distance) P-C4' energy: -17.953 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.315 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: 2, replica: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -355.341429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.341429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.341429 (E_RNA) where: Base-Base interactions energy: -244.905 where: short stacking energy: -105.243 Base-Backbone interact. energy: -0.082 local terms energy: -110.354476 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -32.964 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: 10 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -337.984971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.984971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.984971 (E_RNA) where: Base-Base interactions energy: -234.564 where: short stacking energy: -86.877 Base-Backbone interact. energy: 1.609 local terms energy: -105.029716 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -21.130 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: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -317.972812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.972812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.972812 (E_RNA) where: Base-Base interactions energy: -205.668 where: short stacking energy: -84.906 Base-Backbone interact. energy: -1.098 local terms energy: -111.207400 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -20.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -149.391801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.391801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.391801 (E_RNA) where: Base-Base interactions energy: -73.848 where: short stacking energy: -59.611 Base-Backbone interact. energy: -0.384 local terms energy: -75.159661 where: bonds (distance) C4'-P energy: -15.520 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -10.750 tors. eta vs tors. theta energy: -7.112 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -205.808271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.808271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.808271 (E_RNA) where: Base-Base interactions energy: -108.107 where: short stacking energy: -46.298 Base-Backbone interact. energy: -0.368 local terms energy: -97.333454 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -130.977475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.977475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.977475 (E_RNA) where: Base-Base interactions energy: -46.985 where: short stacking energy: -41.454 Base-Backbone interact. energy: -0.848 local terms energy: -83.144996 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -5.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -135.826716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.826716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.826716 (E_RNA) where: Base-Base interactions energy: -59.819 where: short stacking energy: -34.470 Base-Backbone interact. energy: -1.130 local terms energy: -74.877574 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -14.269 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -16.492 tors. eta vs tors. theta energy: -3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -111.188662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.188662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.188662 (E_RNA) where: Base-Base interactions energy: -36.517 where: short stacking energy: -34.837 Base-Backbone interact. energy: 3.145 local terms energy: -77.816953 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -23.659 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -5.177 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: 10, replica: 4 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -103.795642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.795642 (E_RNA) where: Base-Base interactions energy: -35.817 where: short stacking energy: -24.362 Base-Backbone interact. energy: -1.104 local terms energy: -66.874129 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -13.458 flat angles P-C4'-P energy: -8.673 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -393.365453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.365453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.365453 (E_RNA) where: Base-Base interactions energy: -267.035 where: short stacking energy: -118.485 Base-Backbone interact. energy: -0.006 local terms energy: -126.324280 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -34.760 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: 5 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -354.026087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.026087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.026087 (E_RNA) where: Base-Base interactions energy: -237.539 where: short stacking energy: -89.995 Base-Backbone interact. energy: 0.713 local terms energy: -117.199913 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -24.059 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -29.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -332.328464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.328464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.328464 (E_RNA) where: Base-Base interactions energy: -229.296 where: short stacking energy: -93.680 Base-Backbone interact. energy: -0.111 local terms energy: -102.921314 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -23.343 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: 1 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -308.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.259300 (E_RNA) where: Base-Base interactions energy: -206.818 where: short stacking energy: -89.550 Base-Backbone interact. energy: -1.762 local terms energy: -99.679162 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -20.614 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: 3 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -147.482422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.482422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.482422 (E_RNA) where: Base-Base interactions energy: -69.906 where: short stacking energy: -41.467 Base-Backbone interact. energy: -0.056 local terms energy: -77.520444 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -22.400 flat angles P-C4'-P energy: -14.062 tors. eta vs tors. theta energy: 0.256 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: 2 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -189.494992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.494992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.494992 (E_RNA) where: Base-Base interactions energy: -101.109 where: short stacking energy: -59.396 Base-Backbone interact. energy: 0.053 local terms energy: -88.439213 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -19.776 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -9.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -144.487095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.487095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.487095 (E_RNA) where: Base-Base interactions energy: -55.674 where: short stacking energy: -49.638 Base-Backbone interact. energy: -0.839 local terms energy: -87.974727 where: bonds (distance) C4'-P energy: -17.529 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -13.846 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: 8, replica: 6 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -130.384301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.384301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.384301 (E_RNA) where: Base-Base interactions energy: -59.206 where: short stacking energy: -35.900 Base-Backbone interact. energy: -0.387 local terms energy: -70.790977 where: bonds (distance) C4'-P energy: -10.741 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -17.239 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -4.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -123.672433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.672433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.672433 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -33.652 Base-Backbone interact. energy: 1.388 local terms energy: -83.130900 where: bonds (distance) C4'-P energy: -16.703 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: -4.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -106.690983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.690983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.690983 (E_RNA) where: Base-Base interactions energy: -35.645 where: short stacking energy: -32.561 Base-Backbone interact. energy: -0.207 local terms energy: -70.839082 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -18.182 flat angles P-C4'-P energy: -11.949 tors. eta vs tors. theta energy: 5.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -396.644193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.644193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.644193 (E_RNA) where: Base-Base interactions energy: -272.605 where: short stacking energy: -126.111 Base-Backbone interact. energy: -0.045 local terms energy: -123.994035 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -28.632 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -38.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -354.294551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.294551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.294551 (E_RNA) where: Base-Base interactions energy: -238.727 where: short stacking energy: -96.138 Base-Backbone interact. energy: -0.611 local terms energy: -114.956162 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -26.127 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: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -330.427221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.427221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.427221 (E_RNA) where: Base-Base interactions energy: -226.444 where: short stacking energy: -99.448 Base-Backbone interact. energy: -0.058 local terms energy: -103.924646 where: bonds (distance) C4'-P energy: -16.359 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -23.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -315.437570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.437570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.437570 (E_RNA) where: Base-Base interactions energy: -214.780 where: short stacking energy: -97.188 Base-Backbone interact. energy: 1.451 local terms energy: -102.108641 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -13.380 tors. eta vs tors. theta energy: -27.631 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: 2 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -214.493266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.493266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.493266 (E_RNA) where: Base-Base interactions energy: -124.299 where: short stacking energy: -79.692 Base-Backbone interact. energy: -0.007 local terms energy: -90.187006 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -14.569 flat angles C4'-P-C4' energy: -17.035 flat angles P-C4'-P energy: -12.562 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -160.121406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.121406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.121406 (E_RNA) where: Base-Base interactions energy: -72.784 where: short stacking energy: -72.580 Base-Backbone interact. energy: -0.141 local terms energy: -87.196283 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -13.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -130.418433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.418433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.418433 (E_RNA) where: Base-Base interactions energy: -61.300 where: short stacking energy: -39.659 Base-Backbone interact. energy: -0.065 local terms energy: -69.052906 where: bonds (distance) C4'-P energy: -21.207 bonds (distance) P-C4' energy: -19.310 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -8.576 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -116.189784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.189784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.189784 (E_RNA) where: Base-Base interactions energy: -37.235 where: short stacking energy: -33.502 Base-Backbone interact. energy: -0.156 local terms energy: -78.798244 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -16.794 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -2.209 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: 30 Temperature: 1.300000 Total energy: -130.351886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.351886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.351886 (E_RNA) where: Base-Base interactions energy: -53.601 where: short stacking energy: -28.782 Base-Backbone interact. energy: -0.309 local terms energy: -76.441153 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -14.085 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -122.869777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.869777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.869777 (E_RNA) where: Base-Base interactions energy: -69.987 where: short stacking energy: -51.819 Base-Backbone interact. energy: -1.126 local terms energy: -51.756709 where: bonds (distance) C4'-P energy: -13.262 bonds (distance) P-C4' energy: -14.289 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -4.369 tors. eta vs tors. theta energy: -2.509 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -385.084989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.084989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.084989 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -121.764 Base-Backbone interact. energy: -0.008 local terms energy: -116.233412 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -23.798 flat angles P-C4'-P energy: -17.742 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: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -359.078354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.078354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.078354 (E_RNA) where: Base-Base interactions energy: -234.784 where: short stacking energy: -91.822 Base-Backbone interact. energy: -0.137 local terms energy: -124.157335 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -30.735 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -354.094192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.094192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.094192 (E_RNA) where: Base-Base interactions energy: -246.206 where: short stacking energy: -105.449 Base-Backbone interact. energy: -0.068 local terms energy: -107.819787 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -30.014 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: 4, replica: 1 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -300.266104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.266104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.266104 (E_RNA) where: Base-Base interactions energy: -197.598 where: short stacking energy: -83.086 Base-Backbone interact. energy: -1.957 local terms energy: -100.711185 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -18.931 flat angles C4'-P-C4' energy: -20.667 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -23.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -189.761565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.761565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.761565 (E_RNA) where: Base-Base interactions energy: -97.885 where: short stacking energy: -48.355 Base-Backbone interact. energy: -0.571 local terms energy: -91.304696 where: bonds (distance) C4'-P energy: -19.654 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -21.917 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -7.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -141.348279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.348279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.348279 (E_RNA) where: Base-Base interactions energy: -68.871 where: short stacking energy: -34.637 Base-Backbone interact. energy: -1.048 local terms energy: -71.428700 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -13.681 flat angles P-C4'-P energy: -8.003 tors. eta vs tors. theta energy: -5.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -168.910720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.910720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.910720 (E_RNA) where: Base-Base interactions energy: -87.933 where: short stacking energy: -47.263 Base-Backbone interact. energy: -1.359 local terms energy: -79.618081 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -5.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -142.228072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.228072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.228072 (E_RNA) where: Base-Base interactions energy: -53.119 where: short stacking energy: -42.915 Base-Backbone interact. energy: -1.057 local terms energy: -88.051843 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -21.711 flat angles P-C4'-P energy: -12.436 tors. eta vs tors. theta energy: -5.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -104.182341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.182341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.182341 (E_RNA) where: Base-Base interactions energy: -46.056 where: short stacking energy: -37.641 Base-Backbone interact. energy: -0.515 local terms energy: -57.611401 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -11.003 flat angles P-C4'-P energy: -7.907 tors. eta vs tors. theta energy: 7.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -103.040639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.040639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.040639 (E_RNA) where: Base-Base interactions energy: -39.230 where: short stacking energy: -27.263 Base-Backbone interact. energy: -0.480 local terms energy: -63.330025 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -15.379 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -6.820 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -381.195311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.195311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.195311 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.000 local terms energy: -127.715614 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -350.627248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.627248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.627248 (E_RNA) where: Base-Base interactions energy: -244.427 where: short stacking energy: -94.036 Base-Backbone interact. energy: -0.171 local terms energy: -106.029270 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -21.442 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -21.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -374.831929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.831929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.831929 (E_RNA) where: Base-Base interactions energy: -257.512 where: short stacking energy: -119.870 Base-Backbone interact. energy: -0.002 local terms energy: -117.317442 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -16.479 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: 4, replica: 1 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -307.156198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.156198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.156198 (E_RNA) where: Base-Base interactions energy: -203.957 where: short stacking energy: -82.637 Base-Backbone interact. energy: -0.358 local terms energy: -102.840908 where: bonds (distance) C4'-P energy: -24.090 bonds (distance) P-C4' energy: -19.220 flat angles C4'-P-C4' energy: -22.235 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -18.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -188.027025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.027025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.027025 (E_RNA) where: Base-Base interactions energy: -105.146 where: short stacking energy: -52.426 Base-Backbone interact. energy: -0.206 local terms energy: -82.675130 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -14.476 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: -7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -181.840897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.840897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.840897 (E_RNA) where: Base-Base interactions energy: -97.787 where: short stacking energy: -64.594 Base-Backbone interact. energy: -0.028 local terms energy: -84.025524 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -24.022 flat angles C4'-P-C4' energy: -14.044 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -12.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -156.644057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.644057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.644057 (E_RNA) where: Base-Base interactions energy: -74.876 where: short stacking energy: -50.043 Base-Backbone interact. energy: -0.904 local terms energy: -80.864467 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -15.691 tors. eta vs tors. theta energy: -4.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -124.406278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.406278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.406278 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -38.375 Base-Backbone interact. energy: -0.544 local terms energy: -84.759980 where: bonds (distance) C4'-P energy: -23.054 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -22.584 flat angles P-C4'-P energy: -14.582 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: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -116.024956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.024956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.024956 (E_RNA) where: Base-Base interactions energy: -58.607 where: short stacking energy: -31.729 Base-Backbone interact. energy: -0.668 local terms energy: -56.749705 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -11.242 flat angles P-C4'-P energy: -12.193 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: 10, replica: 9 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -111.831808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.831808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.831808 (E_RNA) where: Base-Base interactions energy: -35.263 where: short stacking energy: -29.113 Base-Backbone interact. energy: -0.213 local terms energy: -76.355566 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -378.524815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.524815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.524815 (E_RNA) where: Base-Base interactions energy: -251.319 where: short stacking energy: -114.526 Base-Backbone interact. energy: -0.287 local terms energy: -126.918554 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -35.526 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -354.244547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.244547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.244547 (E_RNA) where: Base-Base interactions energy: -245.770 where: short stacking energy: -97.108 Base-Backbone interact. energy: -0.221 local terms energy: -108.252764 where: bonds (distance) C4'-P energy: -16.376 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -22.102 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -29.509 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: 33 Temperature: 1.000000 Total energy: -359.888484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.888484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.888484 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -104.382 Base-Backbone interact. energy: -0.096 local terms energy: -113.121585 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -323.094190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.094190 (E_RNA) where: Base-Base interactions energy: -215.127 where: short stacking energy: -82.823 Base-Backbone interact. energy: -0.513 local terms energy: -107.454168 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -20.021 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: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -198.913024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.913024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.913024 (E_RNA) where: Base-Base interactions energy: -122.243 where: short stacking energy: -61.658 Base-Backbone interact. energy: 0.903 local terms energy: -77.573083 where: bonds (distance) C4'-P energy: -20.361 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -17.176 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -8.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -195.796028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.796028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.796028 (E_RNA) where: Base-Base interactions energy: -110.411 where: short stacking energy: -58.527 Base-Backbone interact. energy: -1.155 local terms energy: -84.229890 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -9.732 tors. eta vs tors. theta energy: -13.603 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: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -130.171645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.171645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.171645 (E_RNA) where: Base-Base interactions energy: -44.172 where: short stacking energy: -41.753 Base-Backbone interact. energy: -0.163 local terms energy: -85.835917 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -10.618 tors. eta vs tors. theta energy: -5.830 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: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -127.126092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.126092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.126092 (E_RNA) where: Base-Base interactions energy: -52.204 where: short stacking energy: -46.101 Base-Backbone interact. energy: 0.072 local terms energy: -74.993686 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -18.220 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -2.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -116.400018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.400018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.400018 (E_RNA) where: Base-Base interactions energy: -39.248 where: short stacking energy: -31.050 Base-Backbone interact. energy: -1.239 local terms energy: -75.912770 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -18.697 flat angles P-C4'-P energy: -5.593 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: 33 Temperature: 1.350000 Total energy: -125.136198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.136198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.136198 (E_RNA) where: Base-Base interactions energy: -48.406 where: short stacking energy: -42.138 Base-Backbone interact. energy: -0.340 local terms energy: -76.389971 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -2.343 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: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -384.007541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.007541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.007541 (E_RNA) where: Base-Base interactions energy: -265.811 where: short stacking energy: -111.610 Base-Backbone interact. energy: -0.111 local terms energy: -118.084929 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -17.450 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: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -349.704966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.704966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.704966 (E_RNA) where: Base-Base interactions energy: -248.550 where: short stacking energy: -102.003 Base-Backbone interact. energy: -0.076 local terms energy: -101.078943 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -28.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -377.245961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.245961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.245961 (E_RNA) where: Base-Base interactions energy: -263.540 where: short stacking energy: -116.004 Base-Backbone interact. energy: -2.095 local terms energy: -111.610838 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -37.902 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: 1 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -323.939766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.939766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.939766 (E_RNA) where: Base-Base interactions energy: -209.172 where: short stacking energy: -79.368 Base-Backbone interact. energy: -0.708 local terms energy: -114.059609 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -23.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -204.180430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.180430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.180430 (E_RNA) where: Base-Base interactions energy: -115.068 where: short stacking energy: -71.610 Base-Backbone interact. energy: -0.140 local terms energy: -88.972217 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -20.100 flat angles C4'-P-C4' energy: -22.624 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -17.863 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: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -210.424734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.424734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.424734 (E_RNA) where: Base-Base interactions energy: -121.680 where: short stacking energy: -68.212 Base-Backbone interact. energy: 0.805 local terms energy: -89.549868 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -19.097 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -17.506 tors. eta vs tors. theta energy: -13.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -128.916170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.916170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.916170 (E_RNA) where: Base-Base interactions energy: -52.967 where: short stacking energy: -47.943 Base-Backbone interact. energy: -0.411 local terms energy: -75.537505 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -12.667 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -5.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -129.256021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.256021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.256021 (E_RNA) where: Base-Base interactions energy: -53.664 where: short stacking energy: -48.654 Base-Backbone interact. energy: 2.318 local terms energy: -77.910237 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -20.987 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -6.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -118.425893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.425893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.425893 (E_RNA) where: Base-Base interactions energy: -54.106 where: short stacking energy: -39.296 Base-Backbone interact. energy: -1.007 local terms energy: -63.313317 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -11.072 flat angles P-C4'-P energy: -9.184 tors. eta vs tors. theta energy: 0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -114.193264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.193264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.193264 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -34.795 Base-Backbone interact. energy: -0.434 local terms energy: -75.681307 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -9.850 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -387.835744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.835744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.835744 (E_RNA) where: Base-Base interactions energy: -264.072 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.134 local terms energy: -123.630520 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -20.071 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -389.922641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.922641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.922641 (E_RNA) where: Base-Base interactions energy: -274.657 where: short stacking energy: -127.862 Base-Backbone interact. energy: -0.002 local terms energy: -115.263471 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.005 tors. eta vs tors. theta energy: -33.461 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: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -344.117771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.117771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.117771 (E_RNA) where: Base-Base interactions energy: -236.441 where: short stacking energy: -99.513 Base-Backbone interact. energy: -1.165 local terms energy: -106.512002 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -16.588 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -13.943 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: 4, replica: 1 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -310.542218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.542218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.542218 (E_RNA) where: Base-Base interactions energy: -205.820 where: short stacking energy: -97.297 Base-Backbone interact. energy: -0.129 local terms energy: -104.593336 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -24.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -198.366583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.366583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.366583 (E_RNA) where: Base-Base interactions energy: -109.451 where: short stacking energy: -72.112 Base-Backbone interact. energy: 0.073 local terms energy: -88.988526 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -7.947 tors. eta vs tors. theta energy: -16.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -215.911375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.911375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.911375 (E_RNA) where: Base-Base interactions energy: -126.144 where: short stacking energy: -62.043 Base-Backbone interact. energy: -1.189 local terms energy: -88.577841 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -18.463 flat angles C4'-P-C4' energy: -20.209 flat angles P-C4'-P energy: -12.401 tors. eta vs tors. theta energy: -18.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -131.080628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.080628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.080628 (E_RNA) where: Base-Base interactions energy: -42.460 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.351 local terms energy: -88.270120 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -20.200 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -9.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -129.992383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.992383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.992383 (E_RNA) where: Base-Base interactions energy: -48.984 where: short stacking energy: -41.574 Base-Backbone interact. energy: -0.122 local terms energy: -80.886127 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -14.584 flat angles P-C4'-P energy: -17.468 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -138.091252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.091252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.091252 (E_RNA) where: Base-Base interactions energy: -56.633 where: short stacking energy: -40.738 Base-Backbone interact. energy: -0.124 local terms energy: -81.333881 where: bonds (distance) C4'-P energy: -21.264 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -17.288 flat angles P-C4'-P energy: -15.368 tors. eta vs tors. theta energy: -4.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -115.201035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.201035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.201035 (E_RNA) where: Base-Base interactions energy: -63.107 where: short stacking energy: -30.097 Base-Backbone interact. energy: -0.352 local terms energy: -51.741720 where: bonds (distance) C4'-P energy: -11.641 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -15.060 flat angles P-C4'-P energy: -7.220 tors. eta vs tors. theta energy: -2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -396.425170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.425170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.425170 (E_RNA) where: Base-Base interactions energy: -277.249 where: short stacking energy: -114.270 Base-Backbone interact. energy: -0.747 local terms energy: -118.428348 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -388.306948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.306948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.306948 (E_RNA) where: Base-Base interactions energy: -265.438 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.006 local terms energy: -122.863086 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -18.648 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -15.481 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -339.695146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.695146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.695146 (E_RNA) where: Base-Base interactions energy: -233.122 where: short stacking energy: -95.932 Base-Backbone interact. energy: -0.151 local terms energy: -106.422247 where: bonds (distance) C4'-P energy: -18.055 bonds (distance) P-C4' energy: -20.827 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -30.479 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: 1 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -295.211596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.211596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.211596 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -90.654 Base-Backbone interact. energy: 0.521 local terms energy: -96.814644 where: bonds (distance) C4'-P energy: -19.126 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -19.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -188.658798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.658798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.658798 (E_RNA) where: Base-Base interactions energy: -103.038 where: short stacking energy: -67.664 Base-Backbone interact. energy: -0.667 local terms energy: -84.954099 where: bonds (distance) C4'-P energy: -17.478 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -15.848 flat angles P-C4'-P energy: -13.602 tors. eta vs tors. theta energy: -13.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -168.140485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.140485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.140485 (E_RNA) where: Base-Base interactions energy: -89.574 where: short stacking energy: -50.926 Base-Backbone interact. energy: -0.680 local terms energy: -77.886308 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -20.005 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -3.661 tors. eta vs tors. theta energy: -12.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -127.246016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.246016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.246016 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -50.137 Base-Backbone interact. energy: 0.607 local terms energy: -71.837815 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -19.572 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: 3.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -163.803684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.803684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.803684 (E_RNA) where: Base-Base interactions energy: -83.220 where: short stacking energy: -48.638 Base-Backbone interact. energy: -0.487 local terms energy: -80.096779 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -9.994 tors. eta vs tors. theta energy: -4.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -116.804245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.804245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.804245 (E_RNA) where: Base-Base interactions energy: -39.695 where: short stacking energy: -32.659 Base-Backbone interact. energy: 1.108 local terms energy: -78.216995 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -24.076 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: 0.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -116.351765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.351765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.351765 (E_RNA) where: Base-Base interactions energy: -42.496 where: short stacking energy: -41.589 Base-Backbone interact. energy: -0.231 local terms energy: -73.625496 where: bonds (distance) C4'-P energy: -16.234 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.944 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -4.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -390.613752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.613752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.613752 (E_RNA) where: Base-Base interactions energy: -270.430 where: short stacking energy: -116.369 Base-Backbone interact. energy: -0.018 local terms energy: -120.165804 where: bonds (distance) C4'-P energy: -22.388 bonds (distance) P-C4' energy: -21.687 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -396.734783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.734783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.734783 (E_RNA) where: Base-Base interactions energy: -271.010 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.639 local terms energy: -125.086275 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -343.941616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.941616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.941616 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -88.224 Base-Backbone interact. energy: -0.042 local terms energy: -109.502809 where: bonds (distance) C4'-P energy: -20.229 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -26.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -309.576280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.576280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.576280 (E_RNA) where: Base-Base interactions energy: -221.277 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.228 local terms energy: -88.071598 where: bonds (distance) C4'-P energy: -13.808 bonds (distance) P-C4' energy: -19.830 flat angles C4'-P-C4' energy: -21.511 flat angles P-C4'-P energy: -14.010 tors. eta vs tors. theta energy: -18.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -197.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379847 (E_RNA) where: Base-Base interactions energy: -103.713 where: short stacking energy: -58.240 Base-Backbone interact. energy: -0.798 local terms energy: -92.868853 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -8.590 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: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -190.153400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.153400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.153400 (E_RNA) where: Base-Base interactions energy: -102.372 where: short stacking energy: -67.751 Base-Backbone interact. energy: -0.177 local terms energy: -87.605022 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -17.833 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -12.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -132.642106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.642106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.642106 (E_RNA) where: Base-Base interactions energy: -53.457 where: short stacking energy: -52.994 Base-Backbone interact. energy: -0.160 local terms energy: -79.025046 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -12.509 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -11.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -168.637698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.637698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.637698 (E_RNA) where: Base-Base interactions energy: -83.805 where: short stacking energy: -41.504 Base-Backbone interact. energy: -0.668 local terms energy: -84.164775 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -19.629 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -9.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -117.157905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.157905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.157905 (E_RNA) where: Base-Base interactions energy: -35.878 where: short stacking energy: -34.372 Base-Backbone interact. energy: -1.508 local terms energy: -79.771592 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -17.918 flat angles P-C4'-P energy: -13.096 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -113.939288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.939288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.939288 (E_RNA) where: Base-Base interactions energy: -45.950 where: short stacking energy: -34.130 Base-Backbone interact. energy: 0.280 local terms energy: -68.268880 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -14.768 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: 2.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -387.638657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.638657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.638657 (E_RNA) where: Base-Base interactions energy: -261.381 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.016 local terms energy: -126.241556 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -16.115 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -376.875948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.875948 (E_RNA) where: Base-Base interactions energy: -249.299 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.084 local terms energy: -127.493117 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.358 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -32.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -336.609104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.609104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609104 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -88.972 Base-Backbone interact. energy: -0.090 local terms energy: -112.267506 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -32.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -306.027987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.027987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.027987 (E_RNA) where: Base-Base interactions energy: -202.641 where: short stacking energy: -77.812 Base-Backbone interact. energy: -0.679 local terms energy: -102.707468 where: bonds (distance) C4'-P energy: -18.868 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -205.419535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.419535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.419535 (E_RNA) where: Base-Base interactions energy: -112.103 where: short stacking energy: -55.633 Base-Backbone interact. energy: 0.123 local terms energy: -93.439802 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -19.774 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -10.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -195.113127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.113127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.113127 (E_RNA) where: Base-Base interactions energy: -110.461 where: short stacking energy: -63.381 Base-Backbone interact. energy: 0.264 local terms energy: -84.916566 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.568 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -12.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -127.147667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.147667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.147667 (E_RNA) where: Base-Base interactions energy: -59.457 where: short stacking energy: -53.895 Base-Backbone interact. energy: -0.051 local terms energy: -67.639918 where: bonds (distance) C4'-P energy: -14.811 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: 0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -143.992411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.992411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.992411 (E_RNA) where: Base-Base interactions energy: -72.280 where: short stacking energy: -48.502 Base-Backbone interact. energy: -0.058 local terms energy: -71.655042 where: bonds (distance) C4'-P energy: -12.426 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -5.174 tors. eta vs tors. theta energy: -11.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -118.087456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.087456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.087456 (E_RNA) where: Base-Base interactions energy: -46.742 where: short stacking energy: -42.518 Base-Backbone interact. energy: 0.621 local terms energy: -71.966537 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -7.866 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: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -105.118293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.118293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.118293 (E_RNA) where: Base-Base interactions energy: -34.329 where: short stacking energy: -32.787 Base-Backbone interact. energy: 0.361 local terms energy: -71.150370 where: bonds (distance) C4'-P energy: -21.375 bonds (distance) P-C4' energy: -13.593 flat angles C4'-P-C4' energy: -17.495 flat angles P-C4'-P energy: -13.743 tors. eta vs tors. theta energy: -4.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -391.240022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.240022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.240022 (E_RNA) where: Base-Base interactions energy: -269.365 where: short stacking energy: -119.944 Base-Backbone interact. energy: -0.908 local terms energy: -120.966589 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -17.344 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -17.289 tors. eta vs tors. theta energy: -36.869 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: 39 Temperature: 0.950000 Total energy: -387.779599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.779599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.779599 (E_RNA) where: Base-Base interactions energy: -266.583 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.159 local terms energy: -121.037241 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -22.999 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -34.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -338.449522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.449522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.449522 (E_RNA) where: Base-Base interactions energy: -235.518 where: short stacking energy: -97.721 Base-Backbone interact. energy: 0.988 local terms energy: -103.919999 where: bonds (distance) C4'-P energy: -16.882 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -23.645 flat angles P-C4'-P energy: -13.235 tors. eta vs tors. theta energy: -26.751 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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -309.474866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.474866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.474866 (E_RNA) where: Base-Base interactions energy: -201.730 where: short stacking energy: -96.332 Base-Backbone interact. energy: -0.668 local terms energy: -107.076422 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -19.880 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -26.067 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: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -205.625499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.625499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.625499 (E_RNA) where: Base-Base interactions energy: -115.399 where: short stacking energy: -58.785 Base-Backbone interact. energy: -0.295 local terms energy: -89.931741 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -23.862 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.997 tors. eta vs tors. theta energy: -16.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -134.209682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.209682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.209682 (E_RNA) where: Base-Base interactions energy: -39.932 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.203 local terms energy: -94.074842 where: bonds (distance) C4'-P energy: -24.093 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -8.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -150.131469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.131469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.131469 (E_RNA) where: Base-Base interactions energy: -65.587 where: short stacking energy: -47.351 Base-Backbone interact. energy: -0.143 local terms energy: -84.401206 where: bonds (distance) C4'-P energy: -19.726 bonds (distance) P-C4' energy: -21.123 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -7.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -123.701552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.701552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.701552 (E_RNA) where: Base-Base interactions energy: -42.180 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.271 local terms energy: -81.249823 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -14.895 flat angles P-C4'-P energy: -8.561 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: 39 Temperature: 1.300000 Total energy: -115.991049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.991049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.991049 (E_RNA) where: Base-Base interactions energy: -47.314 where: short stacking energy: -31.809 Base-Backbone interact. energy: 1.946 local terms energy: -70.623217 where: bonds (distance) C4'-P energy: -19.285 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -16.847 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -103.943094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.943094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.943094 (E_RNA) where: Base-Base interactions energy: -42.611 where: short stacking energy: -39.840 Base-Backbone interact. energy: -0.423 local terms energy: -60.908775 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -18.344 flat angles C4'-P-C4' energy: -12.861 flat angles P-C4'-P energy: -7.534 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: 40 Temperature: 0.900000 Total energy: -402.339125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.339125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.339125 (E_RNA) where: Base-Base interactions energy: -272.839 where: short stacking energy: -127.935 Base-Backbone interact. energy: -2.479 local terms energy: -127.021043 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -26.461 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -399.383413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.383413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.383413 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.000 local terms energy: -125.922516 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -23.050 flat angles P-C4'-P energy: -16.954 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: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -329.173034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.173034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.173034 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.509 local terms energy: -104.773861 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -20.284 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -21.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -298.372990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.372990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.372990 (E_RNA) where: Base-Base interactions energy: -197.145 where: short stacking energy: -94.441 Base-Backbone interact. energy: -0.385 local terms energy: -100.842721 where: bonds (distance) C4'-P energy: -16.930 bonds (distance) P-C4' energy: -25.239 flat angles C4'-P-C4' energy: -21.333 flat angles P-C4'-P energy: -12.881 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -185.697433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.697433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.697433 (E_RNA) where: Base-Base interactions energy: -102.840 where: short stacking energy: -58.936 Base-Backbone interact. energy: -2.649 local terms energy: -80.208219 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -17.917 flat angles P-C4'-P energy: -7.676 tors. eta vs tors. theta energy: -12.281 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: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -131.673223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.673223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.673223 (E_RNA) where: Base-Base interactions energy: -60.733 where: short stacking energy: -48.599 Base-Backbone interact. energy: -0.426 local terms energy: -70.514538 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -6.566 tors. eta vs tors. theta energy: -5.802 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: 40 Temperature: 1.200000 Total energy: -138.880561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.880561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.880561 (E_RNA) where: Base-Base interactions energy: -61.899 where: short stacking energy: -54.077 Base-Backbone interact. energy: -0.193 local terms energy: -76.789405 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -16.912 flat angles P-C4'-P energy: -15.614 tors. eta vs tors. theta energy: -8.271 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: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -128.672432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.672432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.672432 (E_RNA) where: Base-Base interactions energy: -54.258 where: short stacking energy: -34.789 Base-Backbone interact. energy: -1.275 local terms energy: -73.139824 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -17.800 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -8.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -113.277341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.277341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.277341 (E_RNA) where: Base-Base interactions energy: -48.432 where: short stacking energy: -43.933 Base-Backbone interact. energy: -0.171 local terms energy: -64.674981 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -8.713 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: 10, replica: 9 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -103.197129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.197129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.197129 (E_RNA) where: Base-Base interactions energy: -40.396 where: short stacking energy: -40.496 Base-Backbone interact. energy: 1.469 local terms energy: -64.270331 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -18.436 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -1.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -385.680466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.680466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.680466 (E_RNA) where: Base-Base interactions energy: -258.407 where: short stacking energy: -112.382 Base-Backbone interact. energy: -0.131 local terms energy: -127.142672 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -25.312 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -32.219 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: 2, replica: 7 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -389.417930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.417930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.417930 (E_RNA) where: Base-Base interactions energy: -271.083 where: short stacking energy: -118.091 Base-Backbone interact. energy: -0.007 local terms energy: -118.328202 where: bonds (distance) C4'-P energy: -22.542 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -23.675 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -33.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -335.696230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.696230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.696230 (E_RNA) where: Base-Base interactions energy: -222.317 where: short stacking energy: -98.092 Base-Backbone interact. energy: -1.015 local terms energy: -112.364417 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.922 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -29.686 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: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -303.815157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.815157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.815157 (E_RNA) where: Base-Base interactions energy: -200.533 where: short stacking energy: -80.035 Base-Backbone interact. energy: -1.349 local terms energy: -101.933620 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -21.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -188.610853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.610853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.610853 (E_RNA) where: Base-Base interactions energy: -94.069 where: short stacking energy: -52.347 Base-Backbone interact. energy: 0.312 local terms energy: -94.853885 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -12.384 tors. eta vs tors. theta energy: -14.729 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: 6, replica: 4 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -134.234085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.234085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.234085 (E_RNA) where: Base-Base interactions energy: -50.329 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.181 local terms energy: -83.724324 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -12.176 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -124.220277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.220277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.220277 (E_RNA) where: Base-Base interactions energy: -46.974 where: short stacking energy: -37.786 Base-Backbone interact. energy: -0.218 local terms energy: -77.028245 where: bonds (distance) C4'-P energy: -18.056 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -12.281 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: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -126.625949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.625949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.625949 (E_RNA) where: Base-Base interactions energy: -57.305 where: short stacking energy: -32.016 Base-Backbone interact. energy: -0.655 local terms energy: -68.665127 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: 2.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -118.702352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.702352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.702352 (E_RNA) where: Base-Base interactions energy: -43.779 where: short stacking energy: -39.572 Base-Backbone interact. energy: -0.787 local terms energy: -74.135697 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -13.209 flat angles P-C4'-P energy: -12.101 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: 10, replica: 9 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -126.288957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.288957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.288957 (E_RNA) where: Base-Base interactions energy: -49.356 where: short stacking energy: -34.503 Base-Backbone interact. energy: -1.346 local terms energy: -75.586429 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -9.803 tors. eta vs tors. theta energy: -2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -394.115172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.115172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.115172 (E_RNA) where: Base-Base interactions energy: -264.161 where: short stacking energy: -117.559 Base-Backbone interact. energy: -0.112 local terms energy: -129.842264 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -17.857 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -394.645912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.645912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.645912 (E_RNA) where: Base-Base interactions energy: -269.704 where: short stacking energy: -126.114 Base-Backbone interact. energy: -0.035 local terms energy: -124.907358 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -17.225 tors. eta vs tors. theta energy: -34.899 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: 5 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -344.163733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.163733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.163733 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -103.086 Base-Backbone interact. energy: -0.066 local terms energy: -106.964169 where: bonds (distance) C4'-P energy: -17.260 bonds (distance) P-C4' energy: -18.596 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -28.258 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: 42 Temperature: 1.050000 Total energy: -304.139214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.139214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.139214 (E_RNA) where: Base-Base interactions energy: -207.248 where: short stacking energy: -92.753 Base-Backbone interact. energy: -0.252 local terms energy: -96.639373 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -18.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -210.890512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.890512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.890512 (E_RNA) where: Base-Base interactions energy: -114.640 where: short stacking energy: -76.678 Base-Backbone interact. energy: -0.940 local terms energy: -95.310252 where: bonds (distance) C4'-P energy: -20.774 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -15.794 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: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -132.347784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.347784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.347784 (E_RNA) where: Base-Base interactions energy: -56.520 where: short stacking energy: -45.308 Base-Backbone interact. energy: 1.223 local terms energy: -77.050292 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -12.695 flat angles P-C4'-P energy: -11.393 tors. eta vs tors. theta energy: -3.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -132.072088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.072088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.072088 (E_RNA) where: Base-Base interactions energy: -54.221 where: short stacking energy: -53.641 Base-Backbone interact. energy: -0.380 local terms energy: -77.471085 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -19.483 flat angles P-C4'-P energy: -9.437 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: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -122.898876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.898876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.898876 (E_RNA) where: Base-Base interactions energy: -34.258 where: short stacking energy: -34.258 Base-Backbone interact. energy: 0.597 local terms energy: -89.238062 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -24.735 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -14.222 tors. eta vs tors. theta energy: -11.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -131.939031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.939031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.939031 (E_RNA) where: Base-Base interactions energy: -53.156 where: short stacking energy: -46.299 Base-Backbone interact. energy: -0.248 local terms energy: -78.534742 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -5.301 tors. eta vs tors. theta energy: -9.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -111.352244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.352244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.352244 (E_RNA) where: Base-Base interactions energy: -52.371 where: short stacking energy: -29.369 Base-Backbone interact. energy: -0.825 local terms energy: -58.156318 where: bonds (distance) C4'-P energy: -13.121 bonds (distance) P-C4' energy: -21.076 flat angles C4'-P-C4' energy: -16.217 flat angles P-C4'-P energy: -8.037 tors. eta vs tors. theta energy: 0.295 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: 43 Temperature: 0.900000 Total energy: -389.760438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.760438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.760438 (E_RNA) where: Base-Base interactions energy: -264.639 where: short stacking energy: -119.819 Base-Backbone interact. energy: -0.010 local terms energy: -125.111555 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -23.948 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -401.385725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.385725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.385725 (E_RNA) where: Base-Base interactions energy: -271.304 where: short stacking energy: -125.446 Base-Backbone interact. energy: -0.001 local terms energy: -130.080105 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.443 tors. eta vs tors. theta energy: -35.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -342.086146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.086146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.086146 (E_RNA) where: Base-Base interactions energy: -233.088 where: short stacking energy: -98.695 Base-Backbone interact. energy: -0.017 local terms energy: -108.981204 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -15.860 flat angles P-C4'-P energy: -16.041 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: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -306.674171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.674171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.674171 (E_RNA) where: Base-Base interactions energy: -205.709 where: short stacking energy: -81.677 Base-Backbone interact. energy: -2.079 local terms energy: -98.885747 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -14.994 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -26.825 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: 6 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -215.111384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.111384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.111384 (E_RNA) where: Base-Base interactions energy: -131.321 where: short stacking energy: -58.081 Base-Backbone interact. energy: -0.277 local terms energy: -83.513541 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -14.185 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -139.013800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.013800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.013800 (E_RNA) where: Base-Base interactions energy: -61.651 where: short stacking energy: -50.446 Base-Backbone interact. energy: -0.253 local terms energy: -77.110558 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -20.674 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -154.707856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.707856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.707856 (E_RNA) where: Base-Base interactions energy: -71.070 where: short stacking energy: -45.139 Base-Backbone interact. energy: -0.157 local terms energy: -83.480882 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -6.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -120.978895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.978895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.978895 (E_RNA) where: Base-Base interactions energy: -55.669 where: short stacking energy: -45.060 Base-Backbone interact. energy: -0.253 local terms energy: -65.057066 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -8.905 flat angles P-C4'-P energy: -12.474 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: 9, replica: 2 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -121.166560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.166560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.166560 (E_RNA) where: Base-Base interactions energy: -47.994 where: short stacking energy: -45.531 Base-Backbone interact. energy: -0.823 local terms energy: -72.349409 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -96.800443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.800443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.800443 (E_RNA) where: Base-Base interactions energy: -27.830 where: short stacking energy: -24.794 Base-Backbone interact. energy: -0.332 local terms energy: -68.638632 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -24.937 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: 1.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -390.577663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.577663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.577663 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.123 local terms energy: -123.960991 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.456 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: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -384.716599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.716599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.716599 (E_RNA) where: Base-Base interactions energy: -260.224 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.266 local terms energy: -124.226683 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -339.213469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.213469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.213469 (E_RNA) where: Base-Base interactions energy: -219.975 where: short stacking energy: -94.715 Base-Backbone interact. energy: -0.030 local terms energy: -119.208842 where: bonds (distance) C4'-P energy: -16.575 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -300.603367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.603367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.603367 (E_RNA) where: Base-Base interactions energy: -196.892 where: short stacking energy: -86.065 Base-Backbone interact. energy: -0.542 local terms energy: -103.168758 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -13.154 tors. eta vs tors. theta energy: -23.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -184.909198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.909198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.909198 (E_RNA) where: Base-Base interactions energy: -104.302 where: short stacking energy: -53.376 Base-Backbone interact. energy: -0.699 local terms energy: -79.907826 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -14.989 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -14.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -128.338279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.338279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.338279 (E_RNA) where: Base-Base interactions energy: -52.178 where: short stacking energy: -40.776 Base-Backbone interact. energy: -0.167 local terms energy: -75.993249 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -10.090 tors. eta vs tors. theta energy: -2.979 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: 3 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -128.950658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.950658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.950658 (E_RNA) where: Base-Base interactions energy: -49.577 where: short stacking energy: -48.718 Base-Backbone interact. energy: 0.274 local terms energy: -79.647132 where: bonds (distance) C4'-P energy: -20.100 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -17.191 flat angles P-C4'-P energy: -11.798 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: 8, replica: 9 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -120.101014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.101014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.101014 (E_RNA) where: Base-Base interactions energy: -40.556 where: short stacking energy: -40.023 Base-Backbone interact. energy: -1.708 local terms energy: -77.836561 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -7.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -121.334362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.334362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.334362 (E_RNA) where: Base-Base interactions energy: -49.953 where: short stacking energy: -33.538 Base-Backbone interact. energy: -0.158 local terms energy: -71.224219 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: 3.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -121.468105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.468105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.468105 (E_RNA) where: Base-Base interactions energy: -49.626 where: short stacking energy: -32.082 Base-Backbone interact. energy: -0.361 local terms energy: -71.481226 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -7.719 tors. eta vs tors. theta energy: -1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -385.535551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.535551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.535551 (E_RNA) where: Base-Base interactions energy: -262.150 where: short stacking energy: -126.872 Base-Backbone interact. energy: -0.445 local terms energy: -122.940339 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -25.066 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -37.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -332.048832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.048832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.048832 (E_RNA) where: Base-Base interactions energy: -216.798 where: short stacking energy: -96.065 Base-Backbone interact. energy: -0.443 local terms energy: -114.807801 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -28.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -381.584888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.584888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.584888 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.091 local terms energy: -118.583188 where: bonds (distance) C4'-P energy: -19.005 bonds (distance) P-C4' energy: -20.986 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.872 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: 4, replica: 1 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -307.334876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.334876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.334876 (E_RNA) where: Base-Base interactions energy: -204.575 where: short stacking energy: -94.041 Base-Backbone interact. energy: -1.285 local terms energy: -101.475693 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -19.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -163.268451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.268451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.268451 (E_RNA) where: Base-Base interactions energy: -80.436 where: short stacking energy: -68.394 Base-Backbone interact. energy: -0.155 local terms energy: -82.677052 where: bonds (distance) C4'-P energy: -16.939 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -12.362 tors. eta vs tors. theta energy: -9.545 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: 4 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -149.787116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.787116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.787116 (E_RNA) where: Base-Base interactions energy: -54.513 where: short stacking energy: -55.726 Base-Backbone interact. energy: 0.062 local terms energy: -95.335668 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -10.902 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: 3 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -133.791835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.791835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.791835 (E_RNA) where: Base-Base interactions energy: -45.562 where: short stacking energy: -45.562 Base-Backbone interact. energy: -0.268 local terms energy: -87.961992 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -4.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -133.699636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.699636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.699636 (E_RNA) where: Base-Base interactions energy: -56.818 where: short stacking energy: -36.970 Base-Backbone interact. energy: 0.416 local terms energy: -77.297444 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -14.251 tors. eta vs tors. theta energy: -6.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -126.864395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.864395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.864395 (E_RNA) where: Base-Base interactions energy: -47.011 where: short stacking energy: -34.126 Base-Backbone interact. energy: 0.092 local terms energy: -79.945421 where: bonds (distance) C4'-P energy: -21.689 bonds (distance) P-C4' energy: -21.118 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -0.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -110.523177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.523177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.523177 (E_RNA) where: Base-Base interactions energy: -41.224 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.227 local terms energy: -69.072394 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -19.702 flat angles C4'-P-C4' energy: -16.160 flat angles P-C4'-P energy: -8.617 tors. eta vs tors. theta energy: -9.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -383.078507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.078507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.078507 (E_RNA) where: Base-Base interactions energy: -250.298 where: short stacking energy: -112.394 Base-Backbone interact. energy: -0.874 local terms energy: -131.906932 where: bonds (distance) C4'-P energy: -24.897 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -34.505 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: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -338.463706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.463706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463706 (E_RNA) where: Base-Base interactions energy: -232.146 where: short stacking energy: -101.688 Base-Backbone interact. energy: -0.223 local terms energy: -106.094931 where: bonds (distance) C4'-P energy: -16.331 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -29.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -378.930865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930865 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.002 local terms energy: -116.757535 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -25.301 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -305.820296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820296 (E_RNA) where: Base-Base interactions energy: -203.248 where: short stacking energy: -87.074 Base-Backbone interact. energy: -0.540 local terms energy: -102.031835 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -19.341 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -17.310 tors. eta vs tors. theta energy: -24.281 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: 6 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -153.804470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.804470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.804470 (E_RNA) where: Base-Base interactions energy: -66.138 where: short stacking energy: -55.283 Base-Backbone interact. energy: -0.447 local terms energy: -87.219426 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -7.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -131.424003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.424003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.424003 (E_RNA) where: Base-Base interactions energy: -54.314 where: short stacking energy: -44.999 Base-Backbone interact. energy: -0.595 local terms energy: -76.514946 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -7.173 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: 7, replica: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -141.346462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.346462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.346462 (E_RNA) where: Base-Base interactions energy: -63.299 where: short stacking energy: -54.366 Base-Backbone interact. energy: 0.021 local terms energy: -78.067763 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -13.595 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -13.307 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: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -118.846335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.846335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.846335 (E_RNA) where: Base-Base interactions energy: -48.899 where: short stacking energy: -35.031 Base-Backbone interact. energy: -1.366 local terms energy: -68.580789 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -4.679 tors. eta vs tors. theta energy: 0.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -110.631525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.631525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.631525 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -24.981 Base-Backbone interact. energy: -0.339 local terms energy: -76.096496 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -19.971 flat angles C4'-P-C4' energy: -20.900 flat angles P-C4'-P energy: -14.859 tors. eta vs tors. theta energy: 3.244 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: 46 Temperature: 1.350000 Total energy: -104.994470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.994470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.994470 (E_RNA) where: Base-Base interactions energy: -37.967 where: short stacking energy: -36.493 Base-Backbone interact. energy: -0.360 local terms energy: -66.667242 where: bonds (distance) C4'-P energy: -13.818 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -9.344 tors. eta vs tors. theta energy: -0.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -387.884922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.884922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.884922 (E_RNA) where: Base-Base interactions energy: -255.571 where: short stacking energy: -117.118 Base-Backbone interact. energy: -0.009 local terms energy: -132.304854 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -25.912 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -19.754 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -386.010189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.010189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.010189 (E_RNA) where: Base-Base interactions energy: -269.271 where: short stacking energy: -113.590 Base-Backbone interact. energy: 1.103 local terms energy: -117.842906 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -31.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -325.060471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.060471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.060471 (E_RNA) where: Base-Base interactions energy: -218.122 where: short stacking energy: -94.762 Base-Backbone interact. energy: -0.029 local terms energy: -106.909410 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -14.889 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -30.344 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: 1 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -297.721105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.721105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.721105 (E_RNA) where: Base-Base interactions energy: -191.954 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.381 local terms energy: -105.385460 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -20.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -167.765021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.765021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.765021 (E_RNA) where: Base-Base interactions energy: -73.806 where: short stacking energy: -51.023 Base-Backbone interact. energy: -0.194 local terms energy: -93.764519 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -7.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -139.722401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.722401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.722401 (E_RNA) where: Base-Base interactions energy: -54.295 where: short stacking energy: -52.651 Base-Backbone interact. energy: -0.082 local terms energy: -85.345949 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -5.509 tors. eta vs tors. theta energy: -14.782 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: 7, replica: 4 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -135.848869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.848869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.848869 (E_RNA) where: Base-Base interactions energy: -51.480 where: short stacking energy: -49.412 Base-Backbone interact. energy: -0.265 local terms energy: -84.103156 where: bonds (distance) C4'-P energy: -18.177 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -10.834 tors. eta vs tors. theta energy: -12.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -127.498104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.498104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.498104 (E_RNA) where: Base-Base interactions energy: -43.473 where: short stacking energy: -42.976 Base-Backbone interact. energy: -0.258 local terms energy: -83.767110 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -18.181 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -9.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -122.456708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.456708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.456708 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -42.964 Base-Backbone interact. energy: 0.201 local terms energy: -79.693577 where: bonds (distance) C4'-P energy: -20.911 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -14.908 flat angles P-C4'-P energy: -13.128 tors. eta vs tors. theta energy: -9.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -106.644078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.644078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.644078 (E_RNA) where: Base-Base interactions energy: -28.674 where: short stacking energy: -27.783 Base-Backbone interact. energy: -0.577 local terms energy: -77.393284 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -23.473 flat angles P-C4'-P energy: -10.350 tors. eta vs tors. theta energy: 3.603 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: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -385.446116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.446116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.446116 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -115.280 Base-Backbone interact. energy: -0.357 local terms energy: -122.519256 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -18.145 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: 2, replica: 7 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -395.234778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.234778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.234778 (E_RNA) where: Base-Base interactions energy: -273.137 where: short stacking energy: -124.495 Base-Backbone interact. energy: -0.589 local terms energy: -121.508522 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -28.519 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -36.470 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: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -334.962690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.962690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.962690 (E_RNA) where: Base-Base interactions energy: -223.076 where: short stacking energy: -99.498 Base-Backbone interact. energy: -0.059 local terms energy: -111.827556 where: bonds (distance) C4'-P energy: -16.124 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -291.442361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.442361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.442361 (E_RNA) where: Base-Base interactions energy: -189.463 where: short stacking energy: -79.849 Base-Backbone interact. energy: -0.700 local terms energy: -101.279373 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.790 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -18.495 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: 48 Temperature: 1.100000 Total energy: -188.559323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.559323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.559323 (E_RNA) where: Base-Base interactions energy: -113.924 where: short stacking energy: -52.076 Base-Backbone interact. energy: -0.178 local terms energy: -74.457191 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -8.917 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: 2 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -149.071934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.071934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.071934 (E_RNA) where: Base-Base interactions energy: -56.175 where: short stacking energy: -45.852 Base-Backbone interact. energy: -0.939 local terms energy: -91.958339 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -20.679 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -8.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -158.907572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.907572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.907572 (E_RNA) where: Base-Base interactions energy: -85.096 where: short stacking energy: -48.799 Base-Backbone interact. energy: 0.167 local terms energy: -73.978546 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -14.579 tors. eta vs tors. theta energy: -7.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -137.083863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.083863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.083863 (E_RNA) where: Base-Base interactions energy: -66.119 where: short stacking energy: -39.020 Base-Backbone interact. energy: -0.230 local terms energy: -70.735434 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -15.066 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -5.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -122.230244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.230244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.230244 (E_RNA) where: Base-Base interactions energy: -52.453 where: short stacking energy: -35.945 Base-Backbone interact. energy: 0.229 local terms energy: -70.006581 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -15.575 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: 0.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -111.889087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.889087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.889087 (E_RNA) where: Base-Base interactions energy: -40.301 where: short stacking energy: -27.715 Base-Backbone interact. energy: -1.501 local terms energy: -70.086773 where: bonds (distance) C4'-P energy: -17.357 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -18.964 flat angles P-C4'-P energy: -10.908 tors. eta vs tors. theta energy: -1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -387.206237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.206237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.206237 (E_RNA) where: Base-Base interactions energy: -261.115 where: short stacking energy: -121.320 Base-Backbone interact. energy: -0.001 local terms energy: -126.090201 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -19.551 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: 2, replica: 7 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -381.592553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.592553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.592553 (E_RNA) where: Base-Base interactions energy: -260.285 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.609 local terms energy: -120.698703 where: bonds (distance) C4'-P energy: -19.996 bonds (distance) P-C4' energy: -20.166 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -330.454462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.454462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.454462 (E_RNA) where: Base-Base interactions energy: -215.024 where: short stacking energy: -85.757 Base-Backbone interact. energy: 0.034 local terms energy: -115.464797 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -29.363 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: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -297.337235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.337235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.337235 (E_RNA) where: Base-Base interactions energy: -198.059 where: short stacking energy: -79.948 Base-Backbone interact. energy: -0.686 local terms energy: -98.592240 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -180.517473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.517473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.517473 (E_RNA) where: Base-Base interactions energy: -89.491 where: short stacking energy: -57.054 Base-Backbone interact. energy: -0.732 local terms energy: -90.295039 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -14.501 tors. eta vs tors. theta energy: -11.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -152.483196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.483196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.483196 (E_RNA) where: Base-Base interactions energy: -62.003 where: short stacking energy: -46.055 Base-Backbone interact. energy: -0.180 local terms energy: -90.300564 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -19.512 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -13.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -135.156622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.156622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.156622 (E_RNA) where: Base-Base interactions energy: -56.605 where: short stacking energy: -56.605 Base-Backbone interact. energy: -0.211 local terms energy: -78.340372 where: bonds (distance) C4'-P energy: -16.520 bonds (distance) P-C4' energy: -20.096 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -11.082 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -116.807923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.807923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.807923 (E_RNA) where: Base-Base interactions energy: -42.742 where: short stacking energy: -39.542 Base-Backbone interact. energy: -0.267 local terms energy: -73.799070 where: bonds (distance) C4'-P energy: -18.430 bonds (distance) P-C4' energy: -20.066 flat angles C4'-P-C4' energy: -16.486 flat angles P-C4'-P energy: -14.648 tors. eta vs tors. theta energy: -4.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -108.824306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.824306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.824306 (E_RNA) where: Base-Base interactions energy: -49.179 where: short stacking energy: -30.257 Base-Backbone interact. energy: -0.296 local terms energy: -59.349463 where: bonds (distance) C4'-P energy: -10.213 bonds (distance) P-C4' energy: -25.059 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -12.480 tors. eta vs tors. theta energy: 8.295 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: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -104.343416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.343416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.343416 (E_RNA) where: Base-Base interactions energy: -49.232 where: short stacking energy: -39.694 Base-Backbone interact. energy: -0.620 local terms energy: -54.491565 where: bonds (distance) C4'-P energy: -9.091 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -12.947 flat angles P-C4'-P energy: -10.448 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: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -384.287024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.287024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287024 (E_RNA) where: Base-Base interactions energy: -255.529 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.735 local terms energy: -128.023129 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.305 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: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -381.745429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.745429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.745429 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -118.230 Base-Backbone interact. energy: -0.054 local terms energy: -121.420369 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -26.942 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -342.266202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.266202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.266202 (E_RNA) where: Base-Base interactions energy: -225.960 where: short stacking energy: -90.618 Base-Backbone interact. energy: -0.984 local terms energy: -115.321597 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -24.065 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -295.491396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.491396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.491396 (E_RNA) where: Base-Base interactions energy: -198.426 where: short stacking energy: -87.734 Base-Backbone interact. energy: -0.408 local terms energy: -96.657713 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -16.433 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -18.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -165.891431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.891431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.891431 (E_RNA) where: Base-Base interactions energy: -77.166 where: short stacking energy: -62.052 Base-Backbone interact. energy: -0.286 local terms energy: -88.440051 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -19.952 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -13.536 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: 6, replica: 6 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -158.495203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.495203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.495203 (E_RNA) where: Base-Base interactions energy: -75.147 where: short stacking energy: -44.930 Base-Backbone interact. energy: -0.301 local terms energy: -83.047575 where: bonds (distance) C4'-P energy: -20.923 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -117.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.855838 (E_RNA) where: Base-Base interactions energy: -47.791 where: short stacking energy: -33.931 Base-Backbone interact. energy: -0.981 local terms energy: -69.083894 where: bonds (distance) C4'-P energy: -14.694 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -22.408 flat angles P-C4'-P energy: -8.813 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -133.428462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.428462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.428462 (E_RNA) where: Base-Base interactions energy: -54.501 where: short stacking energy: -46.917 Base-Backbone interact. energy: -0.256 local terms energy: -78.671707 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -12.598 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -13.741 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: 50 Temperature: 1.300000 Total energy: -100.909346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.909346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.909346 (E_RNA) where: Base-Base interactions energy: -30.389 where: short stacking energy: -28.085 Base-Backbone interact. energy: -0.378 local terms energy: -70.141967 where: bonds (distance) C4'-P energy: -22.282 bonds (distance) P-C4' energy: -19.315 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -4.089 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: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -107.468975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.468975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.468975 (E_RNA) where: Base-Base interactions energy: -37.755 where: short stacking energy: -31.624 Base-Backbone interact. energy: -0.188 local terms energy: -69.525935 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -9.505 tors. eta vs tors. theta energy: 0.509 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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -402.556227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.556227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.556227 (E_RNA) where: Base-Base interactions energy: -275.224 where: short stacking energy: -128.475 Base-Backbone interact. energy: -0.166 local terms energy: -127.166920 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -39.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -384.435497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.435497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.435497 (E_RNA) where: Base-Base interactions energy: -258.821 where: short stacking energy: -120.970 Base-Backbone interact. energy: -0.326 local terms energy: -125.287606 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -14.273 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: 5 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -332.394940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.394940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.394940 (E_RNA) where: Base-Base interactions energy: -221.373 where: short stacking energy: -96.986 Base-Backbone interact. energy: -0.112 local terms energy: -110.909834 where: bonds (distance) C4'-P energy: -20.821 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -30.065 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: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -299.212070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.212070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.212070 (E_RNA) where: Base-Base interactions energy: -196.913 where: short stacking energy: -89.771 Base-Backbone interact. energy: 1.139 local terms energy: -103.438447 where: bonds (distance) C4'-P energy: -18.296 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -18.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -196.281477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.281477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.281477 (E_RNA) where: Base-Base interactions energy: -109.070 where: short stacking energy: -69.947 Base-Backbone interact. energy: -0.690 local terms energy: -86.521459 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -14.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -128.050466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.050466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.050466 (E_RNA) where: Base-Base interactions energy: -51.877 where: short stacking energy: -34.731 Base-Backbone interact. energy: -0.182 local terms energy: -75.991011 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -0.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -125.834240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.834240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.834240 (E_RNA) where: Base-Base interactions energy: -47.279 where: short stacking energy: -45.649 Base-Backbone interact. energy: -0.735 local terms energy: -77.820377 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -15.466 flat angles P-C4'-P energy: -8.264 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: 8, replica: 9 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -153.371922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.371922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.371922 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -43.182 Base-Backbone interact. energy: -0.196 local terms energy: -72.907922 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -4.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -114.895399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.895399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.895399 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -41.927 Base-Backbone interact. energy: 0.501 local terms energy: -59.255745 where: bonds (distance) C4'-P energy: -12.650 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -16.434 flat angles P-C4'-P energy: -6.190 tors. eta vs tors. theta energy: -3.617 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: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -105.273986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.273986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.273986 (E_RNA) where: Base-Base interactions energy: -36.268 where: short stacking energy: -32.001 Base-Backbone interact. energy: -0.247 local terms energy: -68.758746 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -22.834 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -7.395 tors. eta vs tors. theta energy: 5.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -394.926972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926972 (E_RNA) where: Base-Base interactions energy: -263.347 where: short stacking energy: -120.661 Base-Backbone interact. energy: -0.024 local terms energy: -131.556182 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -18.846 tors. eta vs tors. theta energy: -39.140 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: 2, replica: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -386.275091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.275091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.275091 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.095 local terms energy: -121.119224 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -18.786 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: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -336.096657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.096657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.096657 (E_RNA) where: Base-Base interactions energy: -220.394 where: short stacking energy: -98.260 Base-Backbone interact. energy: -0.701 local terms energy: -115.002115 where: bonds (distance) C4'-P energy: -19.901 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -30.878 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: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -307.723827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.723827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.723827 (E_RNA) where: Base-Base interactions energy: -211.066 where: short stacking energy: -79.276 Base-Backbone interact. energy: -0.203 local terms energy: -96.454845 where: bonds (distance) C4'-P energy: -23.796 bonds (distance) P-C4' energy: -16.495 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -15.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -206.392118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.392118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.392118 (E_RNA) where: Base-Base interactions energy: -112.978 where: short stacking energy: -58.760 Base-Backbone interact. energy: -0.346 local terms energy: -93.068118 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -14.447 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: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -162.920820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.920820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.920820 (E_RNA) where: Base-Base interactions energy: -73.134 where: short stacking energy: -50.434 Base-Backbone interact. energy: -0.183 local terms energy: -89.603902 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -23.375 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -11.603 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: 9 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -200.146623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.146623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.146623 (E_RNA) where: Base-Base interactions energy: -108.140 where: short stacking energy: -57.774 Base-Backbone interact. energy: -0.195 local terms energy: -91.811544 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -23.190 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -14.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -110.995414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.995414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.995414 (E_RNA) where: Base-Base interactions energy: -42.221 where: short stacking energy: -32.009 Base-Backbone interact. energy: 1.869 local terms energy: -70.643068 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: 3.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -118.055688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.055688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.055688 (E_RNA) where: Base-Base interactions energy: -53.396 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.685 local terms energy: -63.974505 where: bonds (distance) C4'-P energy: -19.226 bonds (distance) P-C4' energy: -16.304 flat angles C4'-P-C4' energy: -17.031 flat angles P-C4'-P energy: -9.855 tors. eta vs tors. theta energy: -1.558 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -96.563069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.563069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.563069 (E_RNA) where: Base-Base interactions energy: -33.386 where: short stacking energy: -24.101 Base-Backbone interact. energy: -0.527 local terms energy: -62.650546 where: bonds (distance) C4'-P energy: -12.197 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -20.453 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -393.986821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.986821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.986821 (E_RNA) where: Base-Base interactions energy: -267.333 where: short stacking energy: -126.260 Base-Backbone interact. energy: -0.039 local terms energy: -126.614500 where: bonds (distance) C4'-P energy: -18.270 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -26.071 flat angles P-C4'-P energy: -16.434 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: 2, replica: 7 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -384.477637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.477637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.477637 (E_RNA) where: Base-Base interactions energy: -263.430 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.001 local terms energy: -121.047038 where: bonds (distance) C4'-P energy: -16.713 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -320.409218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.409218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.409218 (E_RNA) where: Base-Base interactions energy: -220.893 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.058 local terms energy: -99.457440 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -28.030 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: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -312.680860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.680860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.680860 (E_RNA) where: Base-Base interactions energy: -205.598 where: short stacking energy: -97.504 Base-Backbone interact. energy: -1.198 local terms energy: -105.884791 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -24.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -216.845362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.845362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.845362 (E_RNA) where: Base-Base interactions energy: -121.433 where: short stacking energy: -63.202 Base-Backbone interact. energy: -0.830 local terms energy: -94.581876 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -218.497607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.497607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.497607 (E_RNA) where: Base-Base interactions energy: -121.205 where: short stacking energy: -82.220 Base-Backbone interact. energy: -0.054 local terms energy: -97.238470 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -16.380 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -20.990 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: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -134.974762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.974762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.974762 (E_RNA) where: Base-Base interactions energy: -59.154 where: short stacking energy: -51.914 Base-Backbone interact. energy: -0.265 local terms energy: -75.555308 where: bonds (distance) C4'-P energy: -22.906 bonds (distance) P-C4' energy: -16.305 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -9.522 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: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -137.790866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.790866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.790866 (E_RNA) where: Base-Base interactions energy: -58.653 where: short stacking energy: -44.331 Base-Backbone interact. energy: -0.124 local terms energy: -79.014101 where: bonds (distance) C4'-P energy: -20.831 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -0.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -126.411161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.411161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.411161 (E_RNA) where: Base-Base interactions energy: -49.702 where: short stacking energy: -42.125 Base-Backbone interact. energy: -0.105 local terms energy: -76.604558 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -14.370 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: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -106.389442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.389442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.389442 (E_RNA) where: Base-Base interactions energy: -36.267 where: short stacking energy: -23.525 Base-Backbone interact. energy: -0.569 local terms energy: -69.553353 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -19.459 flat angles C4'-P-C4' energy: -19.462 flat angles P-C4'-P energy: -11.974 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: 54 Temperature: 0.900000 Total energy: -396.714986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.714986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.714986 (E_RNA) where: Base-Base interactions energy: -267.146 where: short stacking energy: -119.541 Base-Backbone interact. energy: -0.251 local terms energy: -129.318025 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -38.340 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: 54 Temperature: 0.950000 Total energy: -377.960308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.960308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.960308 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.977 local terms energy: -115.140393 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -310.881761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.881761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.881761 (E_RNA) where: Base-Base interactions energy: -202.414 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.578 local terms energy: -107.889106 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -21.484 flat angles P-C4'-P energy: -19.877 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -327.536285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.536285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.536285 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -88.381 Base-Backbone interact. energy: -0.050 local terms energy: -109.515519 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -23.321 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -27.629 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: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -211.157489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.157489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.157489 (E_RNA) where: Base-Base interactions energy: -111.541 where: short stacking energy: -62.590 Base-Backbone interact. energy: 3.550 local terms energy: -103.165574 where: bonds (distance) C4'-P energy: -25.464 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -19.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -170.442436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.442436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.442436 (E_RNA) where: Base-Base interactions energy: -77.997 where: short stacking energy: -42.256 Base-Backbone interact. energy: -1.295 local terms energy: -91.150729 where: bonds (distance) C4'-P energy: -24.503 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -18.398 flat angles P-C4'-P energy: -16.525 tors. eta vs tors. theta energy: -5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -124.453822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.453822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.453822 (E_RNA) where: Base-Base interactions energy: -43.980 where: short stacking energy: -43.980 Base-Backbone interact. energy: -0.229 local terms energy: -80.244834 where: bonds (distance) C4'-P energy: -23.248 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -128.393432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.393432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.393432 (E_RNA) where: Base-Base interactions energy: -55.050 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.047 local terms energy: -73.295710 where: bonds (distance) C4'-P energy: -7.012 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -19.349 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -8.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -121.670958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.670958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.670958 (E_RNA) where: Base-Base interactions energy: -51.493 where: short stacking energy: -47.875 Base-Backbone interact. energy: -1.193 local terms energy: -68.984260 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -13.210 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -5.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -107.136908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.136908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.136908 (E_RNA) where: Base-Base interactions energy: -38.703 where: short stacking energy: -30.592 Base-Backbone interact. energy: 0.222 local terms energy: -68.655274 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -16.402 flat angles P-C4'-P energy: -13.033 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -391.788706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.788706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.788706 (E_RNA) where: Base-Base interactions energy: -268.090 where: short stacking energy: -118.040 Base-Backbone interact. energy: -0.724 local terms energy: -122.975003 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -22.114 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -390.433199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.433199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.433199 (E_RNA) where: Base-Base interactions energy: -262.495 where: short stacking energy: -115.439 Base-Backbone interact. energy: 2.486 local terms energy: -130.423784 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -26.529 flat angles C4'-P-C4' energy: -27.972 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -313.171596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.171596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.171596 (E_RNA) where: Base-Base interactions energy: -208.048 where: short stacking energy: -100.107 Base-Backbone interact. energy: -0.115 local terms energy: -105.008487 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -14.723 tors. eta vs tors. theta energy: -26.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -338.285140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.285140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.285140 (E_RNA) where: Base-Base interactions energy: -223.432 where: short stacking energy: -92.128 Base-Backbone interact. energy: 0.793 local terms energy: -115.646123 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -29.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -213.873042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.873042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.873042 (E_RNA) where: Base-Base interactions energy: -113.011 where: short stacking energy: -69.973 Base-Backbone interact. energy: 0.159 local terms energy: -101.021720 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -15.816 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: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -190.202756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.202756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.202756 (E_RNA) where: Base-Base interactions energy: -105.747 where: short stacking energy: -48.685 Base-Backbone interact. energy: -0.310 local terms energy: -84.145989 where: bonds (distance) C4'-P energy: -19.533 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -10.516 tors. eta vs tors. theta energy: -12.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -132.393418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.393418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.393418 (E_RNA) where: Base-Base interactions energy: -65.337 where: short stacking energy: -50.782 Base-Backbone interact. energy: 1.125 local terms energy: -68.181239 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -5.815 tors. eta vs tors. theta energy: -4.494 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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -145.862223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.862223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.862223 (E_RNA) where: Base-Base interactions energy: -65.706 where: short stacking energy: -58.631 Base-Backbone interact. energy: -0.260 local terms energy: -79.896213 where: bonds (distance) C4'-P energy: -16.566 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -11.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -112.762139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.762139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.762139 (E_RNA) where: Base-Base interactions energy: -37.053 where: short stacking energy: -37.053 Base-Backbone interact. energy: -0.555 local terms energy: -75.154396 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -23.425 flat angles C4'-P-C4' energy: -21.310 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: 1.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -111.281436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.281436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.281436 (E_RNA) where: Base-Base interactions energy: -37.600 where: short stacking energy: -31.649 Base-Backbone interact. energy: 1.200 local terms energy: -74.881115 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -16.169 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -382.759479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.759479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.759479 (E_RNA) where: Base-Base interactions energy: -260.355 where: short stacking energy: -118.599 Base-Backbone interact. energy: -0.003 local terms energy: -122.402311 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -20.628 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -394.897955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.897955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.897955 (E_RNA) where: Base-Base interactions energy: -268.970 where: short stacking energy: -121.585 Base-Backbone interact. energy: -1.210 local terms energy: -124.717709 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -39.561 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: 5 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -354.549751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.549751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.549751 (E_RNA) where: Base-Base interactions energy: -232.490 where: short stacking energy: -99.267 Base-Backbone interact. energy: -0.336 local terms energy: -121.723371 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -24.866 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -301.840619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.840619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.840619 (E_RNA) where: Base-Base interactions energy: -190.407 where: short stacking energy: -83.877 Base-Backbone interact. energy: 0.793 local terms energy: -112.226967 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -24.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -228.946350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.946350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.946350 (E_RNA) where: Base-Base interactions energy: -130.775 where: short stacking energy: -74.232 Base-Backbone interact. energy: -0.155 local terms energy: -98.016661 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -12.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -200.984375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.984375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.984375 (E_RNA) where: Base-Base interactions energy: -111.301 where: short stacking energy: -54.998 Base-Backbone interact. energy: -0.510 local terms energy: -89.173594 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -6.836 tors. eta vs tors. theta energy: -13.947 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: 7, replica: 3 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -122.067380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.067380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.067380 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -46.622 Base-Backbone interact. energy: -1.070 local terms energy: -74.064572 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -17.711 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -120.678684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.678684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.678684 (E_RNA) where: Base-Base interactions energy: -44.536 where: short stacking energy: -40.934 Base-Backbone interact. energy: -0.322 local terms energy: -75.820965 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -16.726 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -10.778 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: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -112.061091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.061091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.061091 (E_RNA) where: Base-Base interactions energy: -30.993 where: short stacking energy: -28.832 Base-Backbone interact. energy: -0.219 local terms energy: -80.848693 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -25.326 flat angles C4'-P-C4' energy: -16.107 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -3.273 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: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -109.959611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.959611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.959611 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -25.588 Base-Backbone interact. energy: -0.037 local terms energy: -61.813985 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.128 flat angles P-C4'-P energy: -13.494 tors. eta vs tors. theta energy: 5.787 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: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -391.002401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002401 (E_RNA) where: Base-Base interactions energy: -265.618 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.008 local terms energy: -125.375673 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -15.003 tors. eta vs tors. theta energy: -35.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -386.812514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.812514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.812514 (E_RNA) where: Base-Base interactions energy: -256.829 where: short stacking energy: -112.154 Base-Backbone interact. energy: -0.014 local terms energy: -129.969163 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -35.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -338.531130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.531130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.531130 (E_RNA) where: Base-Base interactions energy: -225.812 where: short stacking energy: -91.709 Base-Backbone interact. energy: -0.062 local terms energy: -112.657009 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -19.832 flat angles C4'-P-C4' energy: -20.360 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -27.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -313.236833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.236833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.236833 (E_RNA) where: Base-Base interactions energy: -209.833 where: short stacking energy: -90.736 Base-Backbone interact. energy: -0.486 local terms energy: -102.918172 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -22.181 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -23.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -214.121566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.121566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.121566 (E_RNA) where: Base-Base interactions energy: -115.770 where: short stacking energy: -63.867 Base-Backbone interact. energy: -0.450 local terms energy: -97.901550 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -21.581 flat angles C4'-P-C4' energy: -20.938 flat angles P-C4'-P energy: -11.327 tors. eta vs tors. theta energy: -20.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -168.960364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.960364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.960364 (E_RNA) where: Base-Base interactions energy: -101.573 where: short stacking energy: -51.584 Base-Backbone interact. energy: 0.029 local terms energy: -67.417103 where: bonds (distance) C4'-P energy: -17.933 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -12.785 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -4.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -176.769980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.769980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.769980 (E_RNA) where: Base-Base interactions energy: -103.297 where: short stacking energy: -54.724 Base-Backbone interact. energy: -0.627 local terms energy: -72.846527 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -14.945 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -132.830431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.830431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.830431 (E_RNA) where: Base-Base interactions energy: -66.106 where: short stacking energy: -43.314 Base-Backbone interact. energy: -0.197 local terms energy: -66.528180 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -11.557 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -3.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -109.099536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.099536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.099536 (E_RNA) where: Base-Base interactions energy: -49.337 where: short stacking energy: -31.497 Base-Backbone interact. energy: -0.162 local terms energy: -59.600641 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -19.312 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -9.515 tors. eta vs tors. theta energy: 6.194 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: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -123.838888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.838888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.838888 (E_RNA) where: Base-Base interactions energy: -51.364 where: short stacking energy: -44.152 Base-Backbone interact. energy: 0.170 local terms energy: -72.645171 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -8.161 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -390.632234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.632234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.632234 (E_RNA) where: Base-Base interactions energy: -269.853 where: short stacking energy: -117.574 Base-Backbone interact. energy: -0.020 local terms energy: -120.759304 where: bonds (distance) C4'-P energy: -25.034 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -31.207 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: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -387.920456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.920456 (E_RNA) where: Base-Base interactions energy: -269.345 where: short stacking energy: -120.960 Base-Backbone interact. energy: -1.138 local terms energy: -117.437202 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -16.771 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: 3, replica: 5 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -345.176481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.176481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.176481 (E_RNA) where: Base-Base interactions energy: -232.349 where: short stacking energy: -104.992 Base-Backbone interact. energy: 0.449 local terms energy: -113.276460 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.681 tors. eta vs tors. theta energy: -33.226 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: 1 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -302.680343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.680343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.680343 (E_RNA) where: Base-Base interactions energy: -189.857 where: short stacking energy: -83.005 Base-Backbone interact. energy: -0.897 local terms energy: -111.926187 where: bonds (distance) C4'-P energy: -25.206 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -21.032 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: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -208.184984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.184984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.184984 (E_RNA) where: Base-Base interactions energy: -116.623 where: short stacking energy: -58.057 Base-Backbone interact. energy: -2.338 local terms energy: -89.223608 where: bonds (distance) C4'-P energy: -14.655 bonds (distance) P-C4' energy: -21.252 flat angles C4'-P-C4' energy: -23.893 flat angles P-C4'-P energy: -17.417 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -183.511184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.511184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.511184 (E_RNA) where: Base-Base interactions energy: -111.625 where: short stacking energy: -50.737 Base-Backbone interact. energy: -0.107 local terms energy: -71.779176 where: bonds (distance) C4'-P energy: -11.851 bonds (distance) P-C4' energy: -17.545 flat angles C4'-P-C4' energy: -16.489 flat angles P-C4'-P energy: -16.856 tors. eta vs tors. theta energy: -9.038 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: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -164.640656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.640656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.640656 (E_RNA) where: Base-Base interactions energy: -81.494 where: short stacking energy: -54.037 Base-Backbone interact. energy: -0.108 local terms energy: -83.038852 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.138 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -10.472 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: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -112.418337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.418337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.418337 (E_RNA) where: Base-Base interactions energy: -51.049 where: short stacking energy: -39.001 Base-Backbone interact. energy: -0.144 local terms energy: -61.225255 where: bonds (distance) C4'-P energy: -13.128 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.253 flat angles P-C4'-P energy: -6.734 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: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -134.502539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.502539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.502539 (E_RNA) where: Base-Base interactions energy: -53.358 where: short stacking energy: -40.420 Base-Backbone interact. energy: -0.208 local terms energy: -80.937358 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -9.199 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: 8 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -98.359813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.359813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.359813 (E_RNA) where: Base-Base interactions energy: -45.071 where: short stacking energy: -18.519 Base-Backbone interact. energy: -0.673 local terms energy: -52.615784 where: bonds (distance) C4'-P energy: -15.089 bonds (distance) P-C4' energy: -19.635 flat angles C4'-P-C4' energy: -10.773 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: 5.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -391.621287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.621287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.621287 (E_RNA) where: Base-Base interactions energy: -267.183 where: short stacking energy: -118.208 Base-Backbone interact. energy: -0.280 local terms energy: -124.158007 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -17.962 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: 2, replica: 5 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -351.688278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.688278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.688278 (E_RNA) where: Base-Base interactions energy: -230.300 where: short stacking energy: -102.438 Base-Backbone interact. energy: -0.162 local terms energy: -121.226210 where: bonds (distance) C4'-P energy: -23.749 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -23.317 flat angles P-C4'-P energy: -17.857 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -383.759063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.759063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.759063 (E_RNA) where: Base-Base interactions energy: -268.569 where: short stacking energy: -122.549 Base-Backbone interact. energy: -0.293 local terms energy: -114.897506 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -16.286 flat angles C4'-P-C4' energy: -23.101 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -37.997 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: 1 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -313.979565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.979565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.979565 (E_RNA) where: Base-Base interactions energy: -208.128 where: short stacking energy: -92.614 Base-Backbone interact. energy: -1.149 local terms energy: -104.702899 where: bonds (distance) C4'-P energy: -16.399 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -22.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -263.978474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.978474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.978474 (E_RNA) where: Base-Base interactions energy: -154.669 where: short stacking energy: -71.441 Base-Backbone interact. energy: -1.401 local terms energy: -107.909103 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -22.461 flat angles P-C4'-P energy: -13.392 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: 6, replica: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -155.471273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.471273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.471273 (E_RNA) where: Base-Base interactions energy: -83.049 where: short stacking energy: -43.330 Base-Backbone interact. energy: 0.130 local terms energy: -72.552252 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -15.890 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -7.360 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: 7, replica: 4 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -175.185551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.185551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.185551 (E_RNA) where: Base-Base interactions energy: -114.244 where: short stacking energy: -64.006 Base-Backbone interact. energy: -0.195 local terms energy: -60.746946 where: bonds (distance) C4'-P energy: -14.321 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -12.887 flat angles P-C4'-P energy: -5.307 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -143.141545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.141545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.141545 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -43.811 Base-Backbone interact. energy: -0.133 local terms energy: -77.224966 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -12.732 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: 9, replica: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -119.961403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.961403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.961403 (E_RNA) where: Base-Base interactions energy: -40.422 where: short stacking energy: -34.931 Base-Backbone interact. energy: 0.120 local terms energy: -79.659381 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -19.325 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -7.222 tors. eta vs tors. theta energy: -8.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -115.033396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.033396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.033396 (E_RNA) where: Base-Base interactions energy: -59.059 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.735 local terms energy: -55.239335 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -14.892 flat angles C4'-P-C4' energy: -15.430 flat angles P-C4'-P energy: 0.905 tors. eta vs tors. theta energy: -0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -390.370070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.370070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.370070 (E_RNA) where: Base-Base interactions energy: -270.859 where: short stacking energy: -120.739 Base-Backbone interact. energy: -0.307 local terms energy: -119.204104 where: bonds (distance) C4'-P energy: -23.755 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -34.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -341.500194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.500194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.500194 (E_RNA) where: Base-Base interactions energy: -225.867 where: short stacking energy: -86.994 Base-Backbone interact. energy: -0.284 local terms energy: -115.348620 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -20.186 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: 3, replica: 7 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -377.529765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.529765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.529765 (E_RNA) where: Base-Base interactions energy: -260.299 where: short stacking energy: -121.475 Base-Backbone interact. energy: -0.097 local terms energy: -117.133729 where: bonds (distance) C4'-P energy: -19.197 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -285.999725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.999725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.999725 (E_RNA) where: Base-Base interactions energy: -182.376 where: short stacking energy: -81.383 Base-Backbone interact. energy: -0.429 local terms energy: -103.195528 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -17.660 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -18.584 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: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -230.373223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.373223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.373223 (E_RNA) where: Base-Base interactions energy: -138.459 where: short stacking energy: -67.455 Base-Backbone interact. energy: -1.671 local terms energy: -90.243288 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -11.776 tors. eta vs tors. theta energy: -14.711 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -182.567389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.567389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.567389 (E_RNA) where: Base-Base interactions energy: -93.064 where: short stacking energy: -56.311 Base-Backbone interact. energy: -0.319 local terms energy: -89.184395 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -8.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -184.472443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.472443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.472443 (E_RNA) where: Base-Base interactions energy: -96.655 where: short stacking energy: -57.579 Base-Backbone interact. energy: -1.649 local terms energy: -86.168961 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -7.903 tors. eta vs tors. theta energy: -10.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -114.745406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.745406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.745406 (E_RNA) where: Base-Base interactions energy: -52.383 where: short stacking energy: -31.281 Base-Backbone interact. energy: 1.419 local terms energy: -63.781342 where: bonds (distance) C4'-P energy: -17.565 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -16.567 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: 0.397 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: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -125.318635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.318635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.318635 (E_RNA) where: Base-Base interactions energy: -43.661 where: short stacking energy: -43.661 Base-Backbone interact. energy: -0.309 local terms energy: -81.348840 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -5.496 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: 8 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -145.558298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.558298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.558298 (E_RNA) where: Base-Base interactions energy: -65.761 where: short stacking energy: -28.028 Base-Backbone interact. energy: -0.838 local terms energy: -78.959062 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -17.582 tors. eta vs tors. theta energy: -1.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -385.988437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.988437 (E_RNA) where: Base-Base interactions energy: -255.968 where: short stacking energy: -115.823 Base-Backbone interact. energy: -1.326 local terms energy: -128.693660 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -17.363 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -395.275106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275106 (E_RNA) where: Base-Base interactions energy: -271.325 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.539 local terms energy: -123.410967 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -345.702959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.702959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.702959 (E_RNA) where: Base-Base interactions energy: -234.293 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.009 local terms energy: -111.400306 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -291.183697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.183697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183697 (E_RNA) where: Base-Base interactions energy: -192.930 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.227 local terms energy: -98.026478 where: bonds (distance) C4'-P energy: -18.538 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -14.375 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: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -239.146719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.146719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.146719 (E_RNA) where: Base-Base interactions energy: -153.815 where: short stacking energy: -67.958 Base-Backbone interact. energy: -1.342 local terms energy: -83.989836 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -8.924 tors. eta vs tors. theta energy: -17.903 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: 4 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -205.874627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.874627 (E_RNA) where: Base-Base interactions energy: -117.393 where: short stacking energy: -59.615 Base-Backbone interact. energy: -1.109 local terms energy: -87.372683 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -17.516 tors. eta vs tors. theta energy: -5.285 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: 7, replica: 3 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -183.399835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.399835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.399835 (E_RNA) where: Base-Base interactions energy: -115.987 where: short stacking energy: -56.123 Base-Backbone interact. energy: -0.809 local terms energy: -66.603439 where: bonds (distance) C4'-P energy: -14.323 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -14.956 flat angles P-C4'-P energy: -5.520 tors. eta vs tors. theta energy: -14.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -170.368446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.368446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.368446 (E_RNA) where: Base-Base interactions energy: -101.171 where: short stacking energy: -52.969 Base-Backbone interact. energy: 0.223 local terms energy: -69.419691 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -14.304 flat angles P-C4'-P energy: -9.134 tors. eta vs tors. theta energy: -10.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -113.253957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.253957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.253957 (E_RNA) where: Base-Base interactions energy: -46.729 where: short stacking energy: -22.147 Base-Backbone interact. energy: -0.619 local terms energy: -65.906605 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -17.209 flat angles P-C4'-P energy: -7.720 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: 10, replica: 8 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -111.449895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.449895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.449895 (E_RNA) where: Base-Base interactions energy: -36.537 where: short stacking energy: -28.469 Base-Backbone interact. energy: 1.473 local terms energy: -76.386067 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -14.734 flat angles P-C4'-P energy: -10.714 tors. eta vs tors. theta energy: -1.333 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: 62 Temperature: 0.900000 Total energy: -388.229445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.229445 (E_RNA) where: Base-Base interactions energy: -264.519 where: short stacking energy: -113.755 Base-Backbone interact. energy: -0.002 local terms energy: -123.708003 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -36.064 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -385.254622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.254622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.254622 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -118.975 Base-Backbone interact. energy: 0.298 local terms energy: -121.962562 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -34.809 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: 5 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -355.518609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.518609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.518609 (E_RNA) where: Base-Base interactions energy: -238.356 where: short stacking energy: -105.095 Base-Backbone interact. energy: -0.603 local terms energy: -116.559826 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -12.581 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: 4, replica: 1 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -302.469431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.469431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.469431 (E_RNA) where: Base-Base interactions energy: -201.881 where: short stacking energy: -88.885 Base-Backbone interact. energy: 1.146 local terms energy: -101.734416 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -15.323 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -26.576 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: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -245.930169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.930169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.930169 (E_RNA) where: Base-Base interactions energy: -156.662 where: short stacking energy: -81.356 Base-Backbone interact. energy: -1.073 local terms energy: -88.195005 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -15.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -205.732604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.732604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.732604 (E_RNA) where: Base-Base interactions energy: -120.221 where: short stacking energy: -63.001 Base-Backbone interact. energy: -1.169 local terms energy: -84.341887 where: bonds (distance) C4'-P energy: -17.917 bonds (distance) P-C4' energy: -18.532 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -9.787 tors. eta vs tors. theta energy: -13.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -177.542423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.542423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.542423 (E_RNA) where: Base-Base interactions energy: -93.757 where: short stacking energy: -50.051 Base-Backbone interact. energy: 1.250 local terms energy: -85.035625 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -18.360 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: -11.367 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: 8, replica: 6 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -166.641321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.641321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.641321 (E_RNA) where: Base-Base interactions energy: -85.148 where: short stacking energy: -34.554 Base-Backbone interact. energy: -0.314 local terms energy: -81.179489 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -15.516 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -4.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -121.314902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.314902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.314902 (E_RNA) where: Base-Base interactions energy: -44.507 where: short stacking energy: -43.484 Base-Backbone interact. energy: -0.353 local terms energy: -76.454094 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -110.421401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.421401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.421401 (E_RNA) where: Base-Base interactions energy: -37.418 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.095 local terms energy: -72.907948 where: bonds (distance) C4'-P energy: -14.493 bonds (distance) P-C4' energy: -24.620 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -385.648496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.648496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.648496 (E_RNA) where: Base-Base interactions energy: -260.030 where: short stacking energy: -115.666 Base-Backbone interact. energy: -1.151 local terms energy: -124.467167 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -26.802 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -387.546594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.546594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.546594 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.023 local terms energy: -121.762498 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -15.995 tors. eta vs tors. theta energy: -32.764 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: 5 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -348.368603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.368603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.368603 (E_RNA) where: Base-Base interactions energy: -239.833 where: short stacking energy: -108.087 Base-Backbone interact. energy: -1.027 local terms energy: -107.508869 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -32.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -310.728355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.728355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.728355 (E_RNA) where: Base-Base interactions energy: -214.418 where: short stacking energy: -80.907 Base-Backbone interact. energy: -0.431 local terms energy: -95.878842 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -22.609 flat angles P-C4'-P energy: -11.945 tors. eta vs tors. theta energy: -18.813 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -249.973462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.973462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.973462 (E_RNA) where: Base-Base interactions energy: -148.427 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.645 local terms energy: -100.901371 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -19.500 flat angles C4'-P-C4' energy: -18.737 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -19.297 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: 6, replica: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -200.542305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.542305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.542305 (E_RNA) where: Base-Base interactions energy: -112.151 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.181 local terms energy: -88.210749 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -12.636 tors. eta vs tors. theta energy: -8.477 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: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -122.483991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.483991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.483991 (E_RNA) where: Base-Base interactions energy: -49.208 where: short stacking energy: -34.978 Base-Backbone interact. energy: -0.738 local terms energy: -72.538648 where: bonds (distance) C4'-P energy: -16.219 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -20.104 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -1.451 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: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -123.555421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.555421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.555421 (E_RNA) where: Base-Base interactions energy: -49.323 where: short stacking energy: -49.323 Base-Backbone interact. energy: 0.047 local terms energy: -74.279171 where: bonds (distance) C4'-P energy: -13.542 bonds (distance) P-C4' energy: -17.449 flat angles C4'-P-C4' energy: -23.152 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -5.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -110.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.850065 (E_RNA) where: Base-Base interactions energy: -39.640 where: short stacking energy: -33.095 Base-Backbone interact. energy: -0.662 local terms energy: -70.548350 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -15.258 flat angles P-C4'-P energy: -12.059 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -119.476890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.476890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.476890 (E_RNA) where: Base-Base interactions energy: -60.722 where: short stacking energy: -49.785 Base-Backbone interact. energy: 0.546 local terms energy: -59.300572 where: bonds (distance) C4'-P energy: -8.009 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -13.329 flat angles P-C4'-P energy: -15.313 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: 10 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -386.065921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.065921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.065921 (E_RNA) where: Base-Base interactions energy: -261.532 where: short stacking energy: -117.474 Base-Backbone interact. energy: -0.127 local terms energy: -124.406887 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -37.353 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: 7 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -401.270770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.270770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.270770 (E_RNA) where: Base-Base interactions energy: -272.046 where: short stacking energy: -120.312 Base-Backbone interact. energy: -0.003 local terms energy: -129.222120 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.598 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: 1 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -309.879058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.879058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.879058 (E_RNA) where: Base-Base interactions energy: -209.951 where: short stacking energy: -90.271 Base-Backbone interact. energy: -1.853 local terms energy: -98.074672 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -17.862 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -22.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -321.807803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.807803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.807803 (E_RNA) where: Base-Base interactions energy: -212.726 where: short stacking energy: -101.452 Base-Backbone interact. energy: -0.526 local terms energy: -108.556146 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -269.604001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.604001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.604001 (E_RNA) where: Base-Base interactions energy: -168.456 where: short stacking energy: -72.984 Base-Backbone interact. energy: -0.892 local terms energy: -100.255946 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -18.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -230.196030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.196030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.196030 (E_RNA) where: Base-Base interactions energy: -154.113 where: short stacking energy: -70.470 Base-Backbone interact. energy: 0.747 local terms energy: -76.829448 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -15.094 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: 64 Temperature: 1.200000 Total energy: -132.621520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.621520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.621520 (E_RNA) where: Base-Base interactions energy: -60.125 where: short stacking energy: -35.928 Base-Backbone interact. energy: -0.364 local terms energy: -72.132750 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -17.084 flat angles C4'-P-C4' energy: -10.024 flat angles P-C4'-P energy: -19.155 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: 8, replica: 8 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -121.733758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.733758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.733758 (E_RNA) where: Base-Base interactions energy: -54.206 where: short stacking energy: -33.121 Base-Backbone interact. energy: -0.455 local terms energy: -67.072795 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -14.938 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -18.440 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -123.798122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.798122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.798122 (E_RNA) where: Base-Base interactions energy: -53.560 where: short stacking energy: -38.223 Base-Backbone interact. energy: 0.015 local terms energy: -70.253402 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -18.321 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: 0.599 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: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -111.904876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.904876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.904876 (E_RNA) where: Base-Base interactions energy: -37.750 where: short stacking energy: -37.012 Base-Backbone interact. energy: -0.109 local terms energy: -74.046281 where: bonds (distance) C4'-P energy: -18.573 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -16.711 flat angles P-C4'-P energy: -8.929 tors. eta vs tors. theta energy: -6.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -385.398682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.398682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.398682 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -124.026 Base-Backbone interact. energy: -0.002 local terms energy: -122.809816 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -36.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -393.288600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.288600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.288600 (E_RNA) where: Base-Base interactions energy: -266.953 where: short stacking energy: -120.772 Base-Backbone interact. energy: -0.358 local terms energy: -125.978105 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -36.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -323.142576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.142576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142576 (E_RNA) where: Base-Base interactions energy: -214.413 where: short stacking energy: -95.566 Base-Backbone interact. energy: -0.587 local terms energy: -108.142687 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -16.836 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: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -309.202510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.202510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.202510 (E_RNA) where: Base-Base interactions energy: -196.789 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.175 local terms energy: -112.238487 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -26.762 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -28.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -277.832270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.832270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.832270 (E_RNA) where: Base-Base interactions energy: -186.068 where: short stacking energy: -79.610 Base-Backbone interact. energy: -0.932 local terms energy: -90.832053 where: bonds (distance) C4'-P energy: -20.808 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -20.251 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: 4 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -223.975262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.975262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.975262 (E_RNA) where: Base-Base interactions energy: -140.669 where: short stacking energy: -55.118 Base-Backbone interact. energy: -0.654 local terms energy: -82.652448 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -11.983 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -7.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -137.259380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.259380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.259380 (E_RNA) where: Base-Base interactions energy: -73.450 where: short stacking energy: -42.186 Base-Backbone interact. energy: 1.358 local terms energy: -65.167550 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -15.372 flat angles P-C4'-P energy: -6.812 tors. eta vs tors. theta energy: -2.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -124.101974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.101974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.101974 (E_RNA) where: Base-Base interactions energy: -43.521 where: short stacking energy: -43.496 Base-Backbone interact. energy: -0.019 local terms energy: -80.561864 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -7.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -103.889005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.889005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.889005 (E_RNA) where: Base-Base interactions energy: -39.698 where: short stacking energy: -27.264 Base-Backbone interact. energy: 0.300 local terms energy: -64.490432 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -11.327 flat angles P-C4'-P energy: -12.840 tors. eta vs tors. theta energy: 0.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -108.026856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.026856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.026856 (E_RNA) where: Base-Base interactions energy: -44.314 where: short stacking energy: -40.943 Base-Backbone interact. energy: -0.369 local terms energy: -63.344221 where: bonds (distance) C4'-P energy: -16.494 bonds (distance) P-C4' energy: -18.405 flat angles C4'-P-C4' energy: -19.314 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: 1.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -391.783230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.783230 (E_RNA) where: Base-Base interactions energy: -267.967 where: short stacking energy: -121.154 Base-Backbone interact. energy: -0.102 local terms energy: -123.714179 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -18.308 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -386.898800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.898800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898800 (E_RNA) where: Base-Base interactions energy: -267.846 where: short stacking energy: -121.810 Base-Backbone interact. energy: -1.064 local terms energy: -117.988807 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -27.347 flat angles P-C4'-P energy: -12.783 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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -325.752538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.752538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.752538 (E_RNA) where: Base-Base interactions energy: -220.712 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.954 local terms energy: -104.086148 where: bonds (distance) C4'-P energy: -19.356 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -26.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -335.131748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.131748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.131748 (E_RNA) where: Base-Base interactions energy: -226.086 where: short stacking energy: -93.262 Base-Backbone interact. energy: -0.065 local terms energy: -108.980995 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -27.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -304.810820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.810820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.810820 (E_RNA) where: Base-Base interactions energy: -208.757 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.050 local terms energy: -96.003603 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -25.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -265.900469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.900469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.900469 (E_RNA) where: Base-Base interactions energy: -157.188 where: short stacking energy: -84.789 Base-Backbone interact. energy: -0.933 local terms energy: -107.779712 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -22.048 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -24.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -122.532568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.532568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.532568 (E_RNA) where: Base-Base interactions energy: -49.455 where: short stacking energy: -45.908 Base-Backbone interact. energy: -0.135 local terms energy: -72.942432 where: bonds (distance) C4'-P energy: -19.129 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -15.493 flat angles P-C4'-P energy: -11.551 tors. eta vs tors. theta energy: -5.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -122.227226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.227226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.227226 (E_RNA) where: Base-Base interactions energy: -41.110 where: short stacking energy: -41.110 Base-Backbone interact. energy: -0.079 local terms energy: -81.038804 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -16.927 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -0.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -126.632911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.632911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.632911 (E_RNA) where: Base-Base interactions energy: -60.634 where: short stacking energy: -55.448 Base-Backbone interact. energy: -0.204 local terms energy: -65.795591 where: bonds (distance) C4'-P energy: -13.593 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -9.410 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: 10, replica: 2 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -113.843029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.843029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.843029 (E_RNA) where: Base-Base interactions energy: -47.627 where: short stacking energy: -42.388 Base-Backbone interact. energy: -0.533 local terms energy: -65.682799 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -24.279 flat angles C4'-P-C4' energy: -16.615 flat angles P-C4'-P energy: -3.358 tors. eta vs tors. theta energy: -5.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -396.942804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.942804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.942804 (E_RNA) where: Base-Base interactions energy: -265.360 where: short stacking energy: -119.486 Base-Backbone interact. energy: -0.433 local terms energy: -131.149665 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -19.756 tors. eta vs tors. theta energy: -39.443 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: 7 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -384.063557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.063557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.063557 (E_RNA) where: Base-Base interactions energy: -259.412 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.220 local terms energy: -124.431928 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.376 tors. eta vs tors. theta energy: -34.137 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -320.903213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.903213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.903213 (E_RNA) where: Base-Base interactions energy: -210.696 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.924 local terms energy: -109.283446 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -27.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -330.529326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.529326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.529326 (E_RNA) where: Base-Base interactions energy: -211.191 where: short stacking energy: -96.114 Base-Backbone interact. energy: -0.804 local terms energy: -118.533667 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -15.394 tors. eta vs tors. theta energy: -30.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -305.368777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.368777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.368777 (E_RNA) where: Base-Base interactions energy: -205.064 where: short stacking energy: -81.064 Base-Backbone interact. energy: -1.209 local terms energy: -99.096088 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -20.701 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -19.589 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: 4 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -280.502559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.502559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.502559 (E_RNA) where: Base-Base interactions energy: -163.279 where: short stacking energy: -75.592 Base-Backbone interact. energy: -0.581 local terms energy: -116.642729 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -25.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -134.004867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.004867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.004867 (E_RNA) where: Base-Base interactions energy: -48.831 where: short stacking energy: -37.714 Base-Backbone interact. energy: -0.171 local terms energy: -85.002378 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -1.237 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: 6 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -115.508565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508565 (E_RNA) where: Base-Base interactions energy: -50.605 where: short stacking energy: -41.575 Base-Backbone interact. energy: 0.260 local terms energy: -65.164228 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -14.264 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -9.183 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: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -112.738606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.738606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.738606 (E_RNA) where: Base-Base interactions energy: -41.259 where: short stacking energy: -33.534 Base-Backbone interact. energy: 0.200 local terms energy: -71.679582 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: 1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -104.283719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.283719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.283719 (E_RNA) where: Base-Base interactions energy: -31.460 where: short stacking energy: -29.240 Base-Backbone interact. energy: -0.121 local terms energy: -72.702840 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -18.698 flat angles C4'-P-C4' energy: -19.418 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: 2.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -386.027940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.027940 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -118.865 Base-Backbone interact. energy: -0.018 local terms energy: -127.377943 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -36.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -383.126352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.126352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.126352 (E_RNA) where: Base-Base interactions energy: -260.884 where: short stacking energy: -110.569 Base-Backbone interact. energy: -0.081 local terms energy: -122.161554 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -26.756 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -33.063 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: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -325.432276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.432276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.432276 (E_RNA) where: Base-Base interactions energy: -210.747 where: short stacking energy: -95.161 Base-Backbone interact. energy: -0.184 local terms energy: -114.501123 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -29.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -307.441436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.441436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.441436 (E_RNA) where: Base-Base interactions energy: -207.501 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.436 local terms energy: -99.504985 where: bonds (distance) C4'-P energy: -12.187 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -23.659 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -308.881628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.881628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.881628 (E_RNA) where: Base-Base interactions energy: -199.655 where: short stacking energy: -93.080 Base-Backbone interact. energy: -0.344 local terms energy: -108.883235 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -31.326 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: 6, replica: 1 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -290.617329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.617329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.617329 (E_RNA) where: Base-Base interactions energy: -187.452 where: short stacking energy: -70.975 Base-Backbone interact. energy: -1.541 local terms energy: -101.624813 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -21.482 flat angles C4'-P-C4' energy: -22.018 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -20.338 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: 7, replica: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -131.490739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.490739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.490739 (E_RNA) where: Base-Base interactions energy: -63.037 where: short stacking energy: -41.005 Base-Backbone interact. energy: -0.258 local terms energy: -68.195694 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -3.206 tors. eta vs tors. theta energy: -5.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -146.139533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.139533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.139533 (E_RNA) where: Base-Base interactions energy: -73.355 where: short stacking energy: -37.924 Base-Backbone interact. energy: -0.836 local terms energy: -71.947814 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -7.501 tors. eta vs tors. theta energy: -8.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -137.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.641984 (E_RNA) where: Base-Base interactions energy: -63.021 where: short stacking energy: -62.692 Base-Backbone interact. energy: -0.149 local terms energy: -74.471594 where: bonds (distance) C4'-P energy: -12.565 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -15.345 flat angles P-C4'-P energy: -9.727 tors. eta vs tors. theta energy: -15.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -108.871185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.871185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.871185 (E_RNA) where: Base-Base interactions energy: -41.977 where: short stacking energy: -39.056 Base-Backbone interact. energy: 0.159 local terms energy: -67.052924 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -9.229 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: -7.076 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: 69 Temperature: 0.900000 Total energy: -384.854856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.854856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.854856 (E_RNA) where: Base-Base interactions energy: -269.906 where: short stacking energy: -118.702 Base-Backbone interact. energy: -0.447 local terms energy: -114.501076 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -19.617 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -387.154967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.154967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.154967 (E_RNA) where: Base-Base interactions energy: -265.040 where: short stacking energy: -115.381 Base-Backbone interact. energy: -0.093 local terms energy: -122.021796 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -19.564 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -324.761766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.761766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.761766 (E_RNA) where: Base-Base interactions energy: -206.099 where: short stacking energy: -85.389 Base-Backbone interact. energy: -0.037 local terms energy: -118.625652 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -17.925 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -339.812712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.812712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.812712 (E_RNA) where: Base-Base interactions energy: -222.760 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.636 local terms energy: -116.416997 where: bonds (distance) C4'-P energy: -17.791 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -19.052 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: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -310.976106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.976106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.976106 (E_RNA) where: Base-Base interactions energy: -200.489 where: short stacking energy: -94.558 Base-Backbone interact. energy: 2.047 local terms energy: -112.534081 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -292.032470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.032470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.032470 (E_RNA) where: Base-Base interactions energy: -189.983 where: short stacking energy: -76.881 Base-Backbone interact. energy: -1.144 local terms energy: -100.905590 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -18.855 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: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -126.471225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.471225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.471225 (E_RNA) where: Base-Base interactions energy: -45.808 where: short stacking energy: -41.224 Base-Backbone interact. energy: -0.122 local terms energy: -80.541895 where: bonds (distance) C4'-P energy: -16.492 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -16.225 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -7.124 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: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -127.558555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.558555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.558555 (E_RNA) where: Base-Base interactions energy: -44.384 where: short stacking energy: -44.384 Base-Backbone interact. energy: 0.279 local terms energy: -83.453386 where: bonds (distance) C4'-P energy: -19.298 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -113.909915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.909915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.909915 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -37.060 Base-Backbone interact. energy: -0.188 local terms energy: -73.562836 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -4.414 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: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -105.562129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.562129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.562129 (E_RNA) where: Base-Base interactions energy: -49.873 where: short stacking energy: -27.356 Base-Backbone interact. energy: -1.752 local terms energy: -53.937076 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -17.451 flat angles C4'-P-C4' energy: -14.185 flat angles P-C4'-P energy: -9.679 tors. eta vs tors. theta energy: 7.869 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -389.292578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.292578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.292578 (E_RNA) where: Base-Base interactions energy: -269.055 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.399 local terms energy: -119.839448 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -23.897 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -378.376709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.376709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.376709 (E_RNA) where: Base-Base interactions energy: -257.550 where: short stacking energy: -120.579 Base-Backbone interact. energy: -0.074 local terms energy: -120.753189 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -21.050 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -341.233855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.233855 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -107.961 Base-Backbone interact. energy: -0.961 local terms energy: -111.300384 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -23.000 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -10.558 tors. eta vs tors. theta energy: -31.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -335.965059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.965059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.965059 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -88.905 Base-Backbone interact. energy: -0.011 local terms energy: -108.554816 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -18.394 flat angles P-C4'-P energy: -18.744 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: 5, replica: 9 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -311.885313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.885313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.885313 (E_RNA) where: Base-Base interactions energy: -209.619 where: short stacking energy: -89.319 Base-Backbone interact. energy: 0.810 local terms energy: -103.076684 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -22.415 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: 1 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -285.949172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.949172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.949172 (E_RNA) where: Base-Base interactions energy: -179.724 where: short stacking energy: -72.198 Base-Backbone interact. energy: 1.894 local terms energy: -108.118927 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -22.493 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -20.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -124.763550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.763550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.763550 (E_RNA) where: Base-Base interactions energy: -54.917 where: short stacking energy: -36.898 Base-Backbone interact. energy: -0.261 local terms energy: -69.585624 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -21.041 flat angles P-C4'-P energy: -8.257 tors. eta vs tors. theta energy: 4.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -126.922457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.922457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.922457 (E_RNA) where: Base-Base interactions energy: -52.632 where: short stacking energy: -50.714 Base-Backbone interact. energy: -0.869 local terms energy: -73.421251 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -9.734 flat angles P-C4'-P energy: -9.534 tors. eta vs tors. theta energy: -6.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -110.347481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.347481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.347481 (E_RNA) where: Base-Base interactions energy: -38.420 where: short stacking energy: -32.234 Base-Backbone interact. energy: -0.369 local terms energy: -71.558869 where: bonds (distance) C4'-P energy: -16.306 bonds (distance) P-C4' energy: -20.020 flat angles C4'-P-C4' energy: -16.579 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -5.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -111.784401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.784401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.784401 (E_RNA) where: Base-Base interactions energy: -42.868 where: short stacking energy: -37.417 Base-Backbone interact. energy: -0.059 local terms energy: -68.857562 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -16.455 flat angles C4'-P-C4' energy: -22.957 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: 0.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -393.690400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.690400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.690400 (E_RNA) where: Base-Base interactions energy: -272.479 where: short stacking energy: -127.135 Base-Backbone interact. energy: -0.631 local terms energy: -120.581232 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -22.121 flat angles P-C4'-P energy: -16.985 tors. eta vs tors. theta energy: -35.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -386.651595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.651595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651595 (E_RNA) where: Base-Base interactions energy: -258.694 where: short stacking energy: -119.567 Base-Backbone interact. energy: -0.010 local terms energy: -127.947954 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -23.332 flat angles P-C4'-P energy: -19.269 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: 3, replica: 4 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -365.166185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.166185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.166185 (E_RNA) where: Base-Base interactions energy: -244.907 where: short stacking energy: -108.754 Base-Backbone interact. energy: -0.010 local terms energy: -120.248829 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -34.983 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: 5 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -337.974891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.974891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.974891 (E_RNA) where: Base-Base interactions energy: -218.074 where: short stacking energy: -91.581 Base-Backbone interact. energy: -0.066 local terms energy: -119.834203 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.957 tors. eta vs tors. theta energy: -31.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -321.390871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.390871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.390871 (E_RNA) where: Base-Base interactions energy: -211.730 where: short stacking energy: -95.522 Base-Backbone interact. energy: -0.516 local terms energy: -109.144729 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -21.535 flat angles P-C4'-P energy: -13.355 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: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -312.226400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.226400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.226400 (E_RNA) where: Base-Base interactions energy: -199.036 where: short stacking energy: -82.017 Base-Backbone interact. energy: -0.245 local terms energy: -112.944755 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.728 tors. eta vs tors. theta energy: -21.121 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: 2 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -134.070210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.070210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.070210 (E_RNA) where: Base-Base interactions energy: -61.174 where: short stacking energy: -39.103 Base-Backbone interact. energy: 0.958 local terms energy: -73.854044 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -4.947 tors. eta vs tors. theta energy: -4.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -110.958924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.958924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.958924 (E_RNA) where: Base-Base interactions energy: -42.890 where: short stacking energy: -40.527 Base-Backbone interact. energy: -1.205 local terms energy: -66.864712 where: bonds (distance) C4'-P energy: -15.599 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -18.571 flat angles P-C4'-P energy: -10.250 tors. eta vs tors. theta energy: -4.134 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: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -111.591565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.591565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.591565 (E_RNA) where: Base-Base interactions energy: -42.295 where: short stacking energy: -33.690 Base-Backbone interact. energy: 0.917 local terms energy: -70.213127 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -7.218 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: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -112.363047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.363047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.363047 (E_RNA) where: Base-Base interactions energy: -47.598 where: short stacking energy: -25.562 Base-Backbone interact. energy: -0.412 local terms energy: -64.353162 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -10.903 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -397.395341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.395341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.395341 (E_RNA) where: Base-Base interactions energy: -275.896 where: short stacking energy: -121.685 Base-Backbone interact. energy: -0.310 local terms energy: -121.189483 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -32.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -389.655595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.655595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.655595 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.694 local terms energy: -125.548713 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -18.063 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: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -334.796128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.796128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.796128 (E_RNA) where: Base-Base interactions energy: -222.351 where: short stacking energy: -95.006 Base-Backbone interact. energy: 0.397 local terms energy: -112.841211 where: bonds (distance) C4'-P energy: -19.731 bonds (distance) P-C4' energy: -22.442 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -28.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -360.998861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.998861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.998861 (E_RNA) where: Base-Base interactions energy: -239.927 where: short stacking energy: -101.708 Base-Backbone interact. energy: -0.000 local terms energy: -121.071709 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -36.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -314.576447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.576447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.576447 (E_RNA) where: Base-Base interactions energy: -203.638 where: short stacking energy: -91.972 Base-Backbone interact. energy: -2.546 local terms energy: -108.393188 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -20.967 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -19.657 tors. eta vs tors. theta energy: -23.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -288.972506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.972506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.972506 (E_RNA) where: Base-Base interactions energy: -191.104 where: short stacking energy: -87.958 Base-Backbone interact. energy: -0.122 local terms energy: -97.746975 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -16.800 flat angles C4'-P-C4' energy: -15.621 flat angles P-C4'-P energy: -17.124 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: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -127.901506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901506 (E_RNA) where: Base-Base interactions energy: -56.284 where: short stacking energy: -49.859 Base-Backbone interact. energy: 1.718 local terms energy: -73.335736 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -2.331 tors. eta vs tors. theta energy: -10.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -152.425577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.425577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.425577 (E_RNA) where: Base-Base interactions energy: -80.334 where: short stacking energy: -44.998 Base-Backbone interact. energy: -0.929 local terms energy: -71.161818 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -14.589 flat angles C4'-P-C4' energy: -14.481 flat angles P-C4'-P energy: -12.590 tors. eta vs tors. theta energy: -8.874 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: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -109.759804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.759804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.759804 (E_RNA) where: Base-Base interactions energy: -38.700 where: short stacking energy: -38.256 Base-Backbone interact. energy: 0.094 local terms energy: -71.153199 where: bonds (distance) C4'-P energy: -16.299 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -6.463 tors. eta vs tors. theta energy: -3.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -117.381683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.381683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.381683 (E_RNA) where: Base-Base interactions energy: -37.655 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.074 local terms energy: -79.652634 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -24.885 flat angles C4'-P-C4' energy: -14.967 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -403.774338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.774338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.774338 (E_RNA) where: Base-Base interactions energy: -270.835 where: short stacking energy: -130.738 Base-Backbone interact. energy: -0.040 local terms energy: -132.899329 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -37.903 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: 73 Temperature: 0.950000 Total energy: -380.818296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.818296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.818296 (E_RNA) where: Base-Base interactions energy: -252.249 where: short stacking energy: -116.166 Base-Backbone interact. energy: -0.028 local terms energy: -128.541473 where: bonds (distance) C4'-P energy: -23.711 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -342.455711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.455711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.455711 (E_RNA) where: Base-Base interactions energy: -229.105 where: short stacking energy: -96.930 Base-Backbone interact. energy: -1.252 local terms energy: -112.098783 where: bonds (distance) C4'-P energy: -13.144 bonds (distance) P-C4' energy: -22.531 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -29.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -369.366444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.366444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.366444 (E_RNA) where: Base-Base interactions energy: -249.682 where: short stacking energy: -112.688 Base-Backbone interact. energy: -0.002 local terms energy: -119.682297 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -18.195 tors. eta vs tors. theta energy: -32.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -310.877723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.877723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.877723 (E_RNA) where: Base-Base interactions energy: -203.023 where: short stacking energy: -90.283 Base-Backbone interact. energy: -0.384 local terms energy: -107.470286 where: bonds (distance) C4'-P energy: -22.607 bonds (distance) P-C4' energy: -21.677 flat angles C4'-P-C4' energy: -22.647 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -24.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -234.565878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.565878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565878 (E_RNA) where: Base-Base interactions energy: -147.970 where: short stacking energy: -62.708 Base-Backbone interact. energy: 0.485 local terms energy: -87.081113 where: bonds (distance) C4'-P energy: -14.421 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -14.471 tors. eta vs tors. theta energy: -11.619 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: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -126.771180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.771180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.771180 (E_RNA) where: Base-Base interactions energy: -59.034 where: short stacking energy: -42.135 Base-Backbone interact. energy: -0.537 local terms energy: -67.199536 where: bonds (distance) C4'-P energy: -17.912 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -7.918 tors. eta vs tors. theta energy: 2.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -175.415661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.415661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.415661 (E_RNA) where: Base-Base interactions energy: -94.019 where: short stacking energy: -47.865 Base-Backbone interact. energy: -0.136 local terms energy: -81.260744 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -12.979 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: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -115.038277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.038277 (E_RNA) where: Base-Base interactions energy: -39.095 where: short stacking energy: -27.764 Base-Backbone interact. energy: -0.371 local terms energy: -75.572713 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -17.988 flat angles C4'-P-C4' energy: -20.482 flat angles P-C4'-P energy: -10.767 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -107.775527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.775527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.775527 (E_RNA) where: Base-Base interactions energy: -32.602 where: short stacking energy: -31.743 Base-Backbone interact. energy: 0.419 local terms energy: -75.592198 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -18.438 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -379.785938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785938 (E_RNA) where: Base-Base interactions energy: -258.425 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.000 local terms energy: -121.360763 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -20.107 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: 2, replica: 10 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -383.536875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.536875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.536875 (E_RNA) where: Base-Base interactions energy: -257.229 where: short stacking energy: -121.422 Base-Backbone interact. energy: -0.013 local terms energy: -126.294980 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -24.658 flat angles P-C4'-P energy: -15.546 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -378.486667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.486667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.486667 (E_RNA) where: Base-Base interactions energy: -258.405 where: short stacking energy: -115.495 Base-Backbone interact. energy: -0.074 local terms energy: -120.007687 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -335.050041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.050041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.050041 (E_RNA) where: Base-Base interactions energy: -233.220 where: short stacking energy: -88.219 Base-Backbone interact. energy: -0.192 local terms energy: -101.638446 where: bonds (distance) C4'-P energy: -19.953 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -22.126 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -20.676 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: 5, replica: 9 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -295.088641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.088641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.088641 (E_RNA) where: Base-Base interactions energy: -200.299 where: short stacking energy: -87.803 Base-Backbone interact. energy: -0.008 local terms energy: -94.781542 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -19.112 flat angles P-C4'-P energy: -12.472 tors. eta vs tors. theta energy: -20.887 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: 6, replica: 1 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -226.838159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.838159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.838159 (E_RNA) where: Base-Base interactions energy: -136.273 where: short stacking energy: -68.009 Base-Backbone interact. energy: -1.155 local terms energy: -89.410525 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -7.129 tors. eta vs tors. theta energy: -17.430 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: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -154.865706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.865706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.865706 (E_RNA) where: Base-Base interactions energy: -78.721 where: short stacking energy: -33.277 Base-Backbone interact. energy: 0.033 local terms energy: -76.177311 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -3.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -126.885284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.885284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.885284 (E_RNA) where: Base-Base interactions energy: -57.973 where: short stacking energy: -58.573 Base-Backbone interact. energy: -0.213 local terms energy: -68.699641 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -14.648 flat angles C4'-P-C4' energy: -14.206 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -9.071 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -130.191945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.191945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.191945 (E_RNA) where: Base-Base interactions energy: -55.892 where: short stacking energy: -28.114 Base-Backbone interact. energy: -0.159 local terms energy: -74.140409 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -14.722 flat angles P-C4'-P energy: -10.824 tors. eta vs tors. theta energy: 1.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -106.238422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.238422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.238422 (E_RNA) where: Base-Base interactions energy: -41.882 where: short stacking energy: -34.730 Base-Backbone interact. energy: -0.513 local terms energy: -63.844170 where: bonds (distance) C4'-P energy: -18.082 bonds (distance) P-C4' energy: -17.048 flat angles C4'-P-C4' energy: -17.078 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: 1.791 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: 75 Temperature: 0.900000 Total energy: -393.452516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.452516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.452516 (E_RNA) where: Base-Base interactions energy: -264.249 where: short stacking energy: -118.821 Base-Backbone interact. energy: -0.000 local terms energy: -129.202784 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -25.378 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -34.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -392.813886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.813886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.813886 (E_RNA) where: Base-Base interactions energy: -265.928 where: short stacking energy: -117.906 Base-Backbone interact. energy: -0.001 local terms energy: -126.885222 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -38.839 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: 3, replica: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -381.205991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.205991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.205991 (E_RNA) where: Base-Base interactions energy: -259.495 where: short stacking energy: -118.166 Base-Backbone interact. energy: -0.010 local terms energy: -121.701223 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.260 tors. eta vs tors. theta energy: -37.360 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: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -321.686227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.686227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.686227 (E_RNA) where: Base-Base interactions energy: -213.932 where: short stacking energy: -90.769 Base-Backbone interact. energy: -0.375 local terms energy: -107.378600 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -25.372 flat angles P-C4'-P energy: -10.848 tors. eta vs tors. theta energy: -28.322 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: 9 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -269.029109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.029109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.029109 (E_RNA) where: Base-Base interactions energy: -170.663 where: short stacking energy: -86.004 Base-Backbone interact. energy: -1.235 local terms energy: -97.130662 where: bonds (distance) C4'-P energy: -15.589 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -13.874 tors. eta vs tors. theta energy: -25.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -212.289460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289460 (E_RNA) where: Base-Base interactions energy: -127.491 where: short stacking energy: -61.430 Base-Backbone interact. energy: -0.427 local terms energy: -84.371690 where: bonds (distance) C4'-P energy: -15.787 bonds (distance) P-C4' energy: -23.622 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -9.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -169.148993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.148993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.148993 (E_RNA) where: Base-Base interactions energy: -74.822 where: short stacking energy: -49.653 Base-Backbone interact. energy: -0.609 local terms energy: -93.717731 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -16.126 tors. eta vs tors. theta energy: -9.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -128.649060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.649060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.649060 (E_RNA) where: Base-Base interactions energy: -64.457 where: short stacking energy: -49.707 Base-Backbone interact. energy: -0.129 local terms energy: -64.063680 where: bonds (distance) C4'-P energy: -10.434 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -22.690 flat angles P-C4'-P energy: -9.574 tors. eta vs tors. theta energy: -2.044 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: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -118.329267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.329267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.329267 (E_RNA) where: Base-Base interactions energy: -52.042 where: short stacking energy: -37.318 Base-Backbone interact. energy: -0.040 local terms energy: -66.246699 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -8.820 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: 8 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -108.618932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.618932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.618932 (E_RNA) where: Base-Base interactions energy: -37.149 where: short stacking energy: -29.969 Base-Backbone interact. energy: -0.292 local terms energy: -71.178474 where: bonds (distance) C4'-P energy: -19.849 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -11.359 tors. eta vs tors. theta energy: -1.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -401.734007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.734007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.734007 (E_RNA) where: Base-Base interactions energy: -275.324 where: short stacking energy: -124.432 Base-Backbone interact. energy: -0.008 local terms energy: -126.402237 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -18.319 tors. eta vs tors. theta energy: -36.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -379.886270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.886270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.886270 (E_RNA) where: Base-Base interactions energy: -263.864 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.225 local terms energy: -115.797045 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -22.138 flat angles P-C4'-P energy: -17.481 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: 3, replica: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -373.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.876584 (E_RNA) where: Base-Base interactions energy: -247.268 where: short stacking energy: -115.207 Base-Backbone interact. energy: -0.076 local terms energy: -126.532228 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -21.046 flat angles C4'-P-C4' energy: -25.850 flat angles P-C4'-P energy: -20.624 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: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -324.010141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.010141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.010141 (E_RNA) where: Base-Base interactions energy: -218.684 where: short stacking energy: -103.607 Base-Backbone interact. energy: -0.024 local terms energy: -105.301944 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -22.122 flat angles P-C4'-P energy: -15.455 tors. eta vs tors. theta energy: -27.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -260.416160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.416160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.416160 (E_RNA) where: Base-Base interactions energy: -161.698 where: short stacking energy: -78.342 Base-Backbone interact. energy: -1.783 local terms energy: -96.934937 where: bonds (distance) C4'-P energy: -18.929 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -20.375 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -21.599 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: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -217.626885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.626885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.626885 (E_RNA) where: Base-Base interactions energy: -129.074 where: short stacking energy: -63.666 Base-Backbone interact. energy: -0.059 local terms energy: -88.493911 where: bonds (distance) C4'-P energy: -18.043 bonds (distance) P-C4' energy: -18.558 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -200.109561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.109561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.109561 (E_RNA) where: Base-Base interactions energy: -105.503 where: short stacking energy: -50.172 Base-Backbone interact. energy: 1.287 local terms energy: -95.893049 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -14.941 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: 2 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -153.636658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.636658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.636658 (E_RNA) where: Base-Base interactions energy: -67.849 where: short stacking energy: -37.267 Base-Backbone interact. energy: -1.189 local terms energy: -84.598350 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: -6.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -110.934584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.934584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.934584 (E_RNA) where: Base-Base interactions energy: -44.091 where: short stacking energy: -33.267 Base-Backbone interact. energy: -1.090 local terms energy: -65.753622 where: bonds (distance) C4'-P energy: -16.463 bonds (distance) P-C4' energy: -16.410 flat angles C4'-P-C4' energy: -15.073 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -116.606571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.606571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.606571 (E_RNA) where: Base-Base interactions energy: -45.785 where: short stacking energy: -45.019 Base-Backbone interact. energy: -0.474 local terms energy: -70.347028 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -19.318 flat angles C4'-P-C4' energy: -12.411 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -9.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -383.484705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.484705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.484705 (E_RNA) where: Base-Base interactions energy: -264.871 where: short stacking energy: -122.595 Base-Backbone interact. energy: -0.454 local terms energy: -118.159464 where: bonds (distance) C4'-P energy: -17.936 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -371.474465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.474465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.474465 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.898 local terms energy: -111.645803 where: bonds (distance) C4'-P energy: -17.023 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -384.478601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.478601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.478601 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -112.822 Base-Backbone interact. energy: -0.598 local terms energy: -124.981043 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -18.598 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: 9 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -303.454964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.454964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.454964 (E_RNA) where: Base-Base interactions energy: -193.292 where: short stacking energy: -93.177 Base-Backbone interact. energy: 0.011 local terms energy: -110.173900 where: bonds (distance) C4'-P energy: -21.699 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -20.022 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -329.494193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.494193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.494193 (E_RNA) where: Base-Base interactions energy: -214.041 where: short stacking energy: -88.806 Base-Backbone interact. energy: -1.578 local terms energy: -113.876017 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -27.129 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: 3 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -251.747814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.747814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.747814 (E_RNA) where: Base-Base interactions energy: -148.981 where: short stacking energy: -96.482 Base-Backbone interact. energy: -0.188 local terms energy: -102.579077 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -19.540 flat angles C4'-P-C4' energy: -21.077 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -27.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -213.436895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.436895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.436895 (E_RNA) where: Base-Base interactions energy: -132.737 where: short stacking energy: -57.792 Base-Backbone interact. energy: -0.159 local terms energy: -80.540879 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -21.152 flat angles P-C4'-P energy: -14.347 tors. eta vs tors. theta energy: -11.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -116.681200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.681200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.681200 (E_RNA) where: Base-Base interactions energy: -52.706 where: short stacking energy: -27.371 Base-Backbone interact. energy: -0.437 local terms energy: -63.538252 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -19.434 flat angles P-C4'-P energy: -11.216 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -126.507955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.507955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.507955 (E_RNA) where: Base-Base interactions energy: -62.044 where: short stacking energy: -47.734 Base-Backbone interact. energy: -0.314 local terms energy: -64.149919 where: bonds (distance) C4'-P energy: -12.324 bonds (distance) P-C4' energy: -19.591 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -3.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -99.251060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.251060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.251060 (E_RNA) where: Base-Base interactions energy: -37.552 where: short stacking energy: -26.209 Base-Backbone interact. energy: -0.461 local terms energy: -61.237392 where: bonds (distance) C4'-P energy: -14.542 bonds (distance) P-C4' energy: -21.672 flat angles C4'-P-C4' energy: -20.480 flat angles P-C4'-P energy: -11.029 tors. eta vs tors. theta energy: 6.486 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -395.969498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.969498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.969498 (E_RNA) where: Base-Base interactions energy: -265.756 where: short stacking energy: -124.085 Base-Backbone interact. energy: -0.292 local terms energy: -129.921458 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -27.463 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -35.884 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: 78 Temperature: 0.950000 Total energy: -382.367687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.367687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.367687 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -109.896 Base-Backbone interact. energy: -0.583 local terms energy: -122.130320 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -25.169 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -30.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -382.369122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.369122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.369122 (E_RNA) where: Base-Base interactions energy: -256.525 where: short stacking energy: -109.109 Base-Backbone interact. energy: -0.267 local terms energy: -125.577139 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -20.719 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.013 tors. eta vs tors. theta energy: -36.492 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: 9 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -307.947404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.947404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.947404 (E_RNA) where: Base-Base interactions energy: -199.485 where: short stacking energy: -97.284 Base-Backbone interact. energy: -0.036 local terms energy: -108.426749 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -19.749 tors. eta vs tors. theta energy: -23.737 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: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -250.293949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.293949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.293949 (E_RNA) where: Base-Base interactions energy: -154.299 where: short stacking energy: -68.068 Base-Backbone interact. energy: -1.250 local terms energy: -94.745522 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.722 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -16.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -292.539953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.539953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.539953 (E_RNA) where: Base-Base interactions energy: -194.415 where: short stacking energy: -92.068 Base-Backbone interact. energy: 1.555 local terms energy: -99.680443 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -21.065 flat angles P-C4'-P energy: -10.836 tors. eta vs tors. theta energy: -24.465 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: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -231.455415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.455415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.455415 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -62.469 Base-Backbone interact. energy: -0.587 local terms energy: -92.289900 where: bonds (distance) C4'-P energy: -19.178 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -21.342 flat angles P-C4'-P energy: -12.942 tors. eta vs tors. theta energy: -17.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -129.094476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.094476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.094476 (E_RNA) where: Base-Base interactions energy: -52.964 where: short stacking energy: -49.589 Base-Backbone interact. energy: -0.546 local terms energy: -75.584297 where: bonds (distance) C4'-P energy: -10.480 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -21.498 flat angles P-C4'-P energy: -8.237 tors. eta vs tors. theta energy: -11.055 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -124.679259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.679259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.679259 (E_RNA) where: Base-Base interactions energy: -50.141 where: short stacking energy: -42.573 Base-Backbone interact. energy: -0.106 local terms energy: -74.432367 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -16.502 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -5.338 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: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -113.907591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.907591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.907591 (E_RNA) where: Base-Base interactions energy: -44.815 where: short stacking energy: -34.043 Base-Backbone interact. energy: -0.594 local terms energy: -68.498404 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -21.497 flat angles P-C4'-P energy: -5.944 tors. eta vs tors. theta energy: -5.664 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: 79 Temperature: 0.900000 Total energy: -394.263677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.263677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.263677 (E_RNA) where: Base-Base interactions energy: -267.776 where: short stacking energy: -121.341 Base-Backbone interact. energy: -0.331 local terms energy: -126.156675 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -20.311 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: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -388.584622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.584622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.584622 (E_RNA) where: Base-Base interactions energy: -265.849 where: short stacking energy: -127.516 Base-Backbone interact. energy: -0.413 local terms energy: -122.322132 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -28.212 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -36.117 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: 3, replica: 7 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -379.577460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.577460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.577460 (E_RNA) where: Base-Base interactions energy: -259.919 where: short stacking energy: -106.378 Base-Backbone interact. energy: -0.004 local terms energy: -119.654338 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -21.486 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -32.068 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: 9 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -322.918097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.918097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.918097 (E_RNA) where: Base-Base interactions energy: -222.274 where: short stacking energy: -91.679 Base-Backbone interact. energy: 0.217 local terms energy: -100.861723 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -13.568 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -25.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -269.607459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.607459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.607459 (E_RNA) where: Base-Base interactions energy: -173.437 where: short stacking energy: -75.998 Base-Backbone interact. energy: -1.678 local terms energy: -94.492413 where: bonds (distance) C4'-P energy: -17.320 bonds (distance) P-C4' energy: -22.003 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -20.317 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: 5 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -312.925907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.925907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.925907 (E_RNA) where: Base-Base interactions energy: -206.842 where: short stacking energy: -89.207 Base-Backbone interact. energy: -0.276 local terms energy: -105.807894 where: bonds (distance) C4'-P energy: -12.367 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.699 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -240.106703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.106703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.106703 (E_RNA) where: Base-Base interactions energy: -155.857 where: short stacking energy: -75.623 Base-Backbone interact. energy: -0.154 local terms energy: -84.095832 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -13.529 flat angles P-C4'-P energy: -10.507 tors. eta vs tors. theta energy: -17.151 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: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -129.949439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.949439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.949439 (E_RNA) where: Base-Base interactions energy: -64.255 where: short stacking energy: -53.972 Base-Backbone interact. energy: 1.165 local terms energy: -66.859352 where: bonds (distance) C4'-P energy: -12.849 bonds (distance) P-C4' energy: -19.951 flat angles C4'-P-C4' energy: -18.833 flat angles P-C4'-P energy: -12.155 tors. eta vs tors. theta energy: -3.071 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: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -116.074859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.074859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.074859 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -43.249 Base-Backbone interact. energy: -0.387 local terms energy: -68.581447 where: bonds (distance) C4'-P energy: -20.232 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -13.540 tors. eta vs tors. theta energy: 2.125 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: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -101.069789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.069789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.069789 (E_RNA) where: Base-Base interactions energy: -37.207 where: short stacking energy: -33.389 Base-Backbone interact. energy: -2.162 local terms energy: -61.700376 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -14.066 flat angles P-C4'-P energy: -9.752 tors. eta vs tors. theta energy: 4.772 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -396.145460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.145460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.145460 (E_RNA) where: Base-Base interactions energy: -272.368 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.087 local terms energy: -123.689888 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -31.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -396.479441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.479441 (E_RNA) where: Base-Base interactions energy: -266.403 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.003 local terms energy: -130.073160 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -35.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -379.938576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.938576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.938576 (E_RNA) where: Base-Base interactions energy: -259.629 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.039 local terms energy: -120.269754 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -23.945 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -38.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -325.063193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.063193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.063193 (E_RNA) where: Base-Base interactions energy: -225.556 where: short stacking energy: -99.946 Base-Backbone interact. energy: -0.848 local terms energy: -98.658732 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -11.630 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: 5, replica: 5 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -309.438239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.438239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.438239 (E_RNA) where: Base-Base interactions energy: -204.799 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.024 local terms energy: -104.615822 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -22.297 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -27.398 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -249.089184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.089184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.089184 (E_RNA) where: Base-Base interactions energy: -150.079 where: short stacking energy: -72.311 Base-Backbone interact. energy: -1.043 local terms energy: -97.967680 where: bonds (distance) C4'-P energy: -14.232 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -22.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -269.951044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.951044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.951044 (E_RNA) where: Base-Base interactions energy: -175.304 where: short stacking energy: -76.744 Base-Backbone interact. energy: 2.413 local terms energy: -97.060123 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -122.843460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.843460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.843460 (E_RNA) where: Base-Base interactions energy: -60.578 where: short stacking energy: -52.818 Base-Backbone interact. energy: -1.588 local terms energy: -60.677630 where: bonds (distance) C4'-P energy: -15.441 bonds (distance) P-C4' energy: -19.924 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -4.628 tors. eta vs tors. theta energy: -8.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -133.662381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.662381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.662381 (E_RNA) where: Base-Base interactions energy: -56.187 where: short stacking energy: -41.553 Base-Backbone interact. energy: -0.153 local terms energy: -77.323082 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -8.845 tors. eta vs tors. theta energy: -5.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -101.523543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.523543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.523543 (E_RNA) where: Base-Base interactions energy: -35.769 where: short stacking energy: -27.659 Base-Backbone interact. energy: 2.928 local terms energy: -68.682137 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -16.421 flat angles P-C4'-P energy: -8.985 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: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -391.897243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.897243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.897243 (E_RNA) where: Base-Base interactions energy: -265.860 where: short stacking energy: -123.330 Base-Backbone interact. energy: 1.923 local terms energy: -127.960308 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -383.500582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.500582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.500582 (E_RNA) where: Base-Base interactions energy: -268.136 where: short stacking energy: -120.353 Base-Backbone interact. energy: -0.124 local terms energy: -115.240740 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -34.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -386.555724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.555724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555724 (E_RNA) where: Base-Base interactions energy: -270.351 where: short stacking energy: -121.036 Base-Backbone interact. energy: -0.352 local terms energy: -115.852385 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -26.437 flat angles P-C4'-P energy: -18.079 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: 4, replica: 5 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -314.497466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.497466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.497466 (E_RNA) where: Base-Base interactions energy: -216.628 where: short stacking energy: -94.337 Base-Backbone interact. energy: -0.141 local terms energy: -97.728583 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -11.657 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: 5, replica: 9 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -308.512474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.512474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.512474 (E_RNA) where: Base-Base interactions energy: -205.418 where: short stacking energy: -102.812 Base-Backbone interact. energy: 0.852 local terms energy: -103.945887 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -23.312 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -265.711542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.711542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.711542 (E_RNA) where: Base-Base interactions energy: -170.541 where: short stacking energy: -75.996 Base-Backbone interact. energy: -0.271 local terms energy: -94.899859 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -15.401 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -13.219 tors. eta vs tors. theta energy: -22.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -240.633764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.633764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.633764 (E_RNA) where: Base-Base interactions energy: -155.745 where: short stacking energy: -74.392 Base-Backbone interact. energy: -0.480 local terms energy: -84.408652 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -18.779 flat angles C4'-P-C4' energy: -14.149 flat angles P-C4'-P energy: -13.938 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -117.783555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.783555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.783555 (E_RNA) where: Base-Base interactions energy: -47.043 where: short stacking energy: -29.542 Base-Backbone interact. energy: -0.053 local terms energy: -70.687831 where: bonds (distance) C4'-P energy: -19.900 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -12.775 flat angles P-C4'-P energy: -11.196 tors. eta vs tors. theta energy: -2.982 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: 8 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -102.501825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501825 (E_RNA) where: Base-Base interactions energy: -32.985 where: short stacking energy: -26.268 Base-Backbone interact. energy: 0.002 local terms energy: -69.518663 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -9.860 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: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -99.006256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.006256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.006256 (E_RNA) where: Base-Base interactions energy: -27.465 where: short stacking energy: -25.466 Base-Backbone interact. energy: -0.079 local terms energy: -71.461641 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: 1.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -395.275207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.275207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.275207 (E_RNA) where: Base-Base interactions energy: -280.754 where: short stacking energy: -123.959 Base-Backbone interact. energy: 1.355 local terms energy: -115.876371 where: bonds (distance) C4'-P energy: -18.234 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -35.254 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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -393.503133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.503133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.503133 (E_RNA) where: Base-Base interactions energy: -267.649 where: short stacking energy: -127.671 Base-Backbone interact. energy: 2.050 local terms energy: -127.904071 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -25.307 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -20.385 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: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -386.331403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.331403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.331403 (E_RNA) where: Base-Base interactions energy: -263.350 where: short stacking energy: -122.097 Base-Backbone interact. energy: -0.001 local terms energy: -122.979462 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -18.444 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.409 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: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -321.030279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.030279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.030279 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -88.332 Base-Backbone interact. energy: -0.077 local terms energy: -100.814764 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -13.601 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: 9 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -314.841488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.841488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.841488 (E_RNA) where: Base-Base interactions energy: -208.148 where: short stacking energy: -102.312 Base-Backbone interact. energy: 0.707 local terms energy: -107.400589 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -26.724 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: 6, replica: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -251.408268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.408268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.408268 (E_RNA) where: Base-Base interactions energy: -160.904 where: short stacking energy: -78.715 Base-Backbone interact. energy: -0.409 local terms energy: -90.095826 where: bonds (distance) C4'-P energy: -12.690 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -18.472 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -20.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -267.968030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.968030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.968030 (E_RNA) where: Base-Base interactions energy: -175.835 where: short stacking energy: -75.449 Base-Backbone interact. energy: -0.233 local terms energy: -91.900007 where: bonds (distance) C4'-P energy: -18.288 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -18.588 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -17.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -109.190227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.190227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.190227 (E_RNA) where: Base-Base interactions energy: -36.152 where: short stacking energy: -35.209 Base-Backbone interact. energy: -0.006 local terms energy: -73.032498 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -13.161 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -116.046094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.046094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.046094 (E_RNA) where: Base-Base interactions energy: -34.852 where: short stacking energy: -34.852 Base-Backbone interact. energy: -0.372 local terms energy: -80.821903 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -25.463 flat angles C4'-P-C4' energy: -19.454 flat angles P-C4'-P energy: -10.464 tors. eta vs tors. theta energy: -7.927 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: 8 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -107.238298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.238298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.238298 (E_RNA) where: Base-Base interactions energy: -39.650 where: short stacking energy: -33.861 Base-Backbone interact. energy: -0.398 local terms energy: -67.190582 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: 4.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -395.626126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.626126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.626126 (E_RNA) where: Base-Base interactions energy: -259.554 where: short stacking energy: -120.423 Base-Backbone interact. energy: -0.356 local terms energy: -135.716325 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.698 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -378.195603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.195603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.195603 (E_RNA) where: Base-Base interactions energy: -256.020 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.079 local terms energy: -122.097057 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -30.006 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: 3, replica: 4 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -375.486675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.486675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.486675 (E_RNA) where: Base-Base interactions energy: -260.717 where: short stacking energy: -125.595 Base-Backbone interact. energy: 1.281 local terms energy: -116.050587 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -23.976 flat angles P-C4'-P energy: -15.747 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -300.720019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.720019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.720019 (E_RNA) where: Base-Base interactions energy: -210.438 where: short stacking energy: -87.481 Base-Backbone interact. energy: -0.112 local terms energy: -90.170515 where: bonds (distance) C4'-P energy: -17.628 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -22.109 flat angles P-C4'-P energy: -8.592 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -310.126076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.126076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.126076 (E_RNA) where: Base-Base interactions energy: -193.614 where: short stacking energy: -87.676 Base-Backbone interact. energy: -0.121 local terms energy: -116.391102 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -24.484 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -27.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -259.338668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.338668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.338668 (E_RNA) where: Base-Base interactions energy: -163.037 where: short stacking energy: -80.045 Base-Backbone interact. energy: -0.461 local terms energy: -95.840699 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -16.772 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -23.107 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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -242.683753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.683753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.683753 (E_RNA) where: Base-Base interactions energy: -145.805 where: short stacking energy: -64.209 Base-Backbone interact. energy: -0.375 local terms energy: -96.503174 where: bonds (distance) C4'-P energy: -20.159 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -116.594419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.594419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.594419 (E_RNA) where: Base-Base interactions energy: -38.410 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.113 local terms energy: -78.071427 where: bonds (distance) C4'-P energy: -15.525 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -13.965 tors. eta vs tors. theta energy: -3.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -105.643500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.643500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.643500 (E_RNA) where: Base-Base interactions energy: -37.416 where: short stacking energy: -22.502 Base-Backbone interact. energy: 2.380 local terms energy: -70.606874 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.831 flat angles P-C4'-P energy: -11.903 tors. eta vs tors. theta energy: 5.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -110.677632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.677632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.677632 (E_RNA) where: Base-Base interactions energy: -43.214 where: short stacking energy: -41.308 Base-Backbone interact. energy: -0.169 local terms energy: -67.294512 where: bonds (distance) C4'-P energy: -15.488 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -8.646 tors. eta vs tors. theta energy: -4.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -394.251599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.251599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.251599 (E_RNA) where: Base-Base interactions energy: -259.959 where: short stacking energy: -121.240 Base-Backbone interact. energy: -0.794 local terms energy: -133.498716 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -27.452 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -39.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -377.934399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.934399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.934399 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -111.887 Base-Backbone interact. energy: -0.602 local terms energy: -119.167578 where: bonds (distance) C4'-P energy: -19.766 bonds (distance) P-C4' energy: -21.806 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -381.391398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.391398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.391398 (E_RNA) where: Base-Base interactions energy: -259.988 where: short stacking energy: -112.825 Base-Backbone interact. energy: -0.058 local terms energy: -121.345149 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -30.891 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: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -302.690496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.690496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.690496 (E_RNA) where: Base-Base interactions energy: -203.751 where: short stacking energy: -79.642 Base-Backbone interact. energy: -2.230 local terms energy: -96.709903 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -9.437 tors. eta vs tors. theta energy: -21.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -274.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.055799 (E_RNA) where: Base-Base interactions energy: -178.325 where: short stacking energy: -75.605 Base-Backbone interact. energy: -0.339 local terms energy: -95.391753 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.110 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.841 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: 84 Temperature: 1.150000 Total energy: -304.013082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.013082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.013082 (E_RNA) where: Base-Base interactions energy: -212.231 where: short stacking energy: -92.713 Base-Backbone interact. energy: -0.282 local terms energy: -91.500109 where: bonds (distance) C4'-P energy: -12.909 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -21.489 flat angles P-C4'-P energy: -6.443 tors. eta vs tors. theta energy: -27.367 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -269.395806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.395806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.395806 (E_RNA) where: Base-Base interactions energy: -170.531 where: short stacking energy: -75.409 Base-Backbone interact. energy: 0.728 local terms energy: -99.592716 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -19.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -126.523293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.523293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.523293 (E_RNA) where: Base-Base interactions energy: -56.945 where: short stacking energy: -48.362 Base-Backbone interact. energy: 0.657 local terms energy: -70.234965 where: bonds (distance) C4'-P energy: -17.835 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -10.481 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -5.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -110.774406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.774406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.774406 (E_RNA) where: Base-Base interactions energy: -28.594 where: short stacking energy: -25.571 Base-Backbone interact. energy: -0.811 local terms energy: -81.369809 where: bonds (distance) C4'-P energy: -23.273 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -16.051 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -5.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -108.038718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.038718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.038718 (E_RNA) where: Base-Base interactions energy: -36.641 where: short stacking energy: -23.837 Base-Backbone interact. energy: -0.749 local terms energy: -70.648871 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -14.429 flat angles P-C4'-P energy: -11.730 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -391.889198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.889198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.889198 (E_RNA) where: Base-Base interactions energy: -267.335 where: short stacking energy: -124.790 Base-Backbone interact. energy: -0.025 local terms energy: -124.529503 where: bonds (distance) C4'-P energy: -15.862 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -21.495 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -376.795756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.795756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.795756 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -117.725 Base-Backbone interact. energy: -0.516 local terms energy: -118.320877 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -369.462152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.462152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.462152 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -114.011 Base-Backbone interact. energy: -0.355 local terms energy: -112.796683 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -34.688 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -302.579772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.579772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.579772 (E_RNA) where: Base-Base interactions energy: -198.140 where: short stacking energy: -79.058 Base-Backbone interact. energy: 0.179 local terms energy: -104.619561 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -23.048 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -21.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -301.770201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.770201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.770201 (E_RNA) where: Base-Base interactions energy: -198.848 where: short stacking energy: -83.632 Base-Backbone interact. energy: 0.030 local terms energy: -102.952232 where: bonds (distance) C4'-P energy: -19.907 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -20.813 flat angles P-C4'-P energy: -11.290 tors. eta vs tors. theta energy: -27.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -299.680688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.680688 (E_RNA) where: Base-Base interactions energy: -202.203 where: short stacking energy: -92.352 Base-Backbone interact. energy: 1.614 local terms energy: -99.091534 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -10.066 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -279.607669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607669 (E_RNA) where: Base-Base interactions energy: -188.113 where: short stacking energy: -93.338 Base-Backbone interact. energy: -0.265 local terms energy: -91.229939 where: bonds (distance) C4'-P energy: -16.650 bonds (distance) P-C4' energy: -15.599 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -24.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -125.328893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.328893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.328893 (E_RNA) where: Base-Base interactions energy: -45.515 where: short stacking energy: -45.515 Base-Backbone interact. energy: -0.410 local terms energy: -79.404067 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -11.001 tors. eta vs tors. theta energy: -3.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -112.183812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.183812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.183812 (E_RNA) where: Base-Base interactions energy: -33.356 where: short stacking energy: -29.551 Base-Backbone interact. energy: -0.323 local terms energy: -78.505257 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -16.112 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -5.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -111.010339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.010339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.010339 (E_RNA) where: Base-Base interactions energy: -35.541 where: short stacking energy: -31.129 Base-Backbone interact. energy: -0.220 local terms energy: -75.249239 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -15.992 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 0.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -383.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.528886 (E_RNA) where: Base-Base interactions energy: -253.521 where: short stacking energy: -112.991 Base-Backbone interact. energy: -0.004 local terms energy: -130.004579 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -385.351972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.351972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.351972 (E_RNA) where: Base-Base interactions energy: -257.407 where: short stacking energy: -120.437 Base-Backbone interact. energy: -0.497 local terms energy: -127.447956 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -20.897 flat angles P-C4'-P energy: -21.531 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: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -376.859188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859188 (E_RNA) where: Base-Base interactions energy: -250.114 where: short stacking energy: -113.449 Base-Backbone interact. energy: -0.026 local terms energy: -126.718808 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -20.413 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: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -307.246531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.246531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.246531 (E_RNA) where: Base-Base interactions energy: -206.593 where: short stacking energy: -94.530 Base-Backbone interact. energy: -0.153 local terms energy: -100.500632 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.487 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -11.565 tors. eta vs tors. theta energy: -21.608 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: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -303.268461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.268461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.268461 (E_RNA) where: Base-Base interactions energy: -197.071 where: short stacking energy: -84.636 Base-Backbone interact. energy: -0.500 local terms energy: -105.697391 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -23.224 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -21.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -321.363649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.363649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.363649 (E_RNA) where: Base-Base interactions energy: -222.004 where: short stacking energy: -96.524 Base-Backbone interact. energy: -0.459 local terms energy: -98.901215 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -28.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -311.053308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.053308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.053308 (E_RNA) where: Base-Base interactions energy: -211.920 where: short stacking energy: -89.213 Base-Backbone interact. energy: -0.296 local terms energy: -98.837464 where: bonds (distance) C4'-P energy: -17.438 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -14.001 tors. eta vs tors. theta energy: -23.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -131.325185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.325185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.325185 (E_RNA) where: Base-Base interactions energy: -62.393 where: short stacking energy: -52.835 Base-Backbone interact. energy: -0.084 local terms energy: -68.848607 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -23.811 flat angles C4'-P-C4' energy: -17.735 flat angles P-C4'-P energy: -6.693 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: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -115.145636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.145636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.145636 (E_RNA) where: Base-Base interactions energy: -37.746 where: short stacking energy: -32.507 Base-Backbone interact. energy: -0.244 local terms energy: -77.155916 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -18.279 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -109.422403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.422403 (E_RNA) where: Base-Base interactions energy: -45.056 where: short stacking energy: -44.616 Base-Backbone interact. energy: -1.210 local terms energy: -63.156026 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -19.448 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -6.428 tors. eta vs tors. theta energy: -2.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -398.185898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.185898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.185898 (E_RNA) where: Base-Base interactions energy: -270.552 where: short stacking energy: -123.994 Base-Backbone interact. energy: -0.278 local terms energy: -127.356200 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -34.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -385.940750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940750 (E_RNA) where: Base-Base interactions energy: -269.291 where: short stacking energy: -121.688 Base-Backbone interact. energy: -0.034 local terms energy: -116.615966 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: -38.953 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: 87 Temperature: 1.000000 Total energy: -377.007564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.007564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.007564 (E_RNA) where: Base-Base interactions energy: -252.105 where: short stacking energy: -113.923 Base-Backbone interact. energy: -0.767 local terms energy: -124.135235 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -321.912344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.912344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.912344 (E_RNA) where: Base-Base interactions energy: -210.547 where: short stacking energy: -96.233 Base-Backbone interact. energy: -0.047 local terms energy: -111.318823 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -24.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -304.723141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.723141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.723141 (E_RNA) where: Base-Base interactions energy: -204.292 where: short stacking energy: -71.847 Base-Backbone interact. energy: -0.331 local terms energy: -100.100210 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: -17.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -338.540736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.540736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.540736 (E_RNA) where: Base-Base interactions energy: -224.995 where: short stacking energy: -95.742 Base-Backbone interact. energy: -0.695 local terms energy: -112.850597 where: bonds (distance) C4'-P energy: -22.361 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -28.576 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: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -278.792965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.792965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.792965 (E_RNA) where: Base-Base interactions energy: -177.714 where: short stacking energy: -81.803 Base-Backbone interact. energy: -0.086 local terms energy: -100.992891 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -25.341 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: 6 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -126.789178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.789178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.789178 (E_RNA) where: Base-Base interactions energy: -50.008 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.248 local terms energy: -76.532541 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -16.855 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -114.501042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.501042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.501042 (E_RNA) where: Base-Base interactions energy: -35.619 where: short stacking energy: -35.619 Base-Backbone interact. energy: -0.069 local terms energy: -78.813478 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -2.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -110.111631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.111631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.111631 (E_RNA) where: Base-Base interactions energy: -44.045 where: short stacking energy: -23.008 Base-Backbone interact. energy: -0.337 local terms energy: -65.729989 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -13.769 flat angles C4'-P-C4' energy: -13.983 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -390.778065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.778065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.778065 (E_RNA) where: Base-Base interactions energy: -266.847 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.322 local terms energy: -123.608658 where: bonds (distance) C4'-P energy: -18.937 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -18.982 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: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -389.964409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.964409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.964409 (E_RNA) where: Base-Base interactions energy: -267.036 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.580 local terms energy: -122.348759 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -25.045 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -15.854 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: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -372.986169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.986169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.986169 (E_RNA) where: Base-Base interactions energy: -254.467 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.101 local terms energy: -118.417675 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -18.902 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -32.480 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: 9 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -326.608601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.608601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.608601 (E_RNA) where: Base-Base interactions energy: -219.907 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.635 local terms energy: -106.067420 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -21.388 flat angles P-C4'-P energy: -17.872 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: 5, replica: 1 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -335.838916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.838916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.838916 (E_RNA) where: Base-Base interactions energy: -232.723 where: short stacking energy: -97.716 Base-Backbone interact. energy: -0.107 local terms energy: -103.008072 where: bonds (distance) C4'-P energy: -16.164 bonds (distance) P-C4' energy: -17.210 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -17.815 tors. eta vs tors. theta energy: -29.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -309.294186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.294186 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -88.617 Base-Backbone interact. energy: -0.596 local terms energy: -106.571067 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -18.368 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -26.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -284.278467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.278467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.278467 (E_RNA) where: Base-Base interactions energy: -184.944 where: short stacking energy: -81.492 Base-Backbone interact. energy: -0.141 local terms energy: -99.193782 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -21.903 flat angles C4'-P-C4' energy: -19.487 flat angles P-C4'-P energy: -16.158 tors. eta vs tors. theta energy: -17.850 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: 88 Temperature: 1.250000 Total energy: -131.716945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.716945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.716945 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -44.068 Base-Backbone interact. energy: -0.535 local terms energy: -82.384292 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -20.764 flat angles P-C4'-P energy: -14.202 tors. eta vs tors. theta energy: -6.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -106.824371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.824371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.824371 (E_RNA) where: Base-Base interactions energy: -30.469 where: short stacking energy: -30.254 Base-Backbone interact. energy: -1.544 local terms energy: -74.810825 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -14.425 flat angles C4'-P-C4' energy: -17.857 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -7.564 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: 10, replica: 8 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -114.634857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.634857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.634857 (E_RNA) where: Base-Base interactions energy: -44.835 where: short stacking energy: -23.322 Base-Backbone interact. energy: 1.671 local terms energy: -71.470853 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -19.503 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: 5.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -387.896577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.896577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.896577 (E_RNA) where: Base-Base interactions energy: -262.510 where: short stacking energy: -114.562 Base-Backbone interact. energy: -1.146 local terms energy: -124.240990 where: bonds (distance) C4'-P energy: -17.486 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -20.471 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: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -378.975287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.975287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.975287 (E_RNA) where: Base-Base interactions energy: -261.013 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.721 local terms energy: -117.240976 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -389.921725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.921725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.921725 (E_RNA) where: Base-Base interactions energy: -264.649 where: short stacking energy: -117.909 Base-Backbone interact. energy: -0.486 local terms energy: -124.786668 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.654 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: 4, replica: 1 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -330.245533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.245533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.245533 (E_RNA) where: Base-Base interactions energy: -215.862 where: short stacking energy: -92.330 Base-Backbone interact. energy: -0.051 local terms energy: -114.332392 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -28.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -326.341721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.341721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.341721 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -102.538 Base-Backbone interact. energy: -0.005 local terms energy: -109.811393 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -14.905 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -282.461920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.461920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.461920 (E_RNA) where: Base-Base interactions energy: -185.730 where: short stacking energy: -82.778 Base-Backbone interact. energy: -1.191 local terms energy: -95.540357 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -16.598 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -275.267304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.267304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.267304 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -77.452 Base-Backbone interact. energy: -0.253 local terms energy: -95.162098 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -12.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -124.030225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030225 (E_RNA) where: Base-Base interactions energy: -41.705 where: short stacking energy: -41.269 Base-Backbone interact. energy: 1.754 local terms energy: -84.079746 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -20.866 flat angles P-C4'-P energy: -14.481 tors. eta vs tors. theta energy: -6.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -119.215916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.215916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.215916 (E_RNA) where: Base-Base interactions energy: -51.783 where: short stacking energy: -40.388 Base-Backbone interact. energy: -0.316 local terms energy: -67.116631 where: bonds (distance) C4'-P energy: -17.050 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -14.695 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -4.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -117.903092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.903092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.903092 (E_RNA) where: Base-Base interactions energy: -52.968 where: short stacking energy: -34.491 Base-Backbone interact. energy: 1.908 local terms energy: -66.842838 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -12.398 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -388.800742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.800742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.800742 (E_RNA) where: Base-Base interactions energy: -265.975 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.866 local terms energy: -121.960399 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -34.930 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: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -387.070302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070302 (E_RNA) where: Base-Base interactions energy: -265.748 where: short stacking energy: -115.569 Base-Backbone interact. energy: -1.603 local terms energy: -119.718978 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -22.826 flat angles P-C4'-P energy: -17.429 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -381.398036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.398036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.398036 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -112.977 Base-Backbone interact. energy: -0.602 local terms energy: -115.710753 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -27.131 flat angles P-C4'-P energy: -13.555 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: 4, replica: 1 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -351.325686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.325686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.325686 (E_RNA) where: Base-Base interactions energy: -231.688 where: short stacking energy: -97.682 Base-Backbone interact. energy: -0.003 local terms energy: -119.634650 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -301.047092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.047092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.047092 (E_RNA) where: Base-Base interactions energy: -201.681 where: short stacking energy: -87.454 Base-Backbone interact. energy: -0.046 local terms energy: -99.320090 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -19.309 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -24.153 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: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -316.776465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.776465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.776465 (E_RNA) where: Base-Base interactions energy: -212.390 where: short stacking energy: -94.638 Base-Backbone interact. energy: -1.061 local terms energy: -103.325298 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -19.968 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -10.958 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: 3 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -268.972738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.972738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.972738 (E_RNA) where: Base-Base interactions energy: -193.023 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.125 local terms energy: -75.824699 where: bonds (distance) C4'-P energy: -7.540 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -16.353 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -22.027 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: 90 Temperature: 1.250000 Total energy: -127.766851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.766851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.766851 (E_RNA) where: Base-Base interactions energy: -50.948 where: short stacking energy: -42.646 Base-Backbone interact. energy: -0.154 local terms energy: -76.665004 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.341 flat angles C4'-P-C4' energy: -16.257 flat angles P-C4'-P energy: -12.438 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: 2 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -123.587646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.587646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.587646 (E_RNA) where: Base-Base interactions energy: -60.806 where: short stacking energy: -31.982 Base-Backbone interact. energy: -0.503 local terms energy: -62.279142 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -11.977 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 4.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -112.076774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.076774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.076774 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -32.750 Base-Backbone interact. energy: -0.771 local terms energy: -74.897069 where: bonds (distance) C4'-P energy: -23.429 bonds (distance) P-C4' energy: -19.172 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: 2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -390.036496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.036496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.036496 (E_RNA) where: Base-Base interactions energy: -270.808 where: short stacking energy: -121.367 Base-Backbone interact. energy: -0.001 local terms energy: -119.227518 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -372.874180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.874180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.874180 (E_RNA) where: Base-Base interactions energy: -254.920 where: short stacking energy: -108.169 Base-Backbone interact. energy: -0.003 local terms energy: -117.951572 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -34.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -373.621508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.621508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.621508 (E_RNA) where: Base-Base interactions energy: -247.296 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.023 local terms energy: -126.302374 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -34.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -360.931555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.931555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.931555 (E_RNA) where: Base-Base interactions energy: -249.320 where: short stacking energy: -114.501 Base-Backbone interact. energy: -0.068 local terms energy: -111.543914 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -27.766 flat angles P-C4'-P energy: -18.673 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -307.356664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.356664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.356664 (E_RNA) where: Base-Base interactions energy: -201.806 where: short stacking energy: -89.432 Base-Backbone interact. energy: -0.388 local terms energy: -105.162224 where: bonds (distance) C4'-P energy: -16.166 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -25.743 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: 9 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -341.076773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.076773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.076773 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -99.437 Base-Backbone interact. energy: -0.262 local terms energy: -111.288470 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -30.686 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: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -282.227735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.227735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.227735 (E_RNA) where: Base-Base interactions energy: -193.741 where: short stacking energy: -83.690 Base-Backbone interact. energy: -2.258 local terms energy: -86.228708 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -19.767 flat angles P-C4'-P energy: -9.639 tors. eta vs tors. theta energy: -22.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -111.365157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.365157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.365157 (E_RNA) where: Base-Base interactions energy: -40.754 where: short stacking energy: -33.890 Base-Backbone interact. energy: -0.122 local terms energy: -70.489573 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -18.551 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -135.139619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.139619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.139619 (E_RNA) where: Base-Base interactions energy: -49.672 where: short stacking energy: -48.375 Base-Backbone interact. energy: -0.228 local terms energy: -85.240112 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -17.659 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -6.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -101.810445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.810445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.810445 (E_RNA) where: Base-Base interactions energy: -37.568 where: short stacking energy: -30.071 Base-Backbone interact. energy: 0.805 local terms energy: -65.046897 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -14.050 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -392.900543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.900543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900543 (E_RNA) where: Base-Base interactions energy: -260.519 where: short stacking energy: -120.225 Base-Backbone interact. energy: -0.580 local terms energy: -131.801231 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -40.745 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: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -386.970300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.970300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.970300 (E_RNA) where: Base-Base interactions energy: -269.496 where: short stacking energy: -118.975 Base-Backbone interact. energy: -0.002 local terms energy: -117.473023 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -19.562 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -35.764 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: 7 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -373.462319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.462319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.462319 (E_RNA) where: Base-Base interactions energy: -252.803 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.034 local terms energy: -120.625652 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -19.688 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: 1 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -380.652269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.652269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.652269 (E_RNA) where: Base-Base interactions energy: -260.744 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.018 local terms energy: -119.891047 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -26.224 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -353.207767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.207767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.207767 (E_RNA) where: Base-Base interactions energy: -237.273 where: short stacking energy: -108.935 Base-Backbone interact. energy: -0.332 local terms energy: -115.602850 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -33.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -314.205495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.205495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.205495 (E_RNA) where: Base-Base interactions energy: -215.781 where: short stacking energy: -84.790 Base-Backbone interact. energy: -0.803 local terms energy: -97.621451 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -23.667 flat angles C4'-P-C4' energy: -18.574 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -24.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -277.501068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.501068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.501068 (E_RNA) where: Base-Base interactions energy: -187.466 where: short stacking energy: -74.171 Base-Backbone interact. energy: -0.194 local terms energy: -89.841595 where: bonds (distance) C4'-P energy: -14.646 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -17.028 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -18.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -118.566579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.566579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.566579 (E_RNA) where: Base-Base interactions energy: -39.449 where: short stacking energy: -34.536 Base-Backbone interact. energy: -0.359 local terms energy: -78.758940 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -15.288 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -1.192 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: 8 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -108.568628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568628 (E_RNA) where: Base-Base interactions energy: -47.428 where: short stacking energy: -31.873 Base-Backbone interact. energy: -2.552 local terms energy: -58.588001 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -15.784 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -102.092192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.092192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.092192 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -34.411 Base-Backbone interact. energy: -0.234 local terms energy: -65.094101 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -12.969 flat angles P-C4'-P energy: -10.387 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -394.946122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.946122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.946122 (E_RNA) where: Base-Base interactions energy: -265.406 where: short stacking energy: -123.232 Base-Backbone interact. energy: -0.807 local terms energy: -128.733399 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -19.656 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -19.968 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: 2, replica: 7 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -374.623859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.623859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.623859 (E_RNA) where: Base-Base interactions energy: -254.750 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.010 local terms energy: -119.863429 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.938 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -377.804037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.804037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.804037 (E_RNA) where: Base-Base interactions energy: -256.785 where: short stacking energy: -116.757 Base-Backbone interact. energy: -0.020 local terms energy: -120.998964 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -21.360 tors. eta vs tors. theta energy: -33.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -375.166555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.166555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.166555 (E_RNA) where: Base-Base interactions energy: -255.733 where: short stacking energy: -113.520 Base-Backbone interact. energy: -0.044 local terms energy: -119.389078 where: bonds (distance) C4'-P energy: -17.511 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -24.538 flat angles P-C4'-P energy: -18.416 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -368.629412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.629412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.629412 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -115.168 Base-Backbone interact. energy: -0.150 local terms energy: -116.300433 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -275.313592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.313592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.313592 (E_RNA) where: Base-Base interactions energy: -179.786 where: short stacking energy: -83.959 Base-Backbone interact. energy: 0.548 local terms energy: -96.076181 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -22.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -289.429061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.429061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.429061 (E_RNA) where: Base-Base interactions energy: -185.083 where: short stacking energy: -83.565 Base-Backbone interact. energy: -0.089 local terms energy: -104.256899 where: bonds (distance) C4'-P energy: -14.428 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -26.636 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: 8, replica: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -139.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.769974 (E_RNA) where: Base-Base interactions energy: -69.715 where: short stacking energy: -34.583 Base-Backbone interact. energy: 3.776 local terms energy: -73.830852 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -21.089 flat angles C4'-P-C4' energy: -22.697 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: 4.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -111.873894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.873894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.873894 (E_RNA) where: Base-Base interactions energy: -54.779 where: short stacking energy: -50.996 Base-Backbone interact. energy: -0.239 local terms energy: -56.856749 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -14.268 flat angles C4'-P-C4' energy: -17.089 flat angles P-C4'-P energy: -8.063 tors. eta vs tors. theta energy: -0.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -114.810627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.810627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.810627 (E_RNA) where: Base-Base interactions energy: -35.033 where: short stacking energy: -35.033 Base-Backbone interact. energy: -0.565 local terms energy: -79.213062 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: 0.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -392.686030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.686030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.686030 (E_RNA) where: Base-Base interactions energy: -265.239 where: short stacking energy: -126.074 Base-Backbone interact. energy: -0.002 local terms energy: -127.445444 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -27.773 flat angles P-C4'-P energy: -18.804 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: 2, replica: 7 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -382.906200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.906200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.906200 (E_RNA) where: Base-Base interactions energy: -263.254 where: short stacking energy: -116.792 Base-Backbone interact. energy: -0.357 local terms energy: -119.294425 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -17.449 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -376.369953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.369953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.369953 (E_RNA) where: Base-Base interactions energy: -256.046 where: short stacking energy: -114.007 Base-Backbone interact. energy: -0.283 local terms energy: -120.040494 where: bonds (distance) C4'-P energy: -24.515 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -12.070 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: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -379.502339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.502339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.502339 (E_RNA) where: Base-Base interactions energy: -259.220 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.028 local terms energy: -120.253875 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -17.889 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -37.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -372.232431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.232431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.232431 (E_RNA) where: Base-Base interactions energy: -249.941 where: short stacking energy: -111.901 Base-Backbone interact. energy: 0.637 local terms energy: -122.928417 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -34.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -308.241197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.241197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.241197 (E_RNA) where: Base-Base interactions energy: -207.187 where: short stacking energy: -91.563 Base-Backbone interact. energy: -1.158 local terms energy: -99.895976 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -14.920 tors. eta vs tors. theta energy: -21.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -277.798178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.798178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.798178 (E_RNA) where: Base-Base interactions energy: -179.092 where: short stacking energy: -80.306 Base-Backbone interact. energy: -0.624 local terms energy: -98.081598 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -25.015 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -4.546 tors. eta vs tors. theta energy: -21.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -132.934557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.934557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.934557 (E_RNA) where: Base-Base interactions energy: -58.228 where: short stacking energy: -38.988 Base-Backbone interact. energy: -1.396 local terms energy: -73.310472 where: bonds (distance) C4'-P energy: -25.032 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -13.034 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: -3.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -118.885551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.885551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.885551 (E_RNA) where: Base-Base interactions energy: -50.747 where: short stacking energy: -39.632 Base-Backbone interact. energy: -1.211 local terms energy: -66.927843 where: bonds (distance) C4'-P energy: -14.402 bonds (distance) P-C4' energy: -18.517 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -0.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -110.633215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.633215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.633215 (E_RNA) where: Base-Base interactions energy: -35.768 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.380 local terms energy: -74.485783 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -21.019 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.340 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -399.258668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.258668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.258668 (E_RNA) where: Base-Base interactions energy: -269.009 where: short stacking energy: -123.284 Base-Backbone interact. energy: -0.049 local terms energy: -130.200339 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -37.000 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: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -366.883586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.883586 (E_RNA) where: Base-Base interactions energy: -250.223 where: short stacking energy: -106.100 Base-Backbone interact. energy: -0.006 local terms energy: -116.654404 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -26.083 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -33.535 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: 7 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -379.603135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.603135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.603135 (E_RNA) where: Base-Base interactions energy: -255.921 where: short stacking energy: -117.069 Base-Backbone interact. energy: -0.118 local terms energy: -123.564394 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -20.725 tors. eta vs tors. theta energy: -34.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -363.953014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.953014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.953014 (E_RNA) where: Base-Base interactions energy: -244.694 where: short stacking energy: -108.098 Base-Backbone interact. energy: -0.248 local terms energy: -119.011546 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -24.479 flat angles C4'-P-C4' energy: -21.881 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -35.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -360.779410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.779410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.779410 (E_RNA) where: Base-Base interactions energy: -240.053 where: short stacking energy: -108.152 Base-Backbone interact. energy: -0.012 local terms energy: -120.714838 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -15.211 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -33.743 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: 95 Temperature: 1.150000 Total energy: -296.862755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.862755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.862755 (E_RNA) where: Base-Base interactions energy: -192.008 where: short stacking energy: -81.444 Base-Backbone interact. energy: -0.198 local terms energy: -104.656434 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -20.923 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -19.996 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: 5 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -260.806832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.806832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.806832 (E_RNA) where: Base-Base interactions energy: -169.492 where: short stacking energy: -72.658 Base-Backbone interact. energy: 0.603 local terms energy: -91.917747 where: bonds (distance) C4'-P energy: -17.816 bonds (distance) P-C4' energy: -16.342 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -23.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -125.780180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.780180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.780180 (E_RNA) where: Base-Base interactions energy: -43.490 where: short stacking energy: -42.207 Base-Backbone interact. energy: 0.017 local terms energy: -82.306404 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -17.979 flat angles P-C4'-P energy: -10.192 tors. eta vs tors. theta energy: -6.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -120.914460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.914460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.914460 (E_RNA) where: Base-Base interactions energy: -42.876 where: short stacking energy: -37.794 Base-Backbone interact. energy: 0.718 local terms energy: -78.756197 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -20.325 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: -5.500 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: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -124.418110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.418110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.418110 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -52.298 Base-Backbone interact. energy: -0.023 local terms energy: -72.097265 where: bonds (distance) C4'-P energy: -14.915 bonds (distance) P-C4' energy: -21.016 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -11.695 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: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -392.423578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.423578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.423578 (E_RNA) where: Base-Base interactions energy: -265.404 where: short stacking energy: -121.536 Base-Backbone interact. energy: -0.587 local terms energy: -126.431857 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -38.604 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -382.943741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.943741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.943741 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -106.711 Base-Backbone interact. energy: -0.001 local terms energy: -127.630762 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -22.263 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: 3, replica: 1 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -369.813014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.813014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813014 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -117.958 Base-Backbone interact. energy: -0.002 local terms energy: -114.258400 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -30.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -372.057455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.057455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.057455 (E_RNA) where: Base-Base interactions energy: -261.456 where: short stacking energy: -114.687 Base-Backbone interact. energy: -0.719 local terms energy: -109.883135 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -13.240 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.261 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: 5, replica: 10 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -369.225441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.225441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.225441 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -118.454 Base-Backbone interact. energy: -0.207 local terms energy: -114.300388 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -14.921 flat angles C4'-P-C4' energy: -27.238 flat angles P-C4'-P energy: -18.670 tors. eta vs tors. theta energy: -32.536 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: 6, replica: 3 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -290.820391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.820391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.820391 (E_RNA) where: Base-Base interactions energy: -192.341 where: short stacking energy: -82.269 Base-Backbone interact. energy: -1.036 local terms energy: -97.444078 where: bonds (distance) C4'-P energy: -19.392 bonds (distance) P-C4' energy: -20.658 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -25.230 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: 5 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -250.549644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.549644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.549644 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.088 local terms energy: -81.458423 where: bonds (distance) C4'-P energy: -15.578 bonds (distance) P-C4' energy: -16.939 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -9.767 tors. eta vs tors. theta energy: -17.433 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: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -120.699840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.699840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.699840 (E_RNA) where: Base-Base interactions energy: -45.118 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.403 local terms energy: -75.179432 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -6.697 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -112.120902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.120902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.120902 (E_RNA) where: Base-Base interactions energy: -49.595 where: short stacking energy: -48.253 Base-Backbone interact. energy: 1.568 local terms energy: -64.093035 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.488 flat angles C4'-P-C4' energy: -11.211 flat angles P-C4'-P energy: -7.002 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -99.818920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.818920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.818920 (E_RNA) where: Base-Base interactions energy: -31.536 where: short stacking energy: -20.702 Base-Backbone interact. energy: 1.038 local terms energy: -69.320644 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.423 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -12.769 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -394.212440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.212440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.212440 (E_RNA) where: Base-Base interactions energy: -271.986 where: short stacking energy: -130.289 Base-Backbone interact. energy: -0.262 local terms energy: -121.964460 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -382.186743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186743 (E_RNA) where: Base-Base interactions energy: -253.742 where: short stacking energy: -117.881 Base-Backbone interact. energy: -0.652 local terms energy: -127.793349 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -19.322 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: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -385.666845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.666845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.666845 (E_RNA) where: Base-Base interactions energy: -258.469 where: short stacking energy: -114.124 Base-Backbone interact. energy: 0.150 local terms energy: -127.348531 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -20.966 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: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -369.744484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.744484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.744484 (E_RNA) where: Base-Base interactions energy: -254.532 where: short stacking energy: -112.258 Base-Backbone interact. energy: -0.648 local terms energy: -114.563902 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -19.286 flat angles C4'-P-C4' energy: -25.881 flat angles P-C4'-P energy: -13.265 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -373.508059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.508059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.508059 (E_RNA) where: Base-Base interactions energy: -248.665 where: short stacking energy: -113.500 Base-Backbone interact. energy: -0.008 local terms energy: -124.835341 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -17.579 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: 6, replica: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -289.755565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.755565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.755565 (E_RNA) where: Base-Base interactions energy: -182.472 where: short stacking energy: -85.130 Base-Backbone interact. energy: -0.603 local terms energy: -106.681116 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -21.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -237.640851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.640851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.640851 (E_RNA) where: Base-Base interactions energy: -157.208 where: short stacking energy: -65.061 Base-Backbone interact. energy: -0.559 local terms energy: -79.873336 where: bonds (distance) C4'-P energy: -16.045 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -19.255 flat angles P-C4'-P energy: -15.316 tors. eta vs tors. theta energy: -11.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -117.469300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.469300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.469300 (E_RNA) where: Base-Base interactions energy: -38.226 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.355 local terms energy: -78.888109 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -13.813 flat angles P-C4'-P energy: -16.579 tors. eta vs tors. theta energy: -2.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -120.509585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.509585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.509585 (E_RNA) where: Base-Base interactions energy: -51.117 where: short stacking energy: -48.260 Base-Backbone interact. energy: -0.310 local terms energy: -69.082126 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -20.530 flat angles C4'-P-C4' energy: -12.165 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -7.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -123.358281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.358281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.358281 (E_RNA) where: Base-Base interactions energy: -49.422 where: short stacking energy: -45.053 Base-Backbone interact. energy: -0.525 local terms energy: -73.411489 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -18.769 flat angles P-C4'-P energy: -3.755 tors. eta vs tors. theta energy: -6.214 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: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -388.272505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272505 (E_RNA) where: Base-Base interactions energy: -262.050 where: short stacking energy: -113.002 Base-Backbone interact. energy: -0.109 local terms energy: -126.113424 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -33.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -374.017406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.017406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.017406 (E_RNA) where: Base-Base interactions energy: -258.172 where: short stacking energy: -115.889 Base-Backbone interact. energy: -0.327 local terms energy: -115.517595 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -20.248 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -20.420 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -366.924904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.924904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.924904 (E_RNA) where: Base-Base interactions energy: -253.024 where: short stacking energy: -106.684 Base-Backbone interact. energy: -0.008 local terms energy: -113.893129 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -22.705 flat angles C4'-P-C4' energy: -21.868 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -29.808 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: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -370.004567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.004567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.004567 (E_RNA) where: Base-Base interactions energy: -259.770 where: short stacking energy: -111.699 Base-Backbone interact. energy: -0.219 local terms energy: -110.016140 where: bonds (distance) C4'-P energy: -14.497 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.660 flat angles P-C4'-P energy: -15.528 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: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -355.413316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.413316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.413316 (E_RNA) where: Base-Base interactions energy: -246.901 where: short stacking energy: -105.689 Base-Backbone interact. energy: -0.079 local terms energy: -108.434130 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -20.766 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -300.805024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.805024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.805024 (E_RNA) where: Base-Base interactions energy: -190.663 where: short stacking energy: -75.722 Base-Backbone interact. energy: -0.194 local terms energy: -109.948644 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -25.888 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -24.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -253.894638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.894638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.894638 (E_RNA) where: Base-Base interactions energy: -162.658 where: short stacking energy: -69.185 Base-Backbone interact. energy: 0.305 local terms energy: -91.541335 where: bonds (distance) C4'-P energy: -10.552 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -113.090546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.090546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.090546 (E_RNA) where: Base-Base interactions energy: -35.156 where: short stacking energy: -29.523 Base-Backbone interact. energy: -1.259 local terms energy: -76.674783 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -2.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -134.556732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.556732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.556732 (E_RNA) where: Base-Base interactions energy: -59.783 where: short stacking energy: -38.350 Base-Backbone interact. energy: -0.156 local terms energy: -74.618042 where: bonds (distance) C4'-P energy: -18.276 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -107.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.159972 (E_RNA) where: Base-Base interactions energy: -31.067 where: short stacking energy: -31.067 Base-Backbone interact. energy: -0.188 local terms energy: -75.904827 where: bonds (distance) C4'-P energy: -24.280 bonds (distance) P-C4' energy: -14.746 flat angles C4'-P-C4' energy: -21.521 flat angles P-C4'-P energy: -11.569 tors. eta vs tors. theta energy: -3.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -400.481171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.481171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.481171 (E_RNA) where: Base-Base interactions energy: -272.872 where: short stacking energy: -124.029 Base-Backbone interact. energy: -0.754 local terms energy: -126.854557 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -399.356786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.356786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.356786 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.029 local terms energy: -134.470641 where: bonds (distance) C4'-P energy: -20.720 bonds (distance) P-C4' energy: -26.706 flat angles C4'-P-C4' energy: -26.115 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -39.603 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: 1 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -380.361638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.361638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.361638 (E_RNA) where: Base-Base interactions energy: -249.968 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.746 local terms energy: -129.648122 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.052 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -377.635539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.635539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.635539 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -108.633 Base-Backbone interact. energy: -0.018 local terms energy: -127.468810 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -356.063019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.063019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.063019 (E_RNA) where: Base-Base interactions energy: -235.424 where: short stacking energy: -103.298 Base-Backbone interact. energy: -0.027 local terms energy: -120.611550 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -30.826 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: 3 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -281.415473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.415473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.415473 (E_RNA) where: Base-Base interactions energy: -180.749 where: short stacking energy: -90.068 Base-Backbone interact. energy: -0.294 local terms energy: -100.372415 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -17.975 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -257.011153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.011153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.011153 (E_RNA) where: Base-Base interactions energy: -160.425 where: short stacking energy: -73.298 Base-Backbone interact. energy: -0.121 local terms energy: -96.465106 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -19.520 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: 2 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -124.705467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.705467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.705467 (E_RNA) where: Base-Base interactions energy: -54.332 where: short stacking energy: -43.158 Base-Backbone interact. energy: -0.310 local terms energy: -70.063145 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -7.143 tors. eta vs tors. theta energy: 1.451 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: 9, replica: 8 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -118.547604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.547604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.547604 (E_RNA) where: Base-Base interactions energy: -36.986 where: short stacking energy: -27.436 Base-Backbone interact. energy: -0.409 local terms energy: -81.153156 where: bonds (distance) C4'-P energy: -17.102 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -7.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -111.629821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.629821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.629821 (E_RNA) where: Base-Base interactions energy: -39.508 where: short stacking energy: -39.243 Base-Backbone interact. energy: -0.275 local terms energy: -71.846677 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -16.021 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -396.839511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.839511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.839511 (E_RNA) where: Base-Base interactions energy: -268.403 where: short stacking energy: -113.877 Base-Backbone interact. energy: -0.158 local terms energy: -128.278050 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -17.835 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -388.761137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.761137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761137 (E_RNA) where: Base-Base interactions energy: -266.248 where: short stacking energy: -122.631 Base-Backbone interact. energy: -0.062 local terms energy: -122.450281 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -363.631327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.631327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.631327 (E_RNA) where: Base-Base interactions energy: -244.254 where: short stacking energy: -107.232 Base-Backbone interact. energy: -0.015 local terms energy: -119.362453 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -378.875339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.875339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.875339 (E_RNA) where: Base-Base interactions energy: -258.342 where: short stacking energy: -117.493 Base-Backbone interact. energy: -0.003 local terms energy: -120.529520 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -17.494 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -369.960230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.960230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.960230 (E_RNA) where: Base-Base interactions energy: -246.300 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.001 local terms energy: -123.659282 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.478 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: 6, replica: 3 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -284.995704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.995704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.995704 (E_RNA) where: Base-Base interactions energy: -192.751 where: short stacking energy: -80.428 Base-Backbone interact. energy: -0.033 local terms energy: -92.211415 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -19.759 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -20.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -283.403344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.403344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.403344 (E_RNA) where: Base-Base interactions energy: -193.331 where: short stacking energy: -73.550 Base-Backbone interact. energy: -0.174 local terms energy: -89.897794 where: bonds (distance) C4'-P energy: -6.437 bonds (distance) P-C4' energy: -19.543 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -21.753 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: 8, replica: 2 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -116.586800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.586800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.586800 (E_RNA) where: Base-Base interactions energy: -38.012 where: short stacking energy: -27.065 Base-Backbone interact. energy: -0.099 local terms energy: -78.476491 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -27.886 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: 2.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -118.037891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.037891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.037891 (E_RNA) where: Base-Base interactions energy: -37.837 where: short stacking energy: -34.776 Base-Backbone interact. energy: -1.576 local terms energy: -78.624949 where: bonds (distance) C4'-P energy: -18.902 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -17.083 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -7.351 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: 8 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -113.517789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.517789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.517789 (E_RNA) where: Base-Base interactions energy: -39.760 where: short stacking energy: -36.829 Base-Backbone interact. energy: -0.060 local terms energy: -73.697275 where: bonds (distance) C4'-P energy: -17.461 bonds (distance) P-C4' energy: -28.397 flat angles C4'-P-C4' energy: -16.529 flat angles P-C4'-P energy: -10.968 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -396.672518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.672518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.672518 (E_RNA) where: Base-Base interactions energy: -264.854 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.846 local terms energy: -130.972245 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -18.688 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -394.805618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.805618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.805618 (E_RNA) where: Base-Base interactions energy: -271.556 where: short stacking energy: -114.928 Base-Backbone interact. energy: -0.159 local terms energy: -123.091161 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -17.585 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: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -376.250936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.250936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.250936 (E_RNA) where: Base-Base interactions energy: -265.243 where: short stacking energy: -117.048 Base-Backbone interact. energy: -0.094 local terms energy: -110.913965 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -31.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -381.525340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.525340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.525340 (E_RNA) where: Base-Base interactions energy: -253.006 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.009 local terms energy: -128.510085 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -371.450047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.450047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.450047 (E_RNA) where: Base-Base interactions energy: -247.824 where: short stacking energy: -114.245 Base-Backbone interact. energy: -0.082 local terms energy: -123.543660 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -269.270546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.270546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.270546 (E_RNA) where: Base-Base interactions energy: -172.872 where: short stacking energy: -76.963 Base-Backbone interact. energy: -0.256 local terms energy: -96.142979 where: bonds (distance) C4'-P energy: -17.978 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -23.039 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: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -284.688504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.688504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.688504 (E_RNA) where: Base-Base interactions energy: -190.137 where: short stacking energy: -90.576 Base-Backbone interact. energy: -0.892 local terms energy: -93.659934 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -13.305 tors. eta vs tors. theta energy: -25.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -132.260169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.260169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.260169 (E_RNA) where: Base-Base interactions energy: -52.581 where: short stacking energy: -47.620 Base-Backbone interact. energy: -0.215 local terms energy: -79.464392 where: bonds (distance) C4'-P energy: -20.225 bonds (distance) P-C4' energy: -16.277 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -5.737 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: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -128.723905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.723905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.723905 (E_RNA) where: Base-Base interactions energy: -46.856 where: short stacking energy: -31.032 Base-Backbone interact. energy: -0.439 local terms energy: -81.428422 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -18.502 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -3.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -117.835675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.835675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.835675 (E_RNA) where: Base-Base interactions energy: -45.490 where: short stacking energy: -45.490 Base-Backbone interact. energy: -0.018 local terms energy: -72.327813 where: bonds (distance) C4'-P energy: -13.925 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.195 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: 1, replica: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -386.501264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.501264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.501264 (E_RNA) where: Base-Base interactions energy: -263.104 where: short stacking energy: -115.548 Base-Backbone interact. energy: -0.724 local terms energy: -122.673299 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -32.721 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: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -385.451193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.451193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.451193 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -114.667 Base-Backbone interact. energy: -0.004 local terms energy: -121.624326 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -22.116 flat angles C4'-P-C4' energy: -27.100 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -389.918191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.918191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.918191 (E_RNA) where: Base-Base interactions energy: -266.778 where: short stacking energy: -118.840 Base-Backbone interact. energy: -2.062 local terms energy: -121.078275 where: bonds (distance) C4'-P energy: -19.258 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.279 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: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -364.090171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.090171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.090171 (E_RNA) where: Base-Base interactions energy: -251.488 where: short stacking energy: -115.321 Base-Backbone interact. energy: -0.291 local terms energy: -112.311649 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -17.493 flat angles C4'-P-C4' energy: -23.948 flat angles P-C4'-P energy: -15.990 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: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -353.879690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.879690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.879690 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -104.951 Base-Backbone interact. energy: -0.448 local terms energy: -103.157057 where: bonds (distance) C4'-P energy: -18.794 bonds (distance) P-C4' energy: -13.112 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -32.297 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: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -288.361466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.361466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361466 (E_RNA) where: Base-Base interactions energy: -182.370 where: short stacking energy: -78.036 Base-Backbone interact. energy: -0.966 local terms energy: -105.025416 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -13.632 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: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -279.798812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.798812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.798812 (E_RNA) where: Base-Base interactions energy: -186.725 where: short stacking energy: -85.400 Base-Backbone interact. energy: -1.015 local terms energy: -92.059010 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -17.452 flat angles C4'-P-C4' energy: -21.459 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -26.009 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: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -125.765676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.765676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.765676 (E_RNA) where: Base-Base interactions energy: -41.972 where: short stacking energy: -38.252 Base-Backbone interact. energy: -0.147 local terms energy: -83.646292 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -23.310 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -2.236 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: 8 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -119.526911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.526911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.526911 (E_RNA) where: Base-Base interactions energy: -50.121 where: short stacking energy: -47.369 Base-Backbone interact. energy: -0.170 local terms energy: -69.235852 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -18.296 flat angles C4'-P-C4' energy: -11.637 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -4.769 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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -113.499384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.499384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.499384 (E_RNA) where: Base-Base interactions energy: -41.794 where: short stacking energy: -35.151 Base-Backbone interact. energy: -1.177 local terms energy: -70.528367 where: bonds (distance) C4'-P energy: -11.970 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -1.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -395.546609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.546609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.546609 (E_RNA) where: Base-Base interactions energy: -273.129 where: short stacking energy: -127.765 Base-Backbone interact. energy: -0.092 local terms energy: -122.326457 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.839 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -18.529 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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -385.592548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.592548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.592548 (E_RNA) where: Base-Base interactions energy: -263.166 where: short stacking energy: -125.335 Base-Backbone interact. energy: -0.001 local terms energy: -122.425260 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -21.382 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -34.423 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: 3, replica: 7 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -373.003828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.003828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.003828 (E_RNA) where: Base-Base interactions energy: -253.841 where: short stacking energy: -109.640 Base-Backbone interact. energy: -0.629 local terms energy: -118.533794 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -22.462 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -34.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -360.795722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.795722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.795722 (E_RNA) where: Base-Base interactions energy: -247.134 where: short stacking energy: -107.026 Base-Backbone interact. energy: -0.412 local terms energy: -113.249702 where: bonds (distance) C4'-P energy: -21.383 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -19.853 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -31.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -365.160597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.160597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.160597 (E_RNA) where: Base-Base interactions energy: -245.729 where: short stacking energy: -112.875 Base-Backbone interact. energy: -0.644 local terms energy: -118.787969 where: bonds (distance) C4'-P energy: -19.832 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -34.626 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: 103 Temperature: 1.150000 Total energy: -309.182497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.182497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.182497 (E_RNA) where: Base-Base interactions energy: -207.560 where: short stacking energy: -99.893 Base-Backbone interact. energy: -0.316 local terms energy: -101.306619 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -21.517 flat angles P-C4'-P energy: -12.261 tors. eta vs tors. theta energy: -25.496 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: 103 Temperature: 1.200000 Total energy: -234.107630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.107630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.107630 (E_RNA) where: Base-Base interactions energy: -146.279 where: short stacking energy: -62.461 Base-Backbone interact. energy: -1.429 local terms energy: -86.400239 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -16.762 flat angles P-C4'-P energy: -12.932 tors. eta vs tors. theta energy: -14.113 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: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -129.657718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.657718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.657718 (E_RNA) where: Base-Base interactions energy: -56.270 where: short stacking energy: -48.318 Base-Backbone interact. energy: -0.199 local terms energy: -73.188664 where: bonds (distance) C4'-P energy: -15.422 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -13.690 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -7.921 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: 6 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -114.037352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.037352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.037352 (E_RNA) where: Base-Base interactions energy: -55.249 where: short stacking energy: -26.981 Base-Backbone interact. energy: -1.323 local terms energy: -57.465936 where: bonds (distance) C4'-P energy: -12.952 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -9.180 tors. eta vs tors. theta energy: 3.346 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -99.580732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.580732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.580732 (E_RNA) where: Base-Base interactions energy: -40.023 where: short stacking energy: -22.902 Base-Backbone interact. energy: -0.161 local terms energy: -59.396905 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: 11.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -394.597897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.597897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.597897 (E_RNA) where: Base-Base interactions energy: -263.576 where: short stacking energy: -120.361 Base-Backbone interact. energy: 0.597 local terms energy: -131.618989 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -34.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.502127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.502127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.502127 (E_RNA) where: Base-Base interactions energy: -264.550 where: short stacking energy: -126.910 Base-Backbone interact. energy: -0.587 local terms energy: -126.365699 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -26.768 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -377.808245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.808245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.808245 (E_RNA) where: Base-Base interactions energy: -253.184 where: short stacking energy: -112.841 Base-Backbone interact. energy: -0.006 local terms energy: -124.618218 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -15.276 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: 1 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -367.528393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.528393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.528393 (E_RNA) where: Base-Base interactions energy: -251.696 where: short stacking energy: -111.510 Base-Backbone interact. energy: -1.343 local terms energy: -114.490207 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.675 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -33.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -353.244663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.244663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.244663 (E_RNA) where: Base-Base interactions energy: -243.303 where: short stacking energy: -113.656 Base-Backbone interact. energy: -0.006 local terms energy: -109.935601 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -21.662 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -13.836 tors. eta vs tors. theta energy: -34.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -304.481703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.481703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.481703 (E_RNA) where: Base-Base interactions energy: -204.320 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.104 local terms energy: -100.057302 where: bonds (distance) C4'-P energy: -22.443 bonds (distance) P-C4' energy: -15.856 flat angles C4'-P-C4' energy: -19.500 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -25.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -254.397131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.397131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.397131 (E_RNA) where: Base-Base interactions energy: -171.245 where: short stacking energy: -85.205 Base-Backbone interact. energy: -0.082 local terms energy: -83.069929 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -14.119 flat angles C4'-P-C4' energy: -13.629 flat angles P-C4'-P energy: -10.235 tors. eta vs tors. theta energy: -22.144 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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -125.523982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.523982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.523982 (E_RNA) where: Base-Base interactions energy: -46.649 where: short stacking energy: -43.119 Base-Backbone interact. energy: -0.273 local terms energy: -78.601628 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -11.787 flat angles P-C4'-P energy: -14.215 tors. eta vs tors. theta energy: -5.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -119.568921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.568921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.568921 (E_RNA) where: Base-Base interactions energy: -48.034 where: short stacking energy: -30.130 Base-Backbone interact. energy: -1.023 local terms energy: -70.511818 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -14.793 flat angles P-C4'-P energy: -14.756 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: 10, replica: 6 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -106.760541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.760541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.760541 (E_RNA) where: Base-Base interactions energy: -31.881 where: short stacking energy: -28.915 Base-Backbone interact. energy: -0.322 local terms energy: -74.557008 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -16.426 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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -387.284299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.284299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.284299 (E_RNA) where: Base-Base interactions energy: -257.327 where: short stacking energy: -115.367 Base-Backbone interact. energy: -0.461 local terms energy: -129.496955 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -22.488 tors. eta vs tors. theta energy: -35.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -382.416577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.416577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.416577 (E_RNA) where: Base-Base interactions energy: -265.368 where: short stacking energy: -115.694 Base-Backbone interact. energy: -0.106 local terms energy: -116.942220 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.786 flat angles P-C4'-P energy: -10.515 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -375.198634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.198634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.198634 (E_RNA) where: Base-Base interactions energy: -256.264 where: short stacking energy: -117.360 Base-Backbone interact. energy: -0.330 local terms energy: -118.605206 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.525 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -31.789 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: 105 Temperature: 1.050000 Total energy: -366.413439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.413439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.413439 (E_RNA) where: Base-Base interactions energy: -253.900 where: short stacking energy: -110.306 Base-Backbone interact. energy: -0.424 local terms energy: -112.088627 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -16.270 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -363.709676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.709676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.709676 (E_RNA) where: Base-Base interactions energy: -255.996 where: short stacking energy: -113.918 Base-Backbone interact. energy: -0.014 local terms energy: -107.699314 where: bonds (distance) C4'-P energy: -19.278 bonds (distance) P-C4' energy: -20.611 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -9.507 tors. eta vs tors. theta energy: -33.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -305.492468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.492468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.492468 (E_RNA) where: Base-Base interactions energy: -203.631 where: short stacking energy: -71.131 Base-Backbone interact. energy: -0.035 local terms energy: -101.826646 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -25.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -259.803023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803023 (E_RNA) where: Base-Base interactions energy: -166.370 where: short stacking energy: -74.497 Base-Backbone interact. energy: -0.580 local terms energy: -92.852893 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.677 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -20.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -126.361077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.361077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.361077 (E_RNA) where: Base-Base interactions energy: -49.533 where: short stacking energy: -33.452 Base-Backbone interact. energy: -0.628 local terms energy: -76.200290 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -16.516 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -1.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -109.720543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.720543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.720543 (E_RNA) where: Base-Base interactions energy: -40.955 where: short stacking energy: -23.842 Base-Backbone interact. energy: -0.132 local terms energy: -68.633040 where: bonds (distance) C4'-P energy: -25.175 bonds (distance) P-C4' energy: -15.254 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -10.172 tors. eta vs tors. theta energy: 2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -114.083476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.083476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.083476 (E_RNA) where: Base-Base interactions energy: -43.501 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.396 local terms energy: -70.186491 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -14.788 flat angles P-C4'-P energy: -9.324 tors. eta vs tors. theta energy: -3.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -397.057047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.057047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.057047 (E_RNA) where: Base-Base interactions energy: -272.881 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.002 local terms energy: -124.174285 where: bonds (distance) C4'-P energy: -23.784 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.347 tors. eta vs tors. theta energy: -34.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -385.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.094402 (E_RNA) where: Base-Base interactions energy: -259.680 where: short stacking energy: -115.917 Base-Backbone interact. energy: -1.046 local terms energy: -124.368101 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -24.720 flat angles P-C4'-P energy: -14.904 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: 3, replica: 1 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -374.370288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.370288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.370288 (E_RNA) where: Base-Base interactions energy: -262.679 where: short stacking energy: -118.733 Base-Backbone interact. energy: -0.028 local terms energy: -111.663641 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -357.628407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.628407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.628407 (E_RNA) where: Base-Base interactions energy: -236.925 where: short stacking energy: -100.916 Base-Backbone interact. energy: -0.005 local terms energy: -120.698783 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -22.475 flat angles P-C4'-P energy: -12.777 tors. eta vs tors. theta energy: -32.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -361.165409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.165409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.165409 (E_RNA) where: Base-Base interactions energy: -249.966 where: short stacking energy: -111.530 Base-Backbone interact. energy: -0.002 local terms energy: -111.196976 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -6.907 tors. eta vs tors. theta energy: -38.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -300.641442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.641442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.641442 (E_RNA) where: Base-Base interactions energy: -195.755 where: short stacking energy: -94.226 Base-Backbone interact. energy: -0.111 local terms energy: -104.775470 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -21.208 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -25.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -262.663648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.663648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.663648 (E_RNA) where: Base-Base interactions energy: -172.813 where: short stacking energy: -79.731 Base-Backbone interact. energy: -0.111 local terms energy: -89.740044 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -17.441 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -16.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -140.498672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.498672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.498672 (E_RNA) where: Base-Base interactions energy: -52.084 where: short stacking energy: -49.525 Base-Backbone interact. energy: -0.431 local terms energy: -87.983365 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -22.232 flat angles C4'-P-C4' energy: -15.802 flat angles P-C4'-P energy: -14.874 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: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -120.164689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.164689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.164689 (E_RNA) where: Base-Base interactions energy: -50.785 where: short stacking energy: -37.772 Base-Backbone interact. energy: -0.845 local terms energy: -68.534721 where: bonds (distance) C4'-P energy: -16.576 bonds (distance) P-C4' energy: -19.221 flat angles C4'-P-C4' energy: -15.032 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -2.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -105.489439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.489439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.489439 (E_RNA) where: Base-Base interactions energy: -46.901 where: short stacking energy: -16.582 Base-Backbone interact. energy: 1.773 local terms energy: -60.361109 where: bonds (distance) C4'-P energy: -16.307 bonds (distance) P-C4' energy: -18.165 flat angles C4'-P-C4' energy: -9.162 flat angles P-C4'-P energy: -12.286 tors. eta vs tors. theta energy: -4.441 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: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -395.357056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.357056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.357056 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -121.081 Base-Backbone interact. energy: -0.068 local terms energy: -129.768621 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -39.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -391.002958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002958 (E_RNA) where: Base-Base interactions energy: -264.425 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.242 local terms energy: -126.335866 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -21.058 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -22.479 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: 1 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -368.256794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.256794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.256794 (E_RNA) where: Base-Base interactions energy: -249.630 where: short stacking energy: -110.049 Base-Backbone interact. energy: -0.467 local terms energy: -118.160363 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -34.093 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: 9 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -350.615843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.615843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.615843 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -104.197 Base-Backbone interact. energy: -0.008 local terms energy: -108.692647 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -17.096 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -362.359670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.359670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.359670 (E_RNA) where: Base-Base interactions energy: -246.238 where: short stacking energy: -107.881 Base-Backbone interact. energy: -0.021 local terms energy: -116.101483 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -18.966 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -315.935155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.935155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.935155 (E_RNA) where: Base-Base interactions energy: -214.577 where: short stacking energy: -97.109 Base-Backbone interact. energy: 0.274 local terms energy: -101.631983 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -31.625 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: 107 Temperature: 1.200000 Total energy: -232.532513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.532513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.532513 (E_RNA) where: Base-Base interactions energy: -150.567 where: short stacking energy: -64.554 Base-Backbone interact. energy: -0.419 local terms energy: -81.546461 where: bonds (distance) C4'-P energy: -15.830 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -17.966 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -15.499 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: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -125.713375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.713375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.713375 (E_RNA) where: Base-Base interactions energy: -45.227 where: short stacking energy: -45.227 Base-Backbone interact. energy: -0.209 local terms energy: -80.277443 where: bonds (distance) C4'-P energy: -18.481 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -10.259 tors. eta vs tors. theta energy: -6.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -112.410724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410724 (E_RNA) where: Base-Base interactions energy: -41.561 where: short stacking energy: -39.160 Base-Backbone interact. energy: -0.244 local terms energy: -70.605039 where: bonds (distance) C4'-P energy: -16.452 bonds (distance) P-C4' energy: -18.929 flat angles C4'-P-C4' energy: -14.121 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -6.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -106.317396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.317396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.317396 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -41.816 Base-Backbone interact. energy: -0.217 local terms energy: -61.114809 where: bonds (distance) C4'-P energy: -16.512 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -14.388 flat angles P-C4'-P energy: -7.022 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: 1, replica: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -395.028022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.028022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.028022 (E_RNA) where: Base-Base interactions energy: -263.740 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.040 local terms energy: -131.247749 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -38.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -388.976032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.976032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.976032 (E_RNA) where: Base-Base interactions energy: -259.577 where: short stacking energy: -107.877 Base-Backbone interact. energy: -0.068 local terms energy: -129.331215 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -33.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -383.841650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.841650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.841650 (E_RNA) where: Base-Base interactions energy: -256.359 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.620 local terms energy: -126.862421 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -22.481 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: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -369.586074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.586074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.586074 (E_RNA) where: Base-Base interactions energy: -247.539 where: short stacking energy: -114.235 Base-Backbone interact. energy: -0.409 local terms energy: -121.638175 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -16.508 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: 5, replica: 3 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -327.916021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.916021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.916021 (E_RNA) where: Base-Base interactions energy: -221.814 where: short stacking energy: -104.739 Base-Backbone interact. energy: -0.125 local terms energy: -105.977245 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -19.549 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -13.033 tors. eta vs tors. theta energy: -31.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -358.766636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.766636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.766636 (E_RNA) where: Base-Base interactions energy: -249.914 where: short stacking energy: -112.926 Base-Backbone interact. energy: -0.637 local terms energy: -108.215836 where: bonds (distance) C4'-P energy: -17.931 bonds (distance) P-C4' energy: -17.869 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -17.797 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: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -307.443207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443207 (E_RNA) where: Base-Base interactions energy: -201.179 where: short stacking energy: -81.517 Base-Backbone interact. energy: -1.113 local terms energy: -105.150706 where: bonds (distance) C4'-P energy: -19.179 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -15.366 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -114.206225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.206225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.206225 (E_RNA) where: Base-Base interactions energy: -56.650 where: short stacking energy: -50.836 Base-Backbone interact. energy: -0.224 local terms energy: -57.332152 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -3.777 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: 9, replica: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -108.383466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.383466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.383466 (E_RNA) where: Base-Base interactions energy: -40.173 where: short stacking energy: -37.099 Base-Backbone interact. energy: -0.316 local terms energy: -67.894925 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -19.391 flat angles P-C4'-P energy: -12.290 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -112.489689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.489689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.489689 (E_RNA) where: Base-Base interactions energy: -30.542 where: short stacking energy: -28.871 Base-Backbone interact. energy: -0.250 local terms energy: -81.698001 where: bonds (distance) C4'-P energy: -16.941 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -12.468 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: 1, replica: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -386.964206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.964206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.964206 (E_RNA) where: Base-Base interactions energy: -258.633 where: short stacking energy: -123.136 Base-Backbone interact. energy: -0.239 local terms energy: -128.091610 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -17.396 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: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -377.376944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.376944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.376944 (E_RNA) where: Base-Base interactions energy: -253.522 where: short stacking energy: -117.299 Base-Backbone interact. energy: -0.085 local terms energy: -123.770296 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -38.026 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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -389.334782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.334782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.334782 (E_RNA) where: Base-Base interactions energy: -259.467 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.010 local terms energy: -129.857870 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.107 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -372.807534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.807534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.807534 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.592 local terms energy: -119.239300 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -22.458 flat angles C4'-P-C4' energy: -24.504 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -315.068808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.068808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.068808 (E_RNA) where: Base-Base interactions energy: -215.622 where: short stacking energy: -89.263 Base-Backbone interact. energy: -0.182 local terms energy: -99.265413 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -17.448 flat angles C4'-P-C4' energy: -21.182 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -27.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -334.726569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.726569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.726569 (E_RNA) where: Base-Base interactions energy: -234.191 where: short stacking energy: -97.907 Base-Backbone interact. energy: 0.588 local terms energy: -101.123582 where: bonds (distance) C4'-P energy: -16.734 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -21.758 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -31.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -311.795849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.795849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.795849 (E_RNA) where: Base-Base interactions energy: -203.620 where: short stacking energy: -87.893 Base-Backbone interact. energy: -0.327 local terms energy: -107.848607 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -17.075 tors. eta vs tors. theta energy: -25.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -118.887747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.887747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.887747 (E_RNA) where: Base-Base interactions energy: -49.210 where: short stacking energy: -36.754 Base-Backbone interact. energy: -0.164 local terms energy: -69.513256 where: bonds (distance) C4'-P energy: -19.628 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.896 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: 1.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -126.489334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.489334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.489334 (E_RNA) where: Base-Base interactions energy: -57.893 where: short stacking energy: -36.015 Base-Backbone interact. energy: -0.351 local terms energy: -68.245739 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -13.178 flat angles P-C4'-P energy: -14.998 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: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -114.781553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.781553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.781553 (E_RNA) where: Base-Base interactions energy: -44.950 where: short stacking energy: -35.008 Base-Backbone interact. energy: -0.178 local terms energy: -69.653435 where: bonds (distance) C4'-P energy: -20.635 bonds (distance) P-C4' energy: -16.620 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -15.494 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: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -388.761273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.761273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761273 (E_RNA) where: Base-Base interactions energy: -269.054 where: short stacking energy: -122.123 Base-Backbone interact. energy: -1.207 local terms energy: -118.499862 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -36.298 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: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -385.698957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.698957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.698957 (E_RNA) where: Base-Base interactions energy: -262.621 where: short stacking energy: -121.907 Base-Backbone interact. energy: -0.078 local terms energy: -123.000073 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -22.819 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -367.494122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.494122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.494122 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -112.746 Base-Backbone interact. energy: 0.807 local terms energy: -117.525101 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -29.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -365.883449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883449 (E_RNA) where: Base-Base interactions energy: -241.076 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.090 local terms energy: -124.717846 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -34.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -341.513160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.513160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.513160 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -99.072 Base-Backbone interact. energy: -0.153 local terms energy: -113.028676 where: bonds (distance) C4'-P energy: -23.467 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -22.117 flat angles P-C4'-P energy: -15.481 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: 110 Temperature: 1.150000 Total energy: -313.533390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.533390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.533390 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -98.811 Base-Backbone interact. energy: -0.054 local terms energy: -98.740717 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -20.195 flat angles P-C4'-P energy: -13.105 tors. eta vs tors. theta energy: -29.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -305.089191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.089191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.089191 (E_RNA) where: Base-Base interactions energy: -202.977 where: short stacking energy: -78.792 Base-Backbone interact. energy: -1.312 local terms energy: -100.800099 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -23.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -113.224241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.224241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.224241 (E_RNA) where: Base-Base interactions energy: -42.538 where: short stacking energy: -31.686 Base-Backbone interact. energy: 0.361 local terms energy: -71.047064 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -16.919 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -4.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -129.831394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.831394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.831394 (E_RNA) where: Base-Base interactions energy: -49.568 where: short stacking energy: -45.840 Base-Backbone interact. energy: -0.287 local terms energy: -79.976800 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -16.797 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -5.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -110.381518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.381518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.381518 (E_RNA) where: Base-Base interactions energy: -48.046 where: short stacking energy: -31.096 Base-Backbone interact. energy: -0.438 local terms energy: -61.897596 where: bonds (distance) C4'-P energy: -14.642 bonds (distance) P-C4' energy: -15.987 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: 0.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -385.067981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.067981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.067981 (E_RNA) where: Base-Base interactions energy: -258.314 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.009 local terms energy: -126.744944 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -388.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.593167 (E_RNA) where: Base-Base interactions energy: -263.822 where: short stacking energy: -113.773 Base-Backbone interact. energy: -0.010 local terms energy: -124.760646 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -34.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -385.006263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.006263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.006263 (E_RNA) where: Base-Base interactions energy: -259.419 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.574 local terms energy: -125.013113 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -370.669606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.669606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.669606 (E_RNA) where: Base-Base interactions energy: -252.478 where: short stacking energy: -116.557 Base-Backbone interact. energy: -0.131 local terms energy: -118.061139 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -27.993 flat angles P-C4'-P energy: -14.179 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -358.150463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.150463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.150463 (E_RNA) where: Base-Base interactions energy: -250.310 where: short stacking energy: -111.765 Base-Backbone interact. energy: -0.008 local terms energy: -107.831861 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -14.532 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -34.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -302.006595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.006595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.006595 (E_RNA) where: Base-Base interactions energy: -206.562 where: short stacking energy: -89.288 Base-Backbone interact. energy: -1.206 local terms energy: -94.238840 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -17.026 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -27.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -305.739470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.739470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.739470 (E_RNA) where: Base-Base interactions energy: -203.856 where: short stacking energy: -84.299 Base-Backbone interact. energy: 2.297 local terms energy: -104.180333 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -124.863385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.863385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.863385 (E_RNA) where: Base-Base interactions energy: -41.701 where: short stacking energy: -38.918 Base-Backbone interact. energy: 4.004 local terms energy: -87.166995 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -19.866 flat angles P-C4'-P energy: -15.215 tors. eta vs tors. theta energy: -5.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -112.679521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.679521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.679521 (E_RNA) where: Base-Base interactions energy: -50.580 where: short stacking energy: -36.989 Base-Backbone interact. energy: -0.246 local terms energy: -61.853759 where: bonds (distance) C4'-P energy: -15.170 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -2.310 tors. eta vs tors. theta energy: 1.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -105.393237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.393237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.393237 (E_RNA) where: Base-Base interactions energy: -50.246 where: short stacking energy: -36.679 Base-Backbone interact. energy: -0.290 local terms energy: -54.856984 where: bonds (distance) C4'-P energy: -14.211 bonds (distance) P-C4' energy: -17.954 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -10.635 tors. eta vs tors. theta energy: 6.998 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: 9 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -399.410443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.410443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.410443 (E_RNA) where: Base-Base interactions energy: -275.993 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.223 local terms energy: -123.194455 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -16.022 tors. eta vs tors. theta energy: -37.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -385.630396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.630396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.630396 (E_RNA) where: Base-Base interactions energy: -261.002 where: short stacking energy: -121.680 Base-Backbone interact. energy: -0.633 local terms energy: -123.995690 where: bonds (distance) C4'-P energy: -21.033 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -37.824 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: 112 Temperature: 1.000000 Total energy: -384.577431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.577431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.577431 (E_RNA) where: Base-Base interactions energy: -259.666 where: short stacking energy: -118.052 Base-Backbone interact. energy: 2.498 local terms energy: -127.409513 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -34.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -373.000942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.000942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.000942 (E_RNA) where: Base-Base interactions energy: -263.694 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.184 local terms energy: -109.123433 where: bonds (distance) C4'-P energy: -14.491 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.050 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -33.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -367.504192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.504192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.504192 (E_RNA) where: Base-Base interactions energy: -254.505 where: short stacking energy: -116.904 Base-Backbone interact. energy: -0.085 local terms energy: -112.913983 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -10.585 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -300.756282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.756282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.756282 (E_RNA) where: Base-Base interactions energy: -199.312 where: short stacking energy: -82.170 Base-Backbone interact. energy: 0.748 local terms energy: -102.192088 where: bonds (distance) C4'-P energy: -21.865 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -20.863 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: 112 Temperature: 1.200000 Total energy: -293.405329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.405329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.405329 (E_RNA) where: Base-Base interactions energy: -197.761 where: short stacking energy: -87.031 Base-Backbone interact. energy: -0.172 local terms energy: -95.472360 where: bonds (distance) C4'-P energy: -13.449 bonds (distance) P-C4' energy: -18.182 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -24.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -145.560013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.560013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.560013 (E_RNA) where: Base-Base interactions energy: -74.382 where: short stacking energy: -35.387 Base-Backbone interact. energy: -0.913 local terms energy: -70.265453 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -12.933 flat angles C4'-P-C4' energy: -18.746 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -103.806696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.806696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.806696 (E_RNA) where: Base-Base interactions energy: -29.351 where: short stacking energy: -30.951 Base-Backbone interact. energy: -1.295 local terms energy: -73.161024 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -17.362 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: 3.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -113.703575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.703575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.703575 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -27.805 Base-Backbone interact. energy: -0.231 local terms energy: -70.296714 where: bonds (distance) C4'-P energy: -11.226 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -21.012 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: 0.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -394.765590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.765590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.765590 (E_RNA) where: Base-Base interactions energy: -273.861 where: short stacking energy: -123.499 Base-Backbone interact. energy: -0.005 local terms energy: -120.900407 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.348 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: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -379.751541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.751541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.751541 (E_RNA) where: Base-Base interactions energy: -262.171 where: short stacking energy: -109.906 Base-Backbone interact. energy: -0.001 local terms energy: -117.579528 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -21.547 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -32.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -365.355164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.355164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.355164 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -119.712 Base-Backbone interact. energy: -0.049 local terms energy: -105.748232 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -13.506 flat angles C4'-P-C4' energy: -19.210 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -31.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -368.997370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.997370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.997370 (E_RNA) where: Base-Base interactions energy: -249.920 where: short stacking energy: -118.061 Base-Backbone interact. energy: -0.240 local terms energy: -118.836748 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -21.980 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -357.577085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.577085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.577085 (E_RNA) where: Base-Base interactions energy: -242.020 where: short stacking energy: -109.010 Base-Backbone interact. energy: -0.751 local terms energy: -114.806150 where: bonds (distance) C4'-P energy: -15.345 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -18.359 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: 113 Temperature: 1.150000 Total energy: -317.687125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.687125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.687125 (E_RNA) where: Base-Base interactions energy: -211.887 where: short stacking energy: -86.504 Base-Backbone interact. energy: -0.423 local terms energy: -105.376334 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -19.034 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -30.057 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: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -275.072212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.072212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.072212 (E_RNA) where: Base-Base interactions energy: -180.361 where: short stacking energy: -78.744 Base-Backbone interact. energy: -0.463 local terms energy: -94.248581 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -8.760 tors. eta vs tors. theta energy: -15.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -123.872055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.872055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.872055 (E_RNA) where: Base-Base interactions energy: -47.058 where: short stacking energy: -47.058 Base-Backbone interact. energy: 2.700 local terms energy: -79.514037 where: bonds (distance) C4'-P energy: -15.382 bonds (distance) P-C4' energy: -18.457 flat angles C4'-P-C4' energy: -20.358 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -10.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -129.387948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.387948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.387948 (E_RNA) where: Base-Base interactions energy: -49.282 where: short stacking energy: -45.809 Base-Backbone interact. energy: 0.783 local terms energy: -80.888756 where: bonds (distance) C4'-P energy: -16.950 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -18.068 flat angles P-C4'-P energy: -13.694 tors. eta vs tors. theta energy: -10.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -139.808469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.808469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.808469 (E_RNA) where: Base-Base interactions energy: -56.030 where: short stacking energy: -55.944 Base-Backbone interact. energy: 0.335 local terms energy: -84.113633 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -10.611 tors. eta vs tors. theta energy: -11.936 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: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -395.044965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.044965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.044965 (E_RNA) where: Base-Base interactions energy: -268.626 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.001 local terms energy: -126.418210 where: bonds (distance) C4'-P energy: -19.641 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -18.507 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: 9 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -379.656547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.656547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.656547 (E_RNA) where: Base-Base interactions energy: -252.651 where: short stacking energy: -110.158 Base-Backbone interact. energy: -0.124 local terms energy: -126.881237 where: bonds (distance) C4'-P energy: -22.428 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -18.942 tors. eta vs tors. theta energy: -34.689 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: 3, replica: 10 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -377.932656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.932656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.932656 (E_RNA) where: Base-Base interactions energy: -260.824 where: short stacking energy: -115.044 Base-Backbone interact. energy: -0.247 local terms energy: -116.861775 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -25.896 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -8.931 tors. eta vs tors. theta energy: -33.357 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: 1 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -358.496854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.496854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.496854 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.046 local terms energy: -114.948593 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -15.091 tors. eta vs tors. theta energy: -34.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -339.209270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.209270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.209270 (E_RNA) where: Base-Base interactions energy: -230.785 where: short stacking energy: -91.781 Base-Backbone interact. energy: -0.902 local terms energy: -107.521843 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -352.794352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.794352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.794352 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -102.758 Base-Backbone interact. energy: -0.013 local terms energy: -117.633067 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -23.172 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -30.503 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -284.213412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.213412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.213412 (E_RNA) where: Base-Base interactions energy: -191.282 where: short stacking energy: -71.831 Base-Backbone interact. energy: 1.296 local terms energy: -94.227982 where: bonds (distance) C4'-P energy: -20.442 bonds (distance) P-C4' energy: -17.290 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -23.292 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: 6 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -134.371428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.371428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.371428 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -33.581 Base-Backbone interact. energy: 0.643 local terms energy: -76.570488 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -15.403 flat angles P-C4'-P energy: -13.133 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -116.859036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.859036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.859036 (E_RNA) where: Base-Base interactions energy: -42.918 where: short stacking energy: -38.332 Base-Backbone interact. energy: -1.567 local terms energy: -72.374169 where: bonds (distance) C4'-P energy: -19.562 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -17.033 flat angles P-C4'-P energy: -8.963 tors. eta vs tors. theta energy: -4.085 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: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -105.122561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.122561 (E_RNA) where: Base-Base interactions energy: -30.058 where: short stacking energy: -27.755 Base-Backbone interact. energy: -0.547 local terms energy: -74.517715 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: 0.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -394.306681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.306681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.306681 (E_RNA) where: Base-Base interactions energy: -270.964 where: short stacking energy: -126.730 Base-Backbone interact. energy: -0.000 local terms energy: -123.342723 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -24.098 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -37.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -388.600767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.600767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.600767 (E_RNA) where: Base-Base interactions energy: -264.868 where: short stacking energy: -115.033 Base-Backbone interact. energy: -0.003 local terms energy: -123.728926 where: bonds (distance) C4'-P energy: -20.645 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -381.146567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.146567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.146567 (E_RNA) where: Base-Base interactions energy: -254.615 where: short stacking energy: -113.421 Base-Backbone interact. energy: -0.363 local terms energy: -126.168768 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -333.730846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.730846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.730846 (E_RNA) where: Base-Base interactions energy: -223.384 where: short stacking energy: -98.360 Base-Backbone interact. energy: 0.594 local terms energy: -110.941729 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -25.412 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: 1 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -368.796177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.796177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.796177 (E_RNA) where: Base-Base interactions energy: -252.007 where: short stacking energy: -116.945 Base-Backbone interact. energy: -0.002 local terms energy: -116.787358 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -19.276 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -356.402329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.402329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.402329 (E_RNA) where: Base-Base interactions energy: -245.013 where: short stacking energy: -104.648 Base-Backbone interact. energy: -0.002 local terms energy: -111.387772 where: bonds (distance) C4'-P energy: -15.365 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -10.511 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -289.745410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.745410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.745410 (E_RNA) where: Base-Base interactions energy: -177.022 where: short stacking energy: -77.166 Base-Backbone interact. energy: -0.174 local terms energy: -112.548855 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -23.203 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: 8 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -118.906423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.906423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.906423 (E_RNA) where: Base-Base interactions energy: -39.164 where: short stacking energy: -33.618 Base-Backbone interact. energy: 0.225 local terms energy: -79.967219 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -18.116 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -5.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -123.453038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.453038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.453038 (E_RNA) where: Base-Base interactions energy: -54.754 where: short stacking energy: -41.587 Base-Backbone interact. energy: 1.296 local terms energy: -69.995227 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -13.135 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -8.204 tors. eta vs tors. theta energy: -5.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.772171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.772171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.772171 (E_RNA) where: Base-Base interactions energy: -37.687 where: short stacking energy: -28.457 Base-Backbone interact. energy: 0.628 local terms energy: -74.714106 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -19.769 flat angles C4'-P-C4' energy: -22.521 flat angles P-C4'-P energy: -13.181 tors. eta vs tors. theta energy: 3.831 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: 4 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -386.996466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.996466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.996466 (E_RNA) where: Base-Base interactions energy: -262.122 where: short stacking energy: -120.687 Base-Backbone interact. energy: -0.704 local terms energy: -124.169493 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -35.427 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: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -384.205520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.205520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.205520 (E_RNA) where: Base-Base interactions energy: -264.359 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.058 local terms energy: -119.789280 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -17.403 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -377.720922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.720922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.720922 (E_RNA) where: Base-Base interactions energy: -251.989 where: short stacking energy: -107.486 Base-Backbone interact. energy: -0.638 local terms energy: -125.094478 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.015 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -345.696816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.696816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.696816 (E_RNA) where: Base-Base interactions energy: -233.024 where: short stacking energy: -90.370 Base-Backbone interact. energy: 0.466 local terms energy: -113.138149 where: bonds (distance) C4'-P energy: -20.173 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -375.191184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.191184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.191184 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -113.013 Base-Backbone interact. energy: -0.007 local terms energy: -126.317669 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -20.118 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: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -331.414376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.414376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.414376 (E_RNA) where: Base-Base interactions energy: -227.696 where: short stacking energy: -91.938 Base-Backbone interact. energy: 0.189 local terms energy: -103.906888 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.196 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.030 tors. eta vs tors. theta energy: -25.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -242.530889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.530889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.530889 (E_RNA) where: Base-Base interactions energy: -154.097 where: short stacking energy: -66.017 Base-Backbone interact. energy: -0.080 local terms energy: -88.353391 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -17.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -117.347772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.347772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.347772 (E_RNA) where: Base-Base interactions energy: -36.569 where: short stacking energy: -36.383 Base-Backbone interact. energy: -0.249 local terms energy: -80.529560 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.299 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -12.579 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: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -122.907839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.907839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.907839 (E_RNA) where: Base-Base interactions energy: -49.747 where: short stacking energy: -49.401 Base-Backbone interact. energy: -0.352 local terms energy: -72.807918 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -22.311 flat angles C4'-P-C4' energy: -14.814 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -118.138400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.138400 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -36.781 Base-Backbone interact. energy: -1.135 local terms energy: -62.093550 where: bonds (distance) C4'-P energy: -15.824 bonds (distance) P-C4' energy: -15.088 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -11.748 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: 1, replica: 4 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -385.554046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.554046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.554046 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -118.844 Base-Backbone interact. energy: -0.333 local terms energy: -129.227507 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -36.309 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: 2, replica: 9 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -382.875462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.875462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.875462 (E_RNA) where: Base-Base interactions energy: -263.151 where: short stacking energy: -115.505 Base-Backbone interact. energy: -0.116 local terms energy: -119.608281 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -381.679916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.679916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.679916 (E_RNA) where: Base-Base interactions energy: -264.528 where: short stacking energy: -122.286 Base-Backbone interact. energy: -0.207 local terms energy: -116.945284 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -15.445 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -19.224 tors. eta vs tors. theta energy: -36.620 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: 1 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -376.765755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.765755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.765755 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -119.027 Base-Backbone interact. energy: -0.307 local terms energy: -122.173188 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -20.627 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -38.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -349.465132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.465132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.465132 (E_RNA) where: Base-Base interactions energy: -241.375 where: short stacking energy: -95.503 Base-Backbone interact. energy: 0.874 local terms energy: -108.964137 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -25.936 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: 7 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -349.983864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.983864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.983864 (E_RNA) where: Base-Base interactions energy: -233.110 where: short stacking energy: -105.695 Base-Backbone interact. energy: -0.011 local terms energy: -116.862027 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -23.329 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.765 tors. eta vs tors. theta energy: -29.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -212.065777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.065777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.065777 (E_RNA) where: Base-Base interactions energy: -121.986 where: short stacking energy: -63.447 Base-Backbone interact. energy: -0.420 local terms energy: -89.660059 where: bonds (distance) C4'-P energy: -24.396 bonds (distance) P-C4' energy: -19.032 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -11.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -128.890622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.890622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.890622 (E_RNA) where: Base-Base interactions energy: -41.632 where: short stacking energy: -36.361 Base-Backbone interact. energy: 0.120 local terms energy: -87.378102 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.444 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -112.119378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.119378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.119378 (E_RNA) where: Base-Base interactions energy: -36.586 where: short stacking energy: -35.940 Base-Backbone interact. energy: -0.330 local terms energy: -75.203646 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -8.268 tors. eta vs tors. theta energy: -2.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -124.080388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.080388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.080388 (E_RNA) where: Base-Base interactions energy: -53.218 where: short stacking energy: -38.816 Base-Backbone interact. energy: -0.187 local terms energy: -70.675088 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -22.406 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -8.395 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -396.894342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.894342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.894342 (E_RNA) where: Base-Base interactions energy: -268.965 where: short stacking energy: -121.931 Base-Backbone interact. energy: -0.044 local terms energy: -127.884824 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.581 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -39.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -381.572321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.572321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.572321 (E_RNA) where: Base-Base interactions energy: -250.092 where: short stacking energy: -110.685 Base-Backbone interact. energy: -1.943 local terms energy: -129.537457 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -20.589 tors. eta vs tors. theta energy: -36.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -383.343775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.343775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.343775 (E_RNA) where: Base-Base interactions energy: -254.773 where: short stacking energy: -114.336 Base-Backbone interact. energy: 0.082 local terms energy: -128.652974 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -34.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -374.511546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.511546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.511546 (E_RNA) where: Base-Base interactions energy: -252.045 where: short stacking energy: -113.373 Base-Backbone interact. energy: -0.693 local terms energy: -121.774379 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -19.198 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: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -338.161936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.161936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.161936 (E_RNA) where: Base-Base interactions energy: -234.845 where: short stacking energy: -103.802 Base-Backbone interact. energy: -0.006 local terms energy: -103.310862 where: bonds (distance) C4'-P energy: -12.732 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -29.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -297.618250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.618250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.618250 (E_RNA) where: Base-Base interactions energy: -192.994 where: short stacking energy: -82.322 Base-Backbone interact. energy: -0.295 local terms energy: -104.329155 where: bonds (distance) C4'-P energy: -18.569 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -239.020147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.020147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.020147 (E_RNA) where: Base-Base interactions energy: -159.034 where: short stacking energy: -73.088 Base-Backbone interact. energy: 0.551 local terms energy: -80.536619 where: bonds (distance) C4'-P energy: -10.679 bonds (distance) P-C4' energy: -17.067 flat angles C4'-P-C4' energy: -20.207 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -15.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -126.855742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.855742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.855742 (E_RNA) where: Base-Base interactions energy: -51.357 where: short stacking energy: -46.093 Base-Backbone interact. energy: -0.115 local terms energy: -75.383168 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -0.647 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: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -118.457271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.457271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.457271 (E_RNA) where: Base-Base interactions energy: -47.522 where: short stacking energy: -43.565 Base-Backbone interact. energy: 0.577 local terms energy: -71.512193 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -19.492 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -4.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -103.435254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.435254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.435254 (E_RNA) where: Base-Base interactions energy: -34.672 where: short stacking energy: -33.582 Base-Backbone interact. energy: 0.115 local terms energy: -68.877967 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -17.132 flat angles C4'-P-C4' energy: -22.944 flat angles P-C4'-P energy: -7.397 tors. eta vs tors. theta energy: -4.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -397.572121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.572121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.572121 (E_RNA) where: Base-Base interactions energy: -268.497 where: short stacking energy: -125.695 Base-Backbone interact. energy: -0.002 local terms energy: -129.072573 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -379.461665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.461665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.461665 (E_RNA) where: Base-Base interactions energy: -257.975 where: short stacking energy: -114.156 Base-Backbone interact. energy: -1.211 local terms energy: -120.275749 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.789 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -33.715 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: 3, replica: 1 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -379.639925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.639925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.639925 (E_RNA) where: Base-Base interactions energy: -263.897 where: short stacking energy: -113.646 Base-Backbone interact. energy: -0.001 local terms energy: -115.742091 where: bonds (distance) C4'-P energy: -22.887 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -34.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -357.894858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.894858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.894858 (E_RNA) where: Base-Base interactions energy: -235.619 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.612 local terms energy: -121.663125 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -29.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -333.744746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.744746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.744746 (E_RNA) where: Base-Base interactions energy: -229.211 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.323 local terms energy: -104.210832 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -23.155 flat angles P-C4'-P energy: -12.723 tors. eta vs tors. theta energy: -23.903 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: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -338.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.394030 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -93.081 Base-Backbone interact. energy: 0.527 local terms energy: -109.888849 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -18.652 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -17.127 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: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -219.493789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.493789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.493789 (E_RNA) where: Base-Base interactions energy: -127.808 where: short stacking energy: -61.339 Base-Backbone interact. energy: 0.558 local terms energy: -92.244257 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -21.005 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -13.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -114.824406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.824406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.824406 (E_RNA) where: Base-Base interactions energy: -41.973 where: short stacking energy: -40.544 Base-Backbone interact. energy: 0.877 local terms energy: -73.728640 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -6.853 tors. eta vs tors. theta energy: -4.526 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: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -105.777457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.777457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.777457 (E_RNA) where: Base-Base interactions energy: -35.655 where: short stacking energy: -30.149 Base-Backbone interact. energy: -0.530 local terms energy: -69.592749 where: bonds (distance) C4'-P energy: -16.320 bonds (distance) P-C4' energy: -19.663 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -0.420 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: 10, replica: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -106.383630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.383630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.383630 (E_RNA) where: Base-Base interactions energy: -30.722 where: short stacking energy: -28.224 Base-Backbone interact. energy: 0.093 local terms energy: -75.755033 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -16.678 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -3.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -395.249679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.249679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.249679 (E_RNA) where: Base-Base interactions energy: -265.595 where: short stacking energy: -123.990 Base-Backbone interact. energy: -0.036 local terms energy: -129.619643 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -28.417 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -381.596916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.596916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.596916 (E_RNA) where: Base-Base interactions energy: -256.042 where: short stacking energy: -108.082 Base-Backbone interact. energy: 0.553 local terms energy: -126.107998 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -32.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -376.317632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.317632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.317632 (E_RNA) where: Base-Base interactions energy: -261.843 where: short stacking energy: -113.624 Base-Backbone interact. energy: -0.323 local terms energy: -114.151711 where: bonds (distance) C4'-P energy: -16.992 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -30.761 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: 1 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -372.590164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.590164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.590164 (E_RNA) where: Base-Base interactions energy: -250.057 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.151 local terms energy: -122.382347 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -21.720 flat angles C4'-P-C4' energy: -24.781 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -361.294080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.294080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.294080 (E_RNA) where: Base-Base interactions energy: -247.534 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.724 local terms energy: -113.035626 where: bonds (distance) C4'-P energy: -23.572 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -10.771 tors. eta vs tors. theta energy: -34.264 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: 120 Temperature: 1.150000 Total energy: -321.335692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.335692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.335692 (E_RNA) where: Base-Base interactions energy: -218.814 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.218 local terms energy: -102.303973 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -21.653 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -211.921525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.921525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.921525 (E_RNA) where: Base-Base interactions energy: -131.540 where: short stacking energy: -57.301 Base-Backbone interact. energy: -0.336 local terms energy: -80.045774 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -17.307 flat angles C4'-P-C4' energy: -20.023 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -124.400590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.400590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.400590 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -51.408 Base-Backbone interact. energy: -0.074 local terms energy: -70.145452 where: bonds (distance) C4'-P energy: -15.926 bonds (distance) P-C4' energy: -20.156 flat angles C4'-P-C4' energy: -14.477 flat angles P-C4'-P energy: -11.716 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -117.053365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.053365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.053365 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -38.276 Base-Backbone interact. energy: 0.407 local terms energy: -79.184351 where: bonds (distance) C4'-P energy: -20.040 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -17.455 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -5.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -124.034118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.034118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.034118 (E_RNA) where: Base-Base interactions energy: -42.329 where: short stacking energy: -42.216 Base-Backbone interact. energy: -0.020 local terms energy: -81.684782 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -382.472687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.472687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.472687 (E_RNA) where: Base-Base interactions energy: -259.623 where: short stacking energy: -114.986 Base-Backbone interact. energy: -0.291 local terms energy: -122.558822 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -34.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -381.940467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.940467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.940467 (E_RNA) where: Base-Base interactions energy: -262.911 where: short stacking energy: -116.823 Base-Backbone interact. energy: -0.299 local terms energy: -118.730599 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -379.825719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.825719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.825719 (E_RNA) where: Base-Base interactions energy: -260.306 where: short stacking energy: -109.390 Base-Backbone interact. energy: -0.030 local terms energy: -119.490191 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -34.455 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: 1 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -374.165539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.165539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.165539 (E_RNA) where: Base-Base interactions energy: -253.564 where: short stacking energy: -111.249 Base-Backbone interact. energy: -0.006 local terms energy: -120.596255 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -17.218 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: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -365.238438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.238438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.238438 (E_RNA) where: Base-Base interactions energy: -248.334 where: short stacking energy: -104.601 Base-Backbone interact. energy: -0.452 local terms energy: -116.453020 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -20.370 flat angles C4'-P-C4' energy: -22.748 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -32.845 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: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -337.022691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.022691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.022691 (E_RNA) where: Base-Base interactions energy: -214.414 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.122 local terms energy: -122.487075 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -30.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -186.783746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.783746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.783746 (E_RNA) where: Base-Base interactions energy: -113.444 where: short stacking energy: -57.661 Base-Backbone interact. energy: -0.262 local terms energy: -73.078308 where: bonds (distance) C4'-P energy: -16.406 bonds (distance) P-C4' energy: -15.441 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -9.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -120.630806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.630806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.630806 (E_RNA) where: Base-Base interactions energy: -51.736 where: short stacking energy: -50.880 Base-Backbone interact. energy: -0.144 local terms energy: -68.751078 where: bonds (distance) C4'-P energy: -19.904 bonds (distance) P-C4' energy: -14.079 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -10.454 tors. eta vs tors. theta energy: -9.054 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: 9, replica: 6 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -109.689298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.689298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.689298 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -32.805 Base-Backbone interact. energy: -0.152 local terms energy: -73.865646 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -0.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -119.668045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.668045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.668045 (E_RNA) where: Base-Base interactions energy: -50.672 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.739 local terms energy: -68.256959 where: bonds (distance) C4'-P energy: -14.751 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -21.794 flat angles P-C4'-P energy: -8.651 tors. eta vs tors. theta energy: 1.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -387.000175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000175 (E_RNA) where: Base-Base interactions energy: -259.460 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.165 local terms energy: -127.374444 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -37.212 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: 2, replica: 4 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -386.132080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.132080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.132080 (E_RNA) where: Base-Base interactions energy: -271.612 where: short stacking energy: -124.304 Base-Backbone interact. energy: -0.013 local terms energy: -114.507168 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -26.963 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -371.769357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769357 (E_RNA) where: Base-Base interactions energy: -250.355 where: short stacking energy: -118.376 Base-Backbone interact. energy: -0.590 local terms energy: -120.825135 where: bonds (distance) C4'-P energy: -15.843 bonds (distance) P-C4' energy: -26.475 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -378.432392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.432392 (E_RNA) where: Base-Base interactions energy: -260.687 where: short stacking energy: -118.236 Base-Backbone interact. energy: 0.085 local terms energy: -117.829876 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.110 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: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -362.259496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.259496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.259496 (E_RNA) where: Base-Base interactions energy: -236.124 where: short stacking energy: -111.613 Base-Backbone interact. energy: -0.032 local terms energy: -126.103993 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -33.361 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: 122 Temperature: 1.150000 Total energy: -330.784141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.784141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.784141 (E_RNA) where: Base-Base interactions energy: -227.116 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.214 local terms energy: -103.453258 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -22.218 flat angles C4'-P-C4' energy: -19.537 flat angles P-C4'-P energy: -13.233 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -219.993130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.993130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.993130 (E_RNA) where: Base-Base interactions energy: -129.990 where: short stacking energy: -43.632 Base-Backbone interact. energy: -0.698 local terms energy: -89.304962 where: bonds (distance) C4'-P energy: -17.388 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -10.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -122.123110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.123110 (E_RNA) where: Base-Base interactions energy: -39.112 where: short stacking energy: -39.918 Base-Backbone interact. energy: -0.148 local terms energy: -82.863371 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -18.288 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -8.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -120.871737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.871737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.871737 (E_RNA) where: Base-Base interactions energy: -43.591 where: short stacking energy: -41.905 Base-Backbone interact. energy: -0.189 local terms energy: -77.091420 where: bonds (distance) C4'-P energy: -24.131 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -17.967 flat angles P-C4'-P energy: -4.098 tors. eta vs tors. theta energy: -8.310 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -106.373962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.373962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.373962 (E_RNA) where: Base-Base interactions energy: -39.696 where: short stacking energy: -39.696 Base-Backbone interact. energy: -0.225 local terms energy: -66.453753 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -17.910 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -13.056 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: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -387.417250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.417250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.417250 (E_RNA) where: Base-Base interactions energy: -262.697 where: short stacking energy: -115.950 Base-Backbone interact. energy: -0.239 local terms energy: -124.481252 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -33.608 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: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -379.588193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.588193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.588193 (E_RNA) where: Base-Base interactions energy: -254.140 where: short stacking energy: -109.376 Base-Backbone interact. energy: -0.984 local terms energy: -124.464205 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -19.106 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: 3, replica: 4 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -384.746999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.746999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746999 (E_RNA) where: Base-Base interactions energy: -254.588 where: short stacking energy: -112.987 Base-Backbone interact. energy: -0.138 local terms energy: -130.020816 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -368.843038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.843038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.843038 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -104.986 Base-Backbone interact. energy: -0.656 local terms energy: -118.167405 where: bonds (distance) C4'-P energy: -23.725 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -12.759 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: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -359.880010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.880010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.880010 (E_RNA) where: Base-Base interactions energy: -245.484 where: short stacking energy: -112.282 Base-Backbone interact. energy: 1.048 local terms energy: -115.444409 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -19.883 flat angles P-C4'-P energy: -16.375 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: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -325.039090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.039090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.039090 (E_RNA) where: Base-Base interactions energy: -218.930 where: short stacking energy: -94.805 Base-Backbone interact. energy: -0.912 local terms energy: -105.197583 where: bonds (distance) C4'-P energy: -12.870 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -256.996544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.996544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.996544 (E_RNA) where: Base-Base interactions energy: -170.861 where: short stacking energy: -77.320 Base-Backbone interact. energy: -0.111 local terms energy: -86.023911 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -20.881 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -7.639 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -121.227323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.227323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.227323 (E_RNA) where: Base-Base interactions energy: -45.294 where: short stacking energy: -45.294 Base-Backbone interact. energy: -0.269 local terms energy: -75.664892 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -19.792 flat angles C4'-P-C4' energy: -17.219 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -6.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -123.183164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.183164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.183164 (E_RNA) where: Base-Base interactions energy: -52.165 where: short stacking energy: -45.356 Base-Backbone interact. energy: -0.282 local terms energy: -70.736223 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -15.866 flat angles C4'-P-C4' energy: -16.196 flat angles P-C4'-P energy: -9.966 tors. eta vs tors. theta energy: -4.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -118.100547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.100547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.100547 (E_RNA) where: Base-Base interactions energy: -44.143 where: short stacking energy: -43.056 Base-Backbone interact. energy: 1.398 local terms energy: -75.355533 where: bonds (distance) C4'-P energy: -18.687 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -11.317 flat angles P-C4'-P energy: -14.332 tors. eta vs tors. theta energy: -5.172 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: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -393.812178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.812178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.812178 (E_RNA) where: Base-Base interactions energy: -268.603 where: short stacking energy: -114.503 Base-Backbone interact. energy: -0.015 local terms energy: -125.194676 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -17.193 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: 1 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -380.644836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.644836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.644836 (E_RNA) where: Base-Base interactions energy: -252.666 where: short stacking energy: -108.990 Base-Backbone interact. energy: -0.004 local terms energy: -127.974882 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -27.304 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -36.394 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: 3, replica: 9 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -388.840671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.840671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.840671 (E_RNA) where: Base-Base interactions energy: -263.446 where: short stacking energy: -116.299 Base-Backbone interact. energy: -0.151 local terms energy: -125.242872 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -37.006 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -374.295900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.295900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.295900 (E_RNA) where: Base-Base interactions energy: -251.185 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.060 local terms energy: -123.051363 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -343.083429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.083429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.083429 (E_RNA) where: Base-Base interactions energy: -233.877 where: short stacking energy: -105.614 Base-Backbone interact. energy: 0.713 local terms energy: -109.919059 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -28.383 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -321.973382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.973382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.973382 (E_RNA) where: Base-Base interactions energy: -211.591 where: short stacking energy: -91.847 Base-Backbone interact. energy: -0.336 local terms energy: -110.046455 where: bonds (distance) C4'-P energy: -17.810 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -23.316 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -26.443 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: 7, replica: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -267.798814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.798814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.798814 (E_RNA) where: Base-Base interactions energy: -164.226 where: short stacking energy: -74.621 Base-Backbone interact. energy: -1.149 local terms energy: -102.423406 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -21.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -123.480087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.480087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.480087 (E_RNA) where: Base-Base interactions energy: -48.359 where: short stacking energy: -43.869 Base-Backbone interact. energy: -0.114 local terms energy: -75.007872 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -21.183 flat angles P-C4'-P energy: -4.732 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -118.572770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.572770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.572770 (E_RNA) where: Base-Base interactions energy: -39.899 where: short stacking energy: -33.720 Base-Backbone interact. energy: -0.035 local terms energy: -78.638717 where: bonds (distance) C4'-P energy: -20.251 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -12.136 tors. eta vs tors. theta energy: -6.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -110.842956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.842956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.842956 (E_RNA) where: Base-Base interactions energy: -47.315 where: short stacking energy: -31.255 Base-Backbone interact. energy: 0.171 local terms energy: -63.699335 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -18.558 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -400.276392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.276392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.276392 (E_RNA) where: Base-Base interactions energy: -268.200 where: short stacking energy: -121.269 Base-Backbone interact. energy: -0.002 local terms energy: -132.074554 where: bonds (distance) C4'-P energy: -22.863 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -27.274 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -380.254622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.254622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.254622 (E_RNA) where: Base-Base interactions energy: -258.014 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.056 local terms energy: -122.185236 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -387.847195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.847195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.847195 (E_RNA) where: Base-Base interactions energy: -260.073 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.577 local terms energy: -127.196846 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -33.101 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: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -381.221227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221227 (E_RNA) where: Base-Base interactions energy: -253.848 where: short stacking energy: -115.593 Base-Backbone interact. energy: -0.087 local terms energy: -127.286085 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -22.007 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -348.442383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442383 (E_RNA) where: Base-Base interactions energy: -236.443 where: short stacking energy: -94.860 Base-Backbone interact. energy: -0.100 local terms energy: -111.898974 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -24.506 flat angles P-C4'-P energy: -13.727 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -308.208541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.208541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.208541 (E_RNA) where: Base-Base interactions energy: -207.853 where: short stacking energy: -88.210 Base-Backbone interact. energy: -0.172 local terms energy: -100.183409 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -24.176 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: 125 Temperature: 1.200000 Total energy: -280.867455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.867455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.867455 (E_RNA) where: Base-Base interactions energy: -169.357 where: short stacking energy: -81.013 Base-Backbone interact. energy: -1.170 local terms energy: -110.339977 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -16.801 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: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -115.688818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.688818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.688818 (E_RNA) where: Base-Base interactions energy: -43.986 where: short stacking energy: -30.859 Base-Backbone interact. energy: -0.105 local terms energy: -71.597473 where: bonds (distance) C4'-P energy: -15.743 bonds (distance) P-C4' energy: -25.012 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -118.771145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.771145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.771145 (E_RNA) where: Base-Base interactions energy: -49.468 where: short stacking energy: -49.449 Base-Backbone interact. energy: -0.343 local terms energy: -68.959877 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -17.865 flat angles P-C4'-P energy: -7.832 tors. eta vs tors. theta energy: -3.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -106.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.404728 (E_RNA) where: Base-Base interactions energy: -37.680 where: short stacking energy: -30.498 Base-Backbone interact. energy: 0.656 local terms energy: -69.381563 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -7.500 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: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -386.992135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.992135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.992135 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.401 local terms energy: -120.725353 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -25.209 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -36.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -394.057378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.057378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.057378 (E_RNA) where: Base-Base interactions energy: -264.534 where: short stacking energy: -115.960 Base-Backbone interact. energy: -0.072 local terms energy: -129.450841 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -391.702488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702488 (E_RNA) where: Base-Base interactions energy: -266.432 where: short stacking energy: -122.073 Base-Backbone interact. energy: -0.281 local terms energy: -124.988966 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -370.609137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.609137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.609137 (E_RNA) where: Base-Base interactions energy: -254.456 where: short stacking energy: -110.809 Base-Backbone interact. energy: -0.092 local terms energy: -116.061016 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -353.669004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.669004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.669004 (E_RNA) where: Base-Base interactions energy: -239.272 where: short stacking energy: -93.231 Base-Backbone interact. energy: -0.117 local terms energy: -114.279928 where: bonds (distance) C4'-P energy: -15.114 bonds (distance) P-C4' energy: -22.075 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -31.881 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -305.572042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.572042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.572042 (E_RNA) where: Base-Base interactions energy: -220.562 where: short stacking energy: -89.519 Base-Backbone interact. energy: -0.353 local terms energy: -84.656997 where: bonds (distance) C4'-P energy: -10.787 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -18.083 flat angles P-C4'-P energy: -9.927 tors. eta vs tors. theta energy: -20.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -268.750848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.750848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.750848 (E_RNA) where: Base-Base interactions energy: -171.201 where: short stacking energy: -74.798 Base-Backbone interact. energy: -0.984 local terms energy: -96.565165 where: bonds (distance) C4'-P energy: -23.708 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -11.124 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: 8, replica: 6 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -128.537337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.537337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.537337 (E_RNA) where: Base-Base interactions energy: -49.792 where: short stacking energy: -43.587 Base-Backbone interact. energy: -0.157 local terms energy: -78.588155 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -21.166 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -7.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -112.206126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.206126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.206126 (E_RNA) where: Base-Base interactions energy: -46.568 where: short stacking energy: -42.762 Base-Backbone interact. energy: 0.433 local terms energy: -66.070824 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -19.693 flat angles C4'-P-C4' energy: -13.467 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -106.181858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.181858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.181858 (E_RNA) where: Base-Base interactions energy: -47.787 where: short stacking energy: -17.380 Base-Backbone interact. energy: -0.013 local terms energy: -58.381191 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -14.403 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: 14.065 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: 127 Temperature: 0.900000 Total energy: -393.303251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.303251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.303251 (E_RNA) where: Base-Base interactions energy: -269.939 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.013 local terms energy: -123.351222 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -17.899 flat angles C4'-P-C4' energy: -25.593 flat angles P-C4'-P energy: -19.824 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: 9 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -383.673883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.673883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673883 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -115.039 Base-Backbone interact. energy: -1.756 local terms energy: -123.124260 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -373.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.145222 (E_RNA) where: Base-Base interactions energy: -250.331 where: short stacking energy: -108.862 Base-Backbone interact. energy: -0.129 local terms energy: -122.685098 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -21.636 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -15.001 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: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -368.500082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.500082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.500082 (E_RNA) where: Base-Base interactions energy: -250.475 where: short stacking energy: -107.331 Base-Backbone interact. energy: -0.169 local terms energy: -117.856878 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -22.507 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -34.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -355.732399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.732399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.732399 (E_RNA) where: Base-Base interactions energy: -248.051 where: short stacking energy: -113.598 Base-Backbone interact. energy: -0.529 local terms energy: -107.152650 where: bonds (distance) C4'-P energy: -17.071 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.315 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -326.512076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.512076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.512076 (E_RNA) where: Base-Base interactions energy: -218.963 where: short stacking energy: -79.728 Base-Backbone interact. energy: -0.209 local terms energy: -107.340180 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -21.720 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -266.689996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.689996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.689996 (E_RNA) where: Base-Base interactions energy: -186.081 where: short stacking energy: -73.962 Base-Backbone interact. energy: 1.152 local terms energy: -81.761549 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -3.574 tors. eta vs tors. theta energy: -18.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -123.797503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.797503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.797503 (E_RNA) where: Base-Base interactions energy: -55.203 where: short stacking energy: -53.031 Base-Backbone interact. energy: 0.150 local terms energy: -68.743881 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -20.699 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -2.707 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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -108.712631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.712631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.712631 (E_RNA) where: Base-Base interactions energy: -42.864 where: short stacking energy: -38.554 Base-Backbone interact. energy: -0.263 local terms energy: -65.585490 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -21.651 flat angles P-C4'-P energy: -5.612 tors. eta vs tors. theta energy: -0.404 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: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -108.659926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659926 (E_RNA) where: Base-Base interactions energy: -52.999 where: short stacking energy: -22.010 Base-Backbone interact. energy: -0.679 local terms energy: -54.981857 where: bonds (distance) C4'-P energy: -17.321 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -14.323 flat angles P-C4'-P energy: -10.499 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: 9 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -396.866216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.866216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.866216 (E_RNA) where: Base-Base interactions energy: -264.935 where: short stacking energy: -112.251 Base-Backbone interact. energy: -0.295 local terms energy: -131.636431 where: bonds (distance) C4'-P energy: -21.263 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -27.543 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -383.729196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.729196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.729196 (E_RNA) where: Base-Base interactions energy: -261.125 where: short stacking energy: -105.300 Base-Backbone interact. energy: -0.288 local terms energy: -122.315765 where: bonds (distance) C4'-P energy: -22.751 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -25.590 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -371.944438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.944438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.944438 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -114.684 Base-Backbone interact. energy: -0.163 local terms energy: -119.127672 where: bonds (distance) C4'-P energy: -14.596 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -20.656 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -376.160978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.160978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160978 (E_RNA) where: Base-Base interactions energy: -249.967 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.007 local terms energy: -126.187045 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -22.473 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -20.082 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -357.645846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.645846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.645846 (E_RNA) where: Base-Base interactions energy: -243.318 where: short stacking energy: -105.416 Base-Backbone interact. energy: -0.018 local terms energy: -114.309568 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -30.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -316.989226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.989226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.989226 (E_RNA) where: Base-Base interactions energy: -223.798 where: short stacking energy: -101.590 Base-Backbone interact. energy: 0.975 local terms energy: -94.166355 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -9.571 tors. eta vs tors. theta energy: -27.195 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: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -297.552754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.552754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.552754 (E_RNA) where: Base-Base interactions energy: -207.619 where: short stacking energy: -81.758 Base-Backbone interact. energy: -1.257 local terms energy: -88.677419 where: bonds (distance) C4'-P energy: -11.335 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -18.905 flat angles P-C4'-P energy: -11.208 tors. eta vs tors. theta energy: -23.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -165.403060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.403060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.403060 (E_RNA) where: Base-Base interactions energy: -78.106 where: short stacking energy: -33.874 Base-Backbone interact. energy: 0.089 local terms energy: -87.386013 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.497 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -4.993 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: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -154.124876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.124876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.124876 (E_RNA) where: Base-Base interactions energy: -83.849 where: short stacking energy: -45.440 Base-Backbone interact. energy: -0.518 local terms energy: -69.757341 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -9.896 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -114.122484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.122484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.122484 (E_RNA) where: Base-Base interactions energy: -38.046 where: short stacking energy: -38.046 Base-Backbone interact. energy: -0.329 local terms energy: -75.747191 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -15.449 flat angles C4'-P-C4' energy: -19.325 flat angles P-C4'-P energy: -11.543 tors. eta vs tors. theta energy: -6.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -393.223737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.223737 (E_RNA) where: Base-Base interactions energy: -258.996 where: short stacking energy: -120.037 Base-Backbone interact. energy: -1.467 local terms energy: -132.760973 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -22.356 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -37.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -384.969287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.969287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.969287 (E_RNA) where: Base-Base interactions energy: -263.324 where: short stacking energy: -111.073 Base-Backbone interact. energy: 0.657 local terms energy: -122.302788 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -35.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -376.248223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.248223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.248223 (E_RNA) where: Base-Base interactions energy: -251.424 where: short stacking energy: -118.137 Base-Backbone interact. energy: -1.059 local terms energy: -123.764637 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -13.985 tors. eta vs tors. theta energy: -38.640 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: 129 Temperature: 1.050000 Total energy: -370.959927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.959927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.959927 (E_RNA) where: Base-Base interactions energy: -246.360 where: short stacking energy: -107.072 Base-Backbone interact. energy: -0.022 local terms energy: -124.577067 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -26.729 flat angles P-C4'-P energy: -17.317 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: 5, replica: 7 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -358.806269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.806269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.806269 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -107.618 Base-Backbone interact. energy: -0.014 local terms energy: -113.509520 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -18.277 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -31.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -319.576475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.576475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.576475 (E_RNA) where: Base-Base interactions energy: -224.301 where: short stacking energy: -86.934 Base-Backbone interact. energy: 2.666 local terms energy: -97.941231 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -26.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -279.063797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.063797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.063797 (E_RNA) where: Base-Base interactions energy: -181.622 where: short stacking energy: -73.417 Base-Backbone interact. energy: -1.456 local terms energy: -95.985890 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -188.245408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.245408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.245408 (E_RNA) where: Base-Base interactions energy: -103.808 where: short stacking energy: -59.797 Base-Backbone interact. energy: 1.229 local terms energy: -85.666767 where: bonds (distance) C4'-P energy: -10.611 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -176.777098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.777098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.777098 (E_RNA) where: Base-Base interactions energy: -99.116 where: short stacking energy: -46.190 Base-Backbone interact. energy: -0.480 local terms energy: -77.181009 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -15.287 flat angles C4'-P-C4' energy: -19.125 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -133.454276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.454276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.454276 (E_RNA) where: Base-Base interactions energy: -52.247 where: short stacking energy: -36.933 Base-Backbone interact. energy: -0.899 local terms energy: -80.308914 where: bonds (distance) C4'-P energy: -19.713 bonds (distance) P-C4' energy: -13.831 flat angles C4'-P-C4' energy: -26.393 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -8.494 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: 9 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -390.716693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.716693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.716693 (E_RNA) where: Base-Base interactions energy: -256.955 where: short stacking energy: -112.663 Base-Backbone interact. energy: -0.000 local terms energy: -133.760975 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -388.562425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.562425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.562425 (E_RNA) where: Base-Base interactions energy: -259.529 where: short stacking energy: -120.314 Base-Backbone interact. energy: -0.702 local terms energy: -128.331721 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -18.984 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -372.830240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.830240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.830240 (E_RNA) where: Base-Base interactions energy: -254.681 where: short stacking energy: -114.838 Base-Backbone interact. energy: -0.581 local terms energy: -117.568988 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.384 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: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -375.742931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.742931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.742931 (E_RNA) where: Base-Base interactions energy: -258.954 where: short stacking energy: -113.337 Base-Backbone interact. energy: -0.388 local terms energy: -116.401356 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -17.766 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.848 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: 5, replica: 5 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -333.697661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.697661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.697661 (E_RNA) where: Base-Base interactions energy: -224.118 where: short stacking energy: -98.311 Base-Backbone interact. energy: -0.212 local terms energy: -109.367582 where: bonds (distance) C4'-P energy: -15.292 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -30.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -345.245561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.245561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.245561 (E_RNA) where: Base-Base interactions energy: -235.160 where: short stacking energy: -102.218 Base-Backbone interact. energy: -0.189 local terms energy: -109.896419 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -10.546 tors. eta vs tors. theta energy: -32.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -294.310215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.310215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.310215 (E_RNA) where: Base-Base interactions energy: -196.228 where: short stacking energy: -83.350 Base-Backbone interact. energy: -0.100 local terms energy: -97.982402 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -17.994 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -12.818 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: 8, replica: 2 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -135.137318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.137318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.137318 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -30.774 Base-Backbone interact. energy: 0.040 local terms energy: -82.564991 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -23.389 flat angles P-C4'-P energy: -9.492 tors. eta vs tors. theta energy: -2.550 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -115.141125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.141125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.141125 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -39.057 Base-Backbone interact. energy: -1.045 local terms energy: -69.284791 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -6.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -107.481938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.481938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.481938 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -34.313 Base-Backbone interact. energy: -0.534 local terms energy: -54.319304 where: bonds (distance) C4'-P energy: -13.799 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -10.547 flat angles P-C4'-P energy: -9.051 tors. eta vs tors. theta energy: 3.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -398.790743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.790743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.790743 (E_RNA) where: Base-Base interactions energy: -267.608 where: short stacking energy: -125.164 Base-Backbone interact. energy: -0.282 local terms energy: -130.900264 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -20.317 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: 4 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -385.978574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.978574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.978574 (E_RNA) where: Base-Base interactions energy: -264.238 where: short stacking energy: -121.242 Base-Backbone interact. energy: -0.003 local terms energy: -121.737747 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -34.676 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: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -368.813776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.813776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.813776 (E_RNA) where: Base-Base interactions energy: -254.607 where: short stacking energy: -104.122 Base-Backbone interact. energy: -0.230 local terms energy: -113.976823 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -32.446 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: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -384.434365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.434365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.434365 (E_RNA) where: Base-Base interactions energy: -268.825 where: short stacking energy: -116.142 Base-Backbone interact. energy: -0.035 local terms energy: -115.574450 where: bonds (distance) C4'-P energy: -18.172 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -14.013 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -322.004782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.004782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.004782 (E_RNA) where: Base-Base interactions energy: -219.519 where: short stacking energy: -104.643 Base-Backbone interact. energy: -0.527 local terms energy: -101.959303 where: bonds (distance) C4'-P energy: -20.670 bonds (distance) P-C4' energy: -15.971 flat angles C4'-P-C4' energy: -22.824 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -345.862429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.862429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.862429 (E_RNA) where: Base-Base interactions energy: -236.687 where: short stacking energy: -98.371 Base-Backbone interact. energy: -0.076 local terms energy: -109.099360 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -31.111 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: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -304.439213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.439213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.439213 (E_RNA) where: Base-Base interactions energy: -209.744 where: short stacking energy: -86.763 Base-Backbone interact. energy: -0.414 local terms energy: -94.281219 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -15.549 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -24.972 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: 6 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -122.051358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.051358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.051358 (E_RNA) where: Base-Base interactions energy: -41.847 where: short stacking energy: -38.077 Base-Backbone interact. energy: 0.538 local terms energy: -80.742266 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.032 flat angles P-C4'-P energy: -9.748 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: 9, replica: 2 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -126.654583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.654583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.654583 (E_RNA) where: Base-Base interactions energy: -57.242 where: short stacking energy: -35.492 Base-Backbone interact. energy: -1.056 local terms energy: -68.356659 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -13.165 flat angles C4'-P-C4' energy: -18.347 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -1.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -102.350432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.350432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.350432 (E_RNA) where: Base-Base interactions energy: -27.576 where: short stacking energy: -20.672 Base-Backbone interact. energy: -0.431 local terms energy: -74.343169 where: bonds (distance) C4'-P energy: -19.369 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -14.495 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -0.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -393.185455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.185455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.185455 (E_RNA) where: Base-Base interactions energy: -270.958 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.001 local terms energy: -122.226067 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -19.954 flat angles C4'-P-C4' energy: -27.214 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -382.187236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.187236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.187236 (E_RNA) where: Base-Base interactions energy: -249.902 where: short stacking energy: -114.522 Base-Backbone interact. energy: -0.156 local terms energy: -132.128387 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -28.147 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -371.113458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.113458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.113458 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -116.072 Base-Backbone interact. energy: -0.302 local terms energy: -111.339555 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -35.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -373.698243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.698243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.698243 (E_RNA) where: Base-Base interactions energy: -254.799 where: short stacking energy: -116.592 Base-Backbone interact. energy: -0.090 local terms energy: -118.808834 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -16.584 tors. eta vs tors. theta energy: -36.544 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: 132 Temperature: 1.100000 Total energy: -366.807498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.807498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.807498 (E_RNA) where: Base-Base interactions energy: -242.841 where: short stacking energy: -115.920 Base-Backbone interact. energy: -0.618 local terms energy: -123.347692 where: bonds (distance) C4'-P energy: -19.918 bonds (distance) P-C4' energy: -17.908 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -38.034 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: 132 Temperature: 1.150000 Total energy: -300.276243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.276243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.276243 (E_RNA) where: Base-Base interactions energy: -200.571 where: short stacking energy: -91.525 Base-Backbone interact. energy: -0.117 local terms energy: -99.587716 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -14.389 tors. eta vs tors. theta energy: -23.802 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -328.049613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.049613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.049613 (E_RNA) where: Base-Base interactions energy: -225.250 where: short stacking energy: -104.104 Base-Backbone interact. energy: -0.900 local terms energy: -101.899782 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -10.808 flat angles C4'-P-C4' energy: -21.718 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -30.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -112.972513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.972513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.972513 (E_RNA) where: Base-Base interactions energy: -41.713 where: short stacking energy: -37.579 Base-Backbone interact. energy: 0.085 local terms energy: -71.343911 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -14.302 tors. eta vs tors. theta energy: -0.134 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: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -127.031541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.031541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.031541 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -40.637 Base-Backbone interact. energy: 0.425 local terms energy: -66.620926 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -22.329 flat angles C4'-P-C4' energy: -14.208 flat angles P-C4'-P energy: -7.378 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: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -116.509216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.509216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.509216 (E_RNA) where: Base-Base interactions energy: -48.005 where: short stacking energy: -29.435 Base-Backbone interact. energy: -0.416 local terms energy: -68.088389 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -10.832 flat angles P-C4'-P energy: -12.220 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: 4 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -392.029529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.029529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.029529 (E_RNA) where: Base-Base interactions energy: -265.738 where: short stacking energy: -119.690 Base-Backbone interact. energy: -0.059 local terms energy: -126.233147 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -23.571 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -36.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -388.075520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.075520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.075520 (E_RNA) where: Base-Base interactions energy: -266.225 where: short stacking energy: -120.165 Base-Backbone interact. energy: -1.072 local terms energy: -120.778588 where: bonds (distance) C4'-P energy: -17.843 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -379.624005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.624005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.624005 (E_RNA) where: Base-Base interactions energy: -255.156 where: short stacking energy: -114.358 Base-Backbone interact. energy: -0.007 local terms energy: -124.461217 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -28.009 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -361.317131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.317131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317131 (E_RNA) where: Base-Base interactions energy: -240.147 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.039 local terms energy: -121.131533 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -379.909797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.909797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.909797 (E_RNA) where: Base-Base interactions energy: -253.093 where: short stacking energy: -121.199 Base-Backbone interact. energy: -0.001 local terms energy: -126.816734 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -16.867 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -37.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -317.305440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.305440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.305440 (E_RNA) where: Base-Base interactions energy: -210.381 where: short stacking energy: -89.271 Base-Backbone interact. energy: -2.627 local terms energy: -104.297246 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -19.926 flat angles P-C4'-P energy: -10.368 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -320.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.561051 (E_RNA) where: Base-Base interactions energy: -216.884 where: short stacking energy: -83.055 Base-Backbone interact. energy: -1.050 local terms energy: -102.627104 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.070 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: -27.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -138.789904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.789904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.789904 (E_RNA) where: Base-Base interactions energy: -61.400 where: short stacking energy: -43.088 Base-Backbone interact. energy: 0.761 local terms energy: -78.150466 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -17.553 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -6.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -128.180114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.180114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.180114 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -44.795 Base-Backbone interact. energy: 0.409 local terms energy: -80.244407 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -13.393 tors. eta vs tors. theta energy: -5.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -105.608785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.608785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.608785 (E_RNA) where: Base-Base interactions energy: -45.145 where: short stacking energy: -38.847 Base-Backbone interact. energy: 0.339 local terms energy: -60.802346 where: bonds (distance) C4'-P energy: -14.515 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -2.686 tors. eta vs tors. theta energy: -2.474 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: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -391.009143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.009143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.009143 (E_RNA) where: Base-Base interactions energy: -262.471 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.015 local terms energy: -128.522647 where: bonds (distance) C4'-P energy: -24.078 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -395.512691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.512691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.512691 (E_RNA) where: Base-Base interactions energy: -267.509 where: short stacking energy: -124.207 Base-Backbone interact. energy: -0.067 local terms energy: -127.937114 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -19.576 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: 3, replica: 9 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -371.050179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.050179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.050179 (E_RNA) where: Base-Base interactions energy: -254.165 where: short stacking energy: -108.759 Base-Backbone interact. energy: -0.282 local terms energy: -116.603003 where: bonds (distance) C4'-P energy: -18.065 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -24.620 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -31.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -371.397550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.397550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.397550 (E_RNA) where: Base-Base interactions energy: -253.136 where: short stacking energy: -112.278 Base-Backbone interact. energy: -0.212 local terms energy: -118.049668 where: bonds (distance) C4'-P energy: -18.091 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -18.515 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: 5, replica: 1 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -351.653833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.653833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.653833 (E_RNA) where: Base-Base interactions energy: -244.384 where: short stacking energy: -105.483 Base-Backbone interact. energy: 1.131 local terms energy: -108.401400 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -17.313 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -315.835093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.835093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.835093 (E_RNA) where: Base-Base interactions energy: -212.843 where: short stacking energy: -83.694 Base-Backbone interact. energy: -0.902 local terms energy: -102.090720 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -24.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -306.499520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.499520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.499520 (E_RNA) where: Base-Base interactions energy: -206.458 where: short stacking energy: -82.988 Base-Backbone interact. energy: 0.129 local terms energy: -100.170759 where: bonds (distance) C4'-P energy: -23.705 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -14.205 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -24.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -107.616019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.616019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.616019 (E_RNA) where: Base-Base interactions energy: -45.710 where: short stacking energy: -40.768 Base-Backbone interact. energy: 0.233 local terms energy: -62.138713 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -17.790 flat angles C4'-P-C4' energy: -13.353 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -0.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -111.611892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.611892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.611892 (E_RNA) where: Base-Base interactions energy: -41.276 where: short stacking energy: -38.170 Base-Backbone interact. energy: -0.532 local terms energy: -69.803828 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -2.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -107.447056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.447056 (E_RNA) where: Base-Base interactions energy: -44.165 where: short stacking energy: -24.959 Base-Backbone interact. energy: -0.484 local terms energy: -62.798437 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -11.084 flat angles P-C4'-P energy: -5.748 tors. eta vs tors. theta energy: -3.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -392.162825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.162825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.162825 (E_RNA) where: Base-Base interactions energy: -260.207 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.716 local terms energy: -131.239660 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -384.520126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.520126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.520126 (E_RNA) where: Base-Base interactions energy: -262.396 where: short stacking energy: -120.184 Base-Backbone interact. energy: -0.017 local terms energy: -122.106952 where: bonds (distance) C4'-P energy: -20.124 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.390 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: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -374.921351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.921351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921351 (E_RNA) where: Base-Base interactions energy: -254.593 where: short stacking energy: -116.991 Base-Backbone interact. energy: -0.003 local terms energy: -120.324932 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -37.674 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: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -363.514917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.514917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.514917 (E_RNA) where: Base-Base interactions energy: -247.197 where: short stacking energy: -104.697 Base-Backbone interact. energy: 0.204 local terms energy: -116.522247 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -19.581 flat angles C4'-P-C4' energy: -24.503 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -371.675863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.675863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.675863 (E_RNA) where: Base-Base interactions energy: -249.784 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.001 local terms energy: -121.890491 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.903 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: 135 Temperature: 1.150000 Total energy: -313.846165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846165 (E_RNA) where: Base-Base interactions energy: -222.616 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.616 local terms energy: -90.614890 where: bonds (distance) C4'-P energy: -15.321 bonds (distance) P-C4' energy: -16.166 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -316.361686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.361686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.361686 (E_RNA) where: Base-Base interactions energy: -218.143 where: short stacking energy: -91.601 Base-Backbone interact. energy: 0.293 local terms energy: -98.512179 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -17.956 flat angles C4'-P-C4' energy: -20.151 flat angles P-C4'-P energy: -17.520 tors. eta vs tors. theta energy: -27.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -133.076415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.076415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.076415 (E_RNA) where: Base-Base interactions energy: -55.922 where: short stacking energy: -36.854 Base-Backbone interact. energy: -0.715 local terms energy: -76.439169 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -18.235 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -12.526 tors. eta vs tors. theta energy: -8.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -114.354123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.354123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.354123 (E_RNA) where: Base-Base interactions energy: -52.684 where: short stacking energy: -49.542 Base-Backbone interact. energy: -0.190 local terms energy: -61.479836 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -12.836 flat angles C4'-P-C4' energy: -18.561 flat angles P-C4'-P energy: -7.342 tors. eta vs tors. theta energy: -3.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -108.145099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.145099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.145099 (E_RNA) where: Base-Base interactions energy: -39.922 where: short stacking energy: -37.271 Base-Backbone interact. energy: 0.149 local terms energy: -68.371401 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -15.059 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: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -387.997876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.997876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.997876 (E_RNA) where: Base-Base interactions energy: -261.755 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.787 local terms energy: -125.455511 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -26.952 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -18.016 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: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -373.384179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.384179 (E_RNA) where: Base-Base interactions energy: -246.210 where: short stacking energy: -116.032 Base-Backbone interact. energy: -0.153 local terms energy: -127.020945 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -24.781 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -34.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -370.748831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.748831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.748831 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.244 local terms energy: -114.694369 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -11.256 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: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -366.436328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.436328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.436328 (E_RNA) where: Base-Base interactions energy: -249.543 where: short stacking energy: -109.513 Base-Backbone interact. energy: -0.163 local terms energy: -116.730338 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -16.601 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -34.626 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: 5, replica: 7 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -349.248379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.248379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.248379 (E_RNA) where: Base-Base interactions energy: -236.942 where: short stacking energy: -105.800 Base-Backbone interact. energy: -0.077 local terms energy: -112.228657 where: bonds (distance) C4'-P energy: -12.418 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -23.021 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -37.931 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: 136 Temperature: 1.150000 Total energy: -319.342619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.342619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.342619 (E_RNA) where: Base-Base interactions energy: -216.957 where: short stacking energy: -87.283 Base-Backbone interact. energy: 0.055 local terms energy: -102.439892 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -25.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -303.142907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.142907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.142907 (E_RNA) where: Base-Base interactions energy: -201.868 where: short stacking energy: -79.504 Base-Backbone interact. energy: -0.032 local terms energy: -101.243836 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -19.317 flat angles C4'-P-C4' energy: -20.405 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: -26.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -124.308811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.308811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.308811 (E_RNA) where: Base-Base interactions energy: -53.006 where: short stacking energy: -45.241 Base-Backbone interact. energy: 0.067 local terms energy: -71.369702 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -19.613 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -7.218 tors. eta vs tors. theta energy: -2.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -123.625322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.625322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.625322 (E_RNA) where: Base-Base interactions energy: -52.086 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.414 local terms energy: -71.124751 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -13.553 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -105.204441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.204441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.204441 (E_RNA) where: Base-Base interactions energy: -33.622 where: short stacking energy: -33.580 Base-Backbone interact. energy: 1.600 local terms energy: -73.182337 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -11.831 tors. eta vs tors. theta energy: 0.297 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: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -394.894574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.894574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.894574 (E_RNA) where: Base-Base interactions energy: -271.648 where: short stacking energy: -123.537 Base-Backbone interact. energy: -0.240 local terms energy: -123.006372 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -18.715 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.015139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.015139 (E_RNA) where: Base-Base interactions energy: -268.490 where: short stacking energy: -124.957 Base-Backbone interact. energy: -0.127 local terms energy: -118.397420 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -387.049319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.049319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.049319 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -116.649 Base-Backbone interact. energy: -0.011 local terms energy: -129.802750 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -369.446742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.446742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.446742 (E_RNA) where: Base-Base interactions energy: -251.316 where: short stacking energy: -103.144 Base-Backbone interact. energy: -1.149 local terms energy: -116.981799 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -25.192 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -31.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -359.823649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.823649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.823649 (E_RNA) where: Base-Base interactions energy: -242.460 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.031 local terms energy: -117.332519 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -21.478 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -27.887 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: 6, replica: 3 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -325.960212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.960212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.960212 (E_RNA) where: Base-Base interactions energy: -215.841 where: short stacking energy: -86.830 Base-Backbone interact. energy: -0.599 local terms energy: -109.520413 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -27.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -308.197588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.197588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.197588 (E_RNA) where: Base-Base interactions energy: -207.622 where: short stacking energy: -81.495 Base-Backbone interact. energy: -0.692 local terms energy: -99.883237 where: bonds (distance) C4'-P energy: -15.259 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -25.267 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: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -124.021027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.021027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.021027 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -36.264 Base-Backbone interact. energy: 0.273 local terms energy: -81.257527 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -20.928 flat angles P-C4'-P energy: -10.093 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -117.256830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.256830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.256830 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -39.834 Base-Backbone interact. energy: -0.092 local terms energy: -63.075327 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -17.613 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -4.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -107.003466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.003466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.003466 (E_RNA) where: Base-Base interactions energy: -34.669 where: short stacking energy: -31.682 Base-Backbone interact. energy: 0.376 local terms energy: -72.710206 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -390.482451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.482451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482451 (E_RNA) where: Base-Base interactions energy: -257.725 where: short stacking energy: -115.909 Base-Backbone interact. energy: -0.020 local terms energy: -132.737556 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -389.569262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.569262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.569262 (E_RNA) where: Base-Base interactions energy: -267.352 where: short stacking energy: -119.921 Base-Backbone interact. energy: -0.473 local terms energy: -121.744642 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -376.233306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.233306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.233306 (E_RNA) where: Base-Base interactions energy: -256.695 where: short stacking energy: -111.984 Base-Backbone interact. energy: -0.153 local terms energy: -119.384596 where: bonds (distance) C4'-P energy: -19.324 bonds (distance) P-C4' energy: -25.048 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -12.709 tors. eta vs tors. theta energy: -36.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -353.586295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.586295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.586295 (E_RNA) where: Base-Base interactions energy: -234.244 where: short stacking energy: -105.984 Base-Backbone interact. energy: -0.199 local terms energy: -119.143277 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -32.572 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -332.696149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.696149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.696149 (E_RNA) where: Base-Base interactions energy: -227.312 where: short stacking energy: -94.254 Base-Backbone interact. energy: -0.141 local terms energy: -105.243341 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -14.395 tors. eta vs tors. theta energy: -22.477 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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -371.638874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.638874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.638874 (E_RNA) where: Base-Base interactions energy: -252.170 where: short stacking energy: -114.311 Base-Backbone interact. energy: -0.390 local terms energy: -119.079351 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.386 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: 7, replica: 5 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -316.662960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662960 (E_RNA) where: Base-Base interactions energy: -202.825 where: short stacking energy: -76.142 Base-Backbone interact. energy: -0.104 local terms energy: -113.734383 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -27.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -123.052977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.052977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.052977 (E_RNA) where: Base-Base interactions energy: -48.552 where: short stacking energy: -44.351 Base-Backbone interact. energy: -0.807 local terms energy: -73.694622 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -11.903 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -120.810140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.810140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.810140 (E_RNA) where: Base-Base interactions energy: -40.234 where: short stacking energy: -37.234 Base-Backbone interact. energy: -0.470 local terms energy: -80.106449 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -22.483 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -2.627 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: 6 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -113.229966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.229966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.229966 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -35.737 Base-Backbone interact. energy: -0.854 local terms energy: -72.492432 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -14.749 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: -6.176 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: 1 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -397.307824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.307824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.307824 (E_RNA) where: Base-Base interactions energy: -267.941 where: short stacking energy: -125.062 Base-Backbone interact. energy: -0.009 local terms energy: -129.357291 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -24.806 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -36.994 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: 2, replica: 4 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -397.085814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.085814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.085814 (E_RNA) where: Base-Base interactions energy: -268.063 where: short stacking energy: -125.010 Base-Backbone interact. energy: -0.002 local terms energy: -129.020853 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -375.166330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.166330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.166330 (E_RNA) where: Base-Base interactions energy: -249.371 where: short stacking energy: -117.664 Base-Backbone interact. energy: -0.119 local terms energy: -125.676883 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -37.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -377.832402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.832402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.832402 (E_RNA) where: Base-Base interactions energy: -254.562 where: short stacking energy: -120.044 Base-Backbone interact. energy: -0.572 local terms energy: -122.698351 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -21.878 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: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -319.345080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.345080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.345080 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.064 local terms energy: -102.880045 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -20.842 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: 139 Temperature: 1.150000 Total energy: -323.035928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.035928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.035928 (E_RNA) where: Base-Base interactions energy: -219.654 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.390 local terms energy: -102.991982 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -16.008 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -26.426 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: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -343.714060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.714060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.714060 (E_RNA) where: Base-Base interactions energy: -234.069 where: short stacking energy: -105.399 Base-Backbone interact. energy: 0.746 local terms energy: -110.390680 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -21.750 flat angles P-C4'-P energy: -14.356 tors. eta vs tors. theta energy: -31.183 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: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -113.449427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.449427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.449427 (E_RNA) where: Base-Base interactions energy: -49.430 where: short stacking energy: -20.816 Base-Backbone interact. energy: 2.281 local terms energy: -66.300888 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.391 flat angles P-C4'-P energy: -5.984 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: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -128.288457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.288457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.288457 (E_RNA) where: Base-Base interactions energy: -44.877 where: short stacking energy: -44.877 Base-Backbone interact. energy: -0.060 local terms energy: -83.352168 where: bonds (distance) C4'-P energy: -14.419 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -10.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -112.524069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.524069 (E_RNA) where: Base-Base interactions energy: -44.028 where: short stacking energy: -40.309 Base-Backbone interact. energy: -1.008 local terms energy: -67.488521 where: bonds (distance) C4'-P energy: -14.448 bonds (distance) P-C4' energy: -22.650 flat angles C4'-P-C4' energy: -15.171 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -4.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -386.377447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.377447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.377447 (E_RNA) where: Base-Base interactions energy: -265.329 where: short stacking energy: -117.061 Base-Backbone interact. energy: -0.384 local terms energy: -120.663671 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -23.956 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.435 tors. eta vs tors. theta energy: -35.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -381.795495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.795495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.795495 (E_RNA) where: Base-Base interactions energy: -260.385 where: short stacking energy: -111.799 Base-Backbone interact. energy: -0.731 local terms energy: -120.679524 where: bonds (distance) C4'-P energy: -18.601 bonds (distance) P-C4' energy: -22.271 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -34.677 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -383.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.267728 (E_RNA) where: Base-Base interactions energy: -262.209 where: short stacking energy: -118.328 Base-Backbone interact. energy: -1.802 local terms energy: -119.256340 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -18.845 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: 140 Temperature: 1.050000 Total energy: -385.257856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.257856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.257856 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -118.838 Base-Backbone interact. energy: -0.787 local terms energy: -121.845502 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -17.666 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: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -330.331404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.331404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.331404 (E_RNA) where: Base-Base interactions energy: -218.924 where: short stacking energy: -93.716 Base-Backbone interact. energy: 0.680 local terms energy: -112.087272 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -22.320 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -28.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -310.349189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.349189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.349189 (E_RNA) where: Base-Base interactions energy: -202.482 where: short stacking energy: -88.584 Base-Backbone interact. energy: -0.320 local terms energy: -107.547092 where: bonds (distance) C4'-P energy: -18.405 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -355.266337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.266337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.266337 (E_RNA) where: Base-Base interactions energy: -238.978 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.635 local terms energy: -115.653802 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -23.433 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -31.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -121.274839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.274839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.274839 (E_RNA) where: Base-Base interactions energy: -62.665 where: short stacking energy: -38.627 Base-Backbone interact. energy: -0.454 local terms energy: -58.155749 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -17.527 flat angles C4'-P-C4' energy: -13.224 flat angles P-C4'-P energy: -9.948 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: 9, replica: 8 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -119.762262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.762262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.762262 (E_RNA) where: Base-Base interactions energy: -49.422 where: short stacking energy: -47.707 Base-Backbone interact. energy: -0.108 local terms energy: -70.232124 where: bonds (distance) C4'-P energy: -14.555 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -22.409 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -4.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -102.958816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.958816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.958816 (E_RNA) where: Base-Base interactions energy: -36.910 where: short stacking energy: -34.819 Base-Backbone interact. energy: 0.060 local terms energy: -66.108358 where: bonds (distance) C4'-P energy: -12.796 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -18.616 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -3.235 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: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -390.829480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.829480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.829480 (E_RNA) where: Base-Base interactions energy: -264.700 where: short stacking energy: -111.251 Base-Backbone interact. energy: 0.185 local terms energy: -126.313643 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -27.380 flat angles P-C4'-P energy: -17.402 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: 2, replica: 4 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -375.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.778453 (E_RNA) where: Base-Base interactions energy: -256.861 where: short stacking energy: -114.581 Base-Backbone interact. energy: -0.024 local terms energy: -118.892580 where: bonds (distance) C4'-P energy: -23.604 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -21.350 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -34.721 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -378.214628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.214628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.214628 (E_RNA) where: Base-Base interactions energy: -255.145 where: short stacking energy: -114.842 Base-Backbone interact. energy: -0.315 local terms energy: -122.754578 where: bonds (distance) C4'-P energy: -23.159 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -35.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -342.925348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.925348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.925348 (E_RNA) where: Base-Base interactions energy: -236.761 where: short stacking energy: -94.587 Base-Backbone interact. energy: -0.573 local terms energy: -105.591354 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -10.780 tors. eta vs tors. theta energy: -27.241 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -359.214140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.214140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.214140 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -110.812 Base-Backbone interact. energy: -0.017 local terms energy: -108.217093 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -28.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -349.402152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.402152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.402152 (E_RNA) where: Base-Base interactions energy: -240.785 where: short stacking energy: -107.201 Base-Backbone interact. energy: -0.017 local terms energy: -108.600241 where: bonds (distance) C4'-P energy: -13.524 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -14.937 tors. eta vs tors. theta energy: -33.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -317.224946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.224946 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -89.057 Base-Backbone interact. energy: -0.238 local terms energy: -97.675791 where: bonds (distance) C4'-P energy: -11.557 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -25.898 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -26.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -139.609585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.609585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.609585 (E_RNA) where: Base-Base interactions energy: -57.549 where: short stacking energy: -57.186 Base-Backbone interact. energy: -0.118 local terms energy: -81.942889 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.582 flat angles P-C4'-P energy: -12.707 tors. eta vs tors. theta energy: -4.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -111.697429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.697429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.697429 (E_RNA) where: Base-Base interactions energy: -35.750 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.334 local terms energy: -75.612703 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -18.893 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: 5.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -111.960232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.960232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.960232 (E_RNA) where: Base-Base interactions energy: -49.144 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.222 local terms energy: -62.594405 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -11.233 flat angles P-C4'-P energy: -12.229 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: 1, replica: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -388.932913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.932913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.932913 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -115.210 Base-Backbone interact. energy: -0.808 local terms energy: -124.803881 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.545 flat angles P-C4'-P energy: -14.217 tors. eta vs tors. theta energy: -37.036 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: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -389.823953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.823953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.823953 (E_RNA) where: Base-Base interactions energy: -273.702 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.607 local terms energy: -115.514287 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -14.352 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -371.844885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.844885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.844885 (E_RNA) where: Base-Base interactions energy: -251.068 where: short stacking energy: -117.283 Base-Backbone interact. energy: -0.043 local terms energy: -120.733989 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -36.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -336.666894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.666894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.666894 (E_RNA) where: Base-Base interactions energy: -233.977 where: short stacking energy: -96.756 Base-Backbone interact. energy: -0.020 local terms energy: -102.669747 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -19.048 flat angles C4'-P-C4' energy: -19.796 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -360.788313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.788313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.788313 (E_RNA) where: Base-Base interactions energy: -249.030 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.043 local terms energy: -111.715403 where: bonds (distance) C4'-P energy: -23.010 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -18.907 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -30.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -349.108626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.108626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.108626 (E_RNA) where: Base-Base interactions energy: -231.167 where: short stacking energy: -97.790 Base-Backbone interact. energy: 1.347 local terms energy: -119.288587 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -30.826 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -300.887640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.887640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.887640 (E_RNA) where: Base-Base interactions energy: -199.865 where: short stacking energy: -88.366 Base-Backbone interact. energy: -0.113 local terms energy: -100.910371 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -23.003 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: 8, replica: 8 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -120.408658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.408658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.408658 (E_RNA) where: Base-Base interactions energy: -57.173 where: short stacking energy: -37.052 Base-Backbone interact. energy: -0.045 local terms energy: -63.190656 where: bonds (distance) C4'-P energy: -12.682 bonds (distance) P-C4' energy: -19.843 flat angles C4'-P-C4' energy: -17.423 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: 3.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -115.104015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.104015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.104015 (E_RNA) where: Base-Base interactions energy: -41.471 where: short stacking energy: -38.552 Base-Backbone interact. energy: -0.192 local terms energy: -73.440239 where: bonds (distance) C4'-P energy: -19.377 bonds (distance) P-C4' energy: -21.236 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -15.664 tors. eta vs tors. theta energy: -0.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -114.054844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.054844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.054844 (E_RNA) where: Base-Base interactions energy: -36.014 where: short stacking energy: -35.804 Base-Backbone interact. energy: -0.467 local terms energy: -77.574376 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -15.519 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: 2.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -397.210303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.210303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.210303 (E_RNA) where: Base-Base interactions energy: -270.347 where: short stacking energy: -129.664 Base-Backbone interact. energy: -0.423 local terms energy: -126.440386 where: bonds (distance) C4'-P energy: -23.254 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.189 tors. eta vs tors. theta energy: -36.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -383.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.720868 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.900 local terms energy: -124.171372 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -21.278 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -36.830 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: 4 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -370.757069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.757069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.757069 (E_RNA) where: Base-Base interactions energy: -254.087 where: short stacking energy: -112.967 Base-Backbone interact. energy: -0.548 local terms energy: -116.121325 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -37.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -341.288430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.288430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.288430 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -115.368 Base-Backbone interact. energy: -0.281 local terms energy: -112.829969 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -20.194 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -31.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -323.993915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.993915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.993915 (E_RNA) where: Base-Base interactions energy: -216.647 where: short stacking energy: -90.685 Base-Backbone interact. energy: -0.053 local terms energy: -107.294131 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -29.606 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -358.825608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.825608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.825608 (E_RNA) where: Base-Base interactions energy: -252.266 where: short stacking energy: -107.784 Base-Backbone interact. energy: -0.851 local terms energy: -105.708689 where: bonds (distance) C4'-P energy: -19.897 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -18.942 flat angles P-C4'-P energy: -15.184 tors. eta vs tors. theta energy: -29.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -307.005730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.005730 (E_RNA) where: Base-Base interactions energy: -208.552 where: short stacking energy: -80.964 Base-Backbone interact. energy: 0.550 local terms energy: -99.003388 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -18.025 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -20.990 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: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -120.891625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.891625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.891625 (E_RNA) where: Base-Base interactions energy: -54.657 where: short stacking energy: -28.337 Base-Backbone interact. energy: -0.435 local terms energy: -65.799466 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -15.975 flat angles P-C4'-P energy: -10.287 tors. eta vs tors. theta energy: 5.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -111.396312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.396312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.396312 (E_RNA) where: Base-Base interactions energy: -38.820 where: short stacking energy: -38.820 Base-Backbone interact. energy: -0.222 local terms energy: -72.354682 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.219 tors. eta vs tors. theta energy: -1.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -121.182874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.182874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.182874 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -35.604 Base-Backbone interact. energy: -0.060 local terms energy: -83.733575 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -15.813 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: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -386.483435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.483435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.483435 (E_RNA) where: Base-Base interactions energy: -258.621 where: short stacking energy: -115.493 Base-Backbone interact. energy: -0.486 local terms energy: -127.375709 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -18.631 tors. eta vs tors. theta energy: -34.672 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -375.933539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.933539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.933539 (E_RNA) where: Base-Base interactions energy: -260.603 where: short stacking energy: -117.302 Base-Backbone interact. energy: -0.006 local terms energy: -115.323921 where: bonds (distance) C4'-P energy: -17.307 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -32.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -377.418060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.418060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.418060 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -121.112 Base-Backbone interact. energy: -0.280 local terms energy: -116.248746 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -38.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -342.042373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.042373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.042373 (E_RNA) where: Base-Base interactions energy: -223.823 where: short stacking energy: -104.985 Base-Backbone interact. energy: -0.223 local terms energy: -117.996550 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -28.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -353.693368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.693368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.693368 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.858 local terms energy: -115.618711 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -318.760328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.760328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.760328 (E_RNA) where: Base-Base interactions energy: -219.236 where: short stacking energy: -89.946 Base-Backbone interact. energy: -0.013 local terms energy: -99.511226 where: bonds (distance) C4'-P energy: -18.202 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -27.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -291.131256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.131256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.131256 (E_RNA) where: Base-Base interactions energy: -192.950 where: short stacking energy: -79.495 Base-Backbone interact. energy: -0.183 local terms energy: -97.998382 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -15.786 tors. eta vs tors. theta energy: -22.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -137.399571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.399571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.399571 (E_RNA) where: Base-Base interactions energy: -48.212 where: short stacking energy: -48.212 Base-Backbone interact. energy: -0.136 local terms energy: -89.051562 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -10.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -112.319541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.319541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.319541 (E_RNA) where: Base-Base interactions energy: -41.296 where: short stacking energy: -40.600 Base-Backbone interact. energy: 1.102 local terms energy: -72.125102 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -14.981 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -4.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -109.226671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.226671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.226671 (E_RNA) where: Base-Base interactions energy: -51.092 where: short stacking energy: -28.498 Base-Backbone interact. energy: 0.364 local terms energy: -58.498874 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -396.642883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.642883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.642883 (E_RNA) where: Base-Base interactions energy: -273.318 where: short stacking energy: -124.757 Base-Backbone interact. energy: -0.221 local terms energy: -123.103469 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -24.243 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -384.172180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172180 (E_RNA) where: Base-Base interactions energy: -254.808 where: short stacking energy: -113.530 Base-Backbone interact. energy: -0.088 local terms energy: -129.275349 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -24.398 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -380.368279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.368279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.368279 (E_RNA) where: Base-Base interactions energy: -252.312 where: short stacking energy: -119.075 Base-Backbone interact. energy: -0.388 local terms energy: -127.668031 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -373.712424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.712424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.712424 (E_RNA) where: Base-Base interactions energy: -250.625 where: short stacking energy: -113.380 Base-Backbone interact. energy: -0.007 local terms energy: -123.080123 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -318.887999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.887999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.887999 (E_RNA) where: Base-Base interactions energy: -219.532 where: short stacking energy: -93.369 Base-Backbone interact. energy: -0.130 local terms energy: -99.226071 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -20.697 flat angles P-C4'-P energy: -12.012 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -293.265702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.265702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.265702 (E_RNA) where: Base-Base interactions energy: -199.011 where: short stacking energy: -78.641 Base-Backbone interact. energy: -0.241 local terms energy: -94.013651 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -15.799 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -19.661 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: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -335.614344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.614344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.614344 (E_RNA) where: Base-Base interactions energy: -226.068 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.014 local terms energy: -109.531965 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -33.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -126.171567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.171567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.171567 (E_RNA) where: Base-Base interactions energy: -52.883 where: short stacking energy: -42.420 Base-Backbone interact. energy: -0.282 local terms energy: -73.006797 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -3.421 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: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -118.571802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.571802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.571802 (E_RNA) where: Base-Base interactions energy: -58.579 where: short stacking energy: -45.217 Base-Backbone interact. energy: 0.653 local terms energy: -60.645286 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -11.953 flat angles C4'-P-C4' energy: -10.005 flat angles P-C4'-P energy: -9.893 tors. eta vs tors. theta energy: -7.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -111.054275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.054275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.054275 (E_RNA) where: Base-Base interactions energy: -40.968 where: short stacking energy: -33.131 Base-Backbone interact. energy: 0.825 local terms energy: -70.911058 where: bonds (distance) C4'-P energy: -13.917 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -19.548 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -0.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -393.495112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.495112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.495112 (E_RNA) where: Base-Base interactions energy: -260.648 where: short stacking energy: -119.868 Base-Backbone interact. energy: -0.297 local terms energy: -132.550453 where: bonds (distance) C4'-P energy: -23.989 bonds (distance) P-C4' energy: -24.375 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -38.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -387.855898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.855898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.855898 (E_RNA) where: Base-Base interactions energy: -254.924 where: short stacking energy: -106.090 Base-Backbone interact. energy: -0.485 local terms energy: -132.447438 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -27.428 flat angles P-C4'-P energy: -19.525 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -372.521710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.521710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.521710 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -115.446 Base-Backbone interact. energy: -0.002 local terms energy: -115.157385 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -21.365 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -362.745693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.745693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.745693 (E_RNA) where: Base-Base interactions energy: -245.283 where: short stacking energy: -111.189 Base-Backbone interact. energy: -0.453 local terms energy: -117.009534 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -16.556 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: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -338.179826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.179826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.179826 (E_RNA) where: Base-Base interactions energy: -237.445 where: short stacking energy: -107.045 Base-Backbone interact. energy: -0.204 local terms energy: -100.530784 where: bonds (distance) C4'-P energy: -13.876 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -17.779 tors. eta vs tors. theta energy: -29.300 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: 6, replica: 5 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -306.986962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.986962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.986962 (E_RNA) where: Base-Base interactions energy: -206.695 where: short stacking energy: -106.358 Base-Backbone interact. energy: -0.488 local terms energy: -99.803940 where: bonds (distance) C4'-P energy: -15.218 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -24.570 flat angles P-C4'-P energy: -18.612 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -319.430107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.430107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.430107 (E_RNA) where: Base-Base interactions energy: -228.200 where: short stacking energy: -76.815 Base-Backbone interact. energy: -0.120 local terms energy: -91.110131 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.929 flat angles C4'-P-C4' energy: -17.775 flat angles P-C4'-P energy: -10.728 tors. eta vs tors. theta energy: -23.975 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: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -139.075118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.075118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.075118 (E_RNA) where: Base-Base interactions energy: -69.127 where: short stacking energy: -33.905 Base-Backbone interact. energy: 2.166 local terms energy: -72.114025 where: bonds (distance) C4'-P energy: -17.028 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -14.429 tors. eta vs tors. theta energy: 1.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -121.317886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.317886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.317886 (E_RNA) where: Base-Base interactions energy: -46.516 where: short stacking energy: -46.193 Base-Backbone interact. energy: 0.341 local terms energy: -75.143301 where: bonds (distance) C4'-P energy: -21.955 bonds (distance) P-C4' energy: -18.564 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -6.264 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: 8 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -113.040590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.040590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.040590 (E_RNA) where: Base-Base interactions energy: -48.736 where: short stacking energy: -36.411 Base-Backbone interact. energy: -0.519 local terms energy: -63.786037 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -12.772 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: 1.599 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: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -392.917112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.917112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.917112 (E_RNA) where: Base-Base interactions energy: -259.861 where: short stacking energy: -118.401 Base-Backbone interact. energy: -0.277 local terms energy: -132.779300 where: bonds (distance) C4'-P energy: -25.708 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -37.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -397.888173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.888173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.888173 (E_RNA) where: Base-Base interactions energy: -264.186 where: short stacking energy: -126.597 Base-Backbone interact. energy: -0.058 local terms energy: -133.643732 where: bonds (distance) C4'-P energy: -22.871 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -369.876589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.876589 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -107.581 Base-Backbone interact. energy: -0.932 local terms energy: -119.200187 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.639 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -368.684397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.684397 (E_RNA) where: Base-Base interactions energy: -247.527 where: short stacking energy: -111.812 Base-Backbone interact. energy: 1.031 local terms energy: -122.188804 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -16.004 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: 5, replica: 7 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -352.647590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.647590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.647590 (E_RNA) where: Base-Base interactions energy: -239.539 where: short stacking energy: -109.901 Base-Backbone interact. energy: -0.026 local terms energy: -113.082816 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -31.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -321.892245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.892245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.892245 (E_RNA) where: Base-Base interactions energy: -225.093 where: short stacking energy: -84.720 Base-Backbone interact. energy: 0.123 local terms energy: -96.922907 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -13.759 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -21.567 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: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -293.894305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.894305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.894305 (E_RNA) where: Base-Base interactions energy: -197.236 where: short stacking energy: -86.862 Base-Backbone interact. energy: -0.344 local terms energy: -96.314317 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -21.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -132.375915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.375915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.375915 (E_RNA) where: Base-Base interactions energy: -63.308 where: short stacking energy: -47.256 Base-Backbone interact. energy: 2.279 local terms energy: -71.346531 where: bonds (distance) C4'-P energy: -14.510 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -15.366 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: 9, replica: 6 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -215.871032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.871032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.871032 (E_RNA) where: Base-Base interactions energy: -129.586 where: short stacking energy: -68.373 Base-Backbone interact. energy: 0.598 local terms energy: -86.883059 where: bonds (distance) C4'-P energy: -20.003 bonds (distance) P-C4' energy: -24.801 flat angles C4'-P-C4' energy: -18.346 flat angles P-C4'-P energy: -12.652 tors. eta vs tors. theta energy: -11.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -102.992992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.992992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.992992 (E_RNA) where: Base-Base interactions energy: -39.732 where: short stacking energy: -25.925 Base-Backbone interact. energy: 0.214 local terms energy: -63.474114 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -16.220 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: 6.945 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: 148 Temperature: 0.900000 Total energy: -393.827000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.827000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.827000 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -119.719 Base-Backbone interact. energy: -0.554 local terms energy: -130.647797 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.090 flat angles C4'-P-C4' energy: -26.434 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -39.603 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: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -384.546705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.546705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.546705 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -122.565 Base-Backbone interact. energy: -0.002 local terms energy: -123.089851 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -34.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -361.266233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.266233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.266233 (E_RNA) where: Base-Base interactions energy: -248.046 where: short stacking energy: -102.443 Base-Backbone interact. energy: -0.160 local terms energy: -113.059724 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -361.872061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.872061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.872061 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -103.158 Base-Backbone interact. energy: -0.771 local terms energy: -118.506324 where: bonds (distance) C4'-P energy: -21.390 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -20.186 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -32.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -361.379398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.379398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.379398 (E_RNA) where: Base-Base interactions energy: -241.242 where: short stacking energy: -102.307 Base-Backbone interact. energy: -0.832 local terms energy: -119.305117 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -19.805 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -33.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -331.125836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.125836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.125836 (E_RNA) where: Base-Base interactions energy: -230.508 where: short stacking energy: -94.733 Base-Backbone interact. energy: -0.230 local terms energy: -100.387822 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -25.882 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -15.815 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -298.648173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.648173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.648173 (E_RNA) where: Base-Base interactions energy: -199.347 where: short stacking energy: -73.703 Base-Backbone interact. energy: -0.976 local terms energy: -98.325264 where: bonds (distance) C4'-P energy: -16.787 bonds (distance) P-C4' energy: -18.970 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -23.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -129.469097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.469097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.469097 (E_RNA) where: Base-Base interactions energy: -53.596 where: short stacking energy: -48.952 Base-Backbone interact. energy: -0.255 local terms energy: -75.618784 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -15.786 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -1.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -193.741946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.741946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.741946 (E_RNA) where: Base-Base interactions energy: -109.797 where: short stacking energy: -50.422 Base-Backbone interact. energy: -0.727 local terms energy: -83.217777 where: bonds (distance) C4'-P energy: -22.849 bonds (distance) P-C4' energy: -25.442 flat angles C4'-P-C4' energy: -21.064 flat angles P-C4'-P energy: -9.983 tors. eta vs tors. theta energy: -3.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -121.109274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.109274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.109274 (E_RNA) where: Base-Base interactions energy: -48.368 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.097 local terms energy: -72.644292 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -17.584 flat angles P-C4'-P energy: -7.748 tors. eta vs tors. theta energy: -11.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -386.940282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.940282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.940282 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -119.557 Base-Backbone interact. energy: -0.002 local terms energy: -122.270748 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -17.011 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -19.177 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -382.707958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.707958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.707958 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -108.156 Base-Backbone interact. energy: -0.200 local terms energy: -124.053545 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -36.245 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: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -375.032328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.032328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.032328 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.771 local terms energy: -119.415437 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -20.399 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -37.766 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: 149 Temperature: 1.050000 Total energy: -371.951565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.951565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.951565 (E_RNA) where: Base-Base interactions energy: -252.787 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.174 local terms energy: -118.990432 where: bonds (distance) C4'-P energy: -16.332 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -22.489 flat angles P-C4'-P energy: -18.919 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -364.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.653371 (E_RNA) where: Base-Base interactions energy: -246.671 where: short stacking energy: -106.969 Base-Backbone interact. energy: -0.116 local terms energy: -117.866383 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -13.672 tors. eta vs tors. theta energy: -28.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -296.036283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.036283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.036283 (E_RNA) where: Base-Base interactions energy: -196.281 where: short stacking energy: -84.938 Base-Backbone interact. energy: -0.945 local terms energy: -98.810257 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -14.608 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -23.818 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: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -309.562280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.562280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.562280 (E_RNA) where: Base-Base interactions energy: -202.314 where: short stacking energy: -88.019 Base-Backbone interact. energy: -1.212 local terms energy: -106.035893 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -161.143297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.143297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.143297 (E_RNA) where: Base-Base interactions energy: -86.174 where: short stacking energy: -47.049 Base-Backbone interact. energy: -0.094 local terms energy: -74.875250 where: bonds (distance) C4'-P energy: -20.416 bonds (distance) P-C4' energy: -16.460 flat angles C4'-P-C4' energy: -21.891 flat angles P-C4'-P energy: -11.620 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: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -122.434122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.434122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.434122 (E_RNA) where: Base-Base interactions energy: -44.061 where: short stacking energy: -44.061 Base-Backbone interact. energy: -0.341 local terms energy: -78.031272 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -17.409 flat angles C4'-P-C4' energy: -21.357 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -3.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -108.389050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.389050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.389050 (E_RNA) where: Base-Base interactions energy: -33.873 where: short stacking energy: -33.873 Base-Backbone interact. energy: -0.087 local terms energy: -74.429363 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -10.483 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: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -387.963738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.963738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.963738 (E_RNA) where: Base-Base interactions energy: -264.219 where: short stacking energy: -117.959 Base-Backbone interact. energy: -0.951 local terms energy: -122.793996 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -38.140 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: 2, replica: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -385.504619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.504619 (E_RNA) where: Base-Base interactions energy: -258.967 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.564 local terms energy: -125.973622 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -24.533 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -18.871 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: 7 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -381.610081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.610081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.610081 (E_RNA) where: Base-Base interactions energy: -263.278 where: short stacking energy: -116.263 Base-Backbone interact. energy: -0.062 local terms energy: -118.270013 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -368.205005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.205005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.205005 (E_RNA) where: Base-Base interactions energy: -246.798 where: short stacking energy: -104.332 Base-Backbone interact. energy: -0.127 local terms energy: -121.280160 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -21.124 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -361.946679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.946679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.946679 (E_RNA) where: Base-Base interactions energy: -247.122 where: short stacking energy: -106.070 Base-Backbone interact. energy: -0.850 local terms energy: -113.974831 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -24.194 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -332.606666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.606666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.606666 (E_RNA) where: Base-Base interactions energy: -221.941 where: short stacking energy: -87.222 Base-Backbone interact. energy: -0.268 local terms energy: -110.396906 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -27.856 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -25.316 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: 150 Temperature: 1.200000 Total energy: -314.425806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.425806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.425806 (E_RNA) where: Base-Base interactions energy: -216.080 where: short stacking energy: -89.445 Base-Backbone interact. energy: -0.757 local terms energy: -97.588998 where: bonds (distance) C4'-P energy: -11.814 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -10.866 tors. eta vs tors. theta energy: -26.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -177.523850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.523850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.523850 (E_RNA) where: Base-Base interactions energy: -102.926 where: short stacking energy: -58.527 Base-Backbone interact. energy: -1.149 local terms energy: -73.449024 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -14.466 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: -6.591 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: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -125.749651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.749651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.749651 (E_RNA) where: Base-Base interactions energy: -49.935 where: short stacking energy: -37.152 Base-Backbone interact. energy: 0.448 local terms energy: -76.263363 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -17.206 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -2.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -109.856642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.856642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.856642 (E_RNA) where: Base-Base interactions energy: -52.629 where: short stacking energy: -35.642 Base-Backbone interact. energy: -0.944 local terms energy: -56.283520 where: bonds (distance) C4'-P energy: -17.428 bonds (distance) P-C4' energy: -18.891 flat angles C4'-P-C4' energy: -12.023 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: 0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -393.740547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.740547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.740547 (E_RNA) where: Base-Base interactions energy: -267.051 where: short stacking energy: -123.055 Base-Backbone interact. energy: -0.411 local terms energy: -126.278667 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -18.630 tors. eta vs tors. theta energy: -37.766 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: 151 Temperature: 0.950000 Total energy: -383.934504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.934504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.934504 (E_RNA) where: Base-Base interactions energy: -264.075 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.028 local terms energy: -119.831497 where: bonds (distance) C4'-P energy: -16.959 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -380.788368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788368 (E_RNA) where: Base-Base interactions energy: -261.135 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.167 local terms energy: -119.485705 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.290 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -362.238484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.238484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.238484 (E_RNA) where: Base-Base interactions energy: -243.858 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.124 local terms energy: -118.256831 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -33.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -358.397899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.397899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.397899 (E_RNA) where: Base-Base interactions energy: -242.942 where: short stacking energy: -103.569 Base-Backbone interact. energy: -0.310 local terms energy: -115.146270 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -31.710 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: 151 Temperature: 1.150000 Total energy: -327.405015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.405015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.405015 (E_RNA) where: Base-Base interactions energy: -222.874 where: short stacking energy: -88.161 Base-Backbone interact. energy: -0.024 local terms energy: -104.507035 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -28.901 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -283.256191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.256191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.256191 (E_RNA) where: Base-Base interactions energy: -185.390 where: short stacking energy: -81.723 Base-Backbone interact. energy: 0.260 local terms energy: -98.126228 where: bonds (distance) C4'-P energy: -15.139 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -13.101 tors. eta vs tors. theta energy: -20.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -173.792711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.792711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.792711 (E_RNA) where: Base-Base interactions energy: -86.143 where: short stacking energy: -41.770 Base-Backbone interact. energy: 1.282 local terms energy: -88.932293 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -1.245 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: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -119.722464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.722464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.722464 (E_RNA) where: Base-Base interactions energy: -47.126 where: short stacking energy: -47.126 Base-Backbone interact. energy: -0.190 local terms energy: -72.406542 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -15.182 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -5.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -128.241609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.241609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.241609 (E_RNA) where: Base-Base interactions energy: -49.361 where: short stacking energy: -49.361 Base-Backbone interact. energy: -0.320 local terms energy: -78.559760 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -7.483 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: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -398.298687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.298687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.298687 (E_RNA) where: Base-Base interactions energy: -268.120 where: short stacking energy: -126.921 Base-Backbone interact. energy: -0.515 local terms energy: -129.663657 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -399.520758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.520758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.520758 (E_RNA) where: Base-Base interactions energy: -269.453 where: short stacking energy: -123.828 Base-Backbone interact. energy: 0.221 local terms energy: -130.288515 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -37.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -386.358728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.358728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.358728 (E_RNA) where: Base-Base interactions energy: -260.216 where: short stacking energy: -117.975 Base-Backbone interact. energy: -0.001 local terms energy: -126.141921 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -361.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.154727 (E_RNA) where: Base-Base interactions energy: -244.579 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.020 local terms energy: -116.555489 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -18.456 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: 5, replica: 10 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -365.320405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.320405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.320405 (E_RNA) where: Base-Base interactions energy: -253.842 where: short stacking energy: -127.777 Base-Backbone interact. energy: -0.110 local terms energy: -111.368398 where: bonds (distance) C4'-P energy: -12.875 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -23.315 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -320.292905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.292905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.292905 (E_RNA) where: Base-Base interactions energy: -222.695 where: short stacking energy: -91.242 Base-Backbone interact. energy: -0.036 local terms energy: -97.561923 where: bonds (distance) C4'-P energy: -16.507 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -14.679 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: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -298.737369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.737369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.737369 (E_RNA) where: Base-Base interactions energy: -190.732 where: short stacking energy: -83.453 Base-Backbone interact. energy: -0.467 local terms energy: -107.538008 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -21.942 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: 152 Temperature: 1.250000 Total energy: -173.707138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.707138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.707138 (E_RNA) where: Base-Base interactions energy: -97.496 where: short stacking energy: -50.723 Base-Backbone interact. energy: -0.291 local terms energy: -75.920894 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -5.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -123.039909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.039909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.039909 (E_RNA) where: Base-Base interactions energy: -54.437 where: short stacking energy: -30.314 Base-Backbone interact. energy: -1.610 local terms energy: -66.993301 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -24.399 flat angles C4'-P-C4' energy: -12.839 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -1.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -129.441585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.441585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.441585 (E_RNA) where: Base-Base interactions energy: -62.835 where: short stacking energy: -35.311 Base-Backbone interact. energy: -0.327 local terms energy: -66.279752 where: bonds (distance) C4'-P energy: -15.979 bonds (distance) P-C4' energy: -16.781 flat angles C4'-P-C4' energy: -13.744 flat angles P-C4'-P energy: -11.334 tors. eta vs tors. theta energy: -8.442 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: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -390.787393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.787393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.787393 (E_RNA) where: Base-Base interactions energy: -261.579 where: short stacking energy: -113.484 Base-Backbone interact. energy: -0.000 local terms energy: -129.207743 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -22.412 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: 2, replica: 9 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -392.285333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.285333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.285333 (E_RNA) where: Base-Base interactions energy: -261.627 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.598 local terms energy: -130.060507 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -386.631487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.631487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.631487 (E_RNA) where: Base-Base interactions energy: -266.259 where: short stacking energy: -120.762 Base-Backbone interact. energy: -0.292 local terms energy: -120.080682 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -32.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -385.663852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.663852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.663852 (E_RNA) where: Base-Base interactions energy: -254.918 where: short stacking energy: -114.871 Base-Backbone interact. energy: -0.122 local terms energy: -130.624698 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -344.854679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.854679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.854679 (E_RNA) where: Base-Base interactions energy: -232.657 where: short stacking energy: -108.979 Base-Backbone interact. energy: -0.014 local terms energy: -112.183224 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -32.423 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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -331.048001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.048001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.048001 (E_RNA) where: Base-Base interactions energy: -228.904 where: short stacking energy: -89.022 Base-Backbone interact. energy: -0.402 local terms energy: -101.741966 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -27.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -303.920739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.920739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.920739 (E_RNA) where: Base-Base interactions energy: -197.706 where: short stacking energy: -90.420 Base-Backbone interact. energy: -0.206 local terms energy: -106.009674 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -20.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -155.222087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.222087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.222087 (E_RNA) where: Base-Base interactions energy: -87.986 where: short stacking energy: -38.787 Base-Backbone interact. energy: -1.437 local terms energy: -65.799793 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -16.912 flat angles C4'-P-C4' energy: -19.030 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: 2.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -109.366723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.366723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.366723 (E_RNA) where: Base-Base interactions energy: -34.761 where: short stacking energy: -31.126 Base-Backbone interact. energy: -0.186 local terms energy: -74.419039 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -19.281 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -9.837 tors. eta vs tors. theta energy: -2.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -106.735811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.735811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.735811 (E_RNA) where: Base-Base interactions energy: -38.547 where: short stacking energy: -38.547 Base-Backbone interact. energy: -0.171 local terms energy: -68.017156 where: bonds (distance) C4'-P energy: -15.341 bonds (distance) P-C4' energy: -22.959 flat angles C4'-P-C4' energy: -19.861 flat angles P-C4'-P energy: -4.561 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: 9 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -394.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.962721 (E_RNA) where: Base-Base interactions energy: -269.594 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.295 local terms energy: -125.074096 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -20.312 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -382.666486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.666486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666486 (E_RNA) where: Base-Base interactions energy: -263.549 where: short stacking energy: -123.816 Base-Backbone interact. energy: -0.025 local terms energy: -119.092139 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.170 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -12.884 tors. eta vs tors. theta energy: -32.738 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: 1 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -378.434215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.434215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.434215 (E_RNA) where: Base-Base interactions energy: -257.311 where: short stacking energy: -116.563 Base-Backbone interact. energy: -0.041 local terms energy: -121.081886 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -24.855 flat angles P-C4'-P energy: -15.314 tors. eta vs tors. theta energy: -37.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -380.312730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.312730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.312730 (E_RNA) where: Base-Base interactions energy: -255.336 where: short stacking energy: -119.804 Base-Backbone interact. energy: -0.571 local terms energy: -124.405718 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -335.546031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.546031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.546031 (E_RNA) where: Base-Base interactions energy: -232.214 where: short stacking energy: -100.801 Base-Backbone interact. energy: -0.135 local terms energy: -103.197197 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -19.061 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -24.795 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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -322.537343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.537343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.537343 (E_RNA) where: Base-Base interactions energy: -221.186 where: short stacking energy: -82.327 Base-Backbone interact. energy: -0.196 local terms energy: -101.155091 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -13.770 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: 7, replica: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -303.153789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.153789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.153789 (E_RNA) where: Base-Base interactions energy: -195.223 where: short stacking energy: -90.430 Base-Backbone interact. energy: -0.466 local terms energy: -107.465406 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -23.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -212.627028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.627028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.627028 (E_RNA) where: Base-Base interactions energy: -126.769 where: short stacking energy: -61.375 Base-Backbone interact. energy: -0.833 local terms energy: -85.025435 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -18.087 flat angles P-C4'-P energy: -9.886 tors. eta vs tors. theta energy: -16.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -118.420962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.420962 (E_RNA) where: Base-Base interactions energy: -47.599 where: short stacking energy: -25.967 Base-Backbone interact. energy: -0.125 local terms energy: -70.697788 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -0.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -114.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.447271 (E_RNA) where: Base-Base interactions energy: -44.954 where: short stacking energy: -23.419 Base-Backbone interact. energy: -1.097 local terms energy: -68.396530 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -9.658 tors. eta vs tors. theta energy: 0.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -394.589067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.589067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.589067 (E_RNA) where: Base-Base interactions energy: -257.685 where: short stacking energy: -119.627 Base-Backbone interact. energy: -0.026 local terms energy: -136.877965 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -20.151 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -390.289462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.289462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.289462 (E_RNA) where: Base-Base interactions energy: -267.179 where: short stacking energy: -122.888 Base-Backbone interact. energy: -0.629 local terms energy: -122.481804 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -19.385 tors. eta vs tors. theta energy: -30.721 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: 3, replica: 1 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -380.559851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.559851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.559851 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.352 local terms energy: -126.759897 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -33.280 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: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -373.884822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.884822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.884822 (E_RNA) where: Base-Base interactions energy: -253.119 where: short stacking energy: -112.482 Base-Backbone interact. energy: -0.242 local terms energy: -120.524370 where: bonds (distance) C4'-P energy: -18.488 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -36.860 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: 5, replica: 10 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -336.609551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.609551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.609551 (E_RNA) where: Base-Base interactions energy: -233.702 where: short stacking energy: -103.724 Base-Backbone interact. energy: -0.949 local terms energy: -101.958193 where: bonds (distance) C4'-P energy: -14.030 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -29.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -320.033221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.033221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.033221 (E_RNA) where: Base-Base interactions energy: -217.563 where: short stacking energy: -77.154 Base-Backbone interact. energy: -0.791 local terms energy: -101.679172 where: bonds (distance) C4'-P energy: -16.017 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -296.269348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.269348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.269348 (E_RNA) where: Base-Base interactions energy: -197.467 where: short stacking energy: -82.176 Base-Backbone interact. energy: -0.934 local terms energy: -97.868010 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -22.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -194.883841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.883841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.883841 (E_RNA) where: Base-Base interactions energy: -104.149 where: short stacking energy: -53.561 Base-Backbone interact. energy: -0.863 local terms energy: -89.871470 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -25.889 flat angles C4'-P-C4' energy: -19.705 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -120.971464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.971464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.971464 (E_RNA) where: Base-Base interactions energy: -43.805 where: short stacking energy: -38.421 Base-Backbone interact. energy: -0.367 local terms energy: -76.799262 where: bonds (distance) C4'-P energy: -18.628 bonds (distance) P-C4' energy: -19.144 flat angles C4'-P-C4' energy: -25.077 flat angles P-C4'-P energy: -12.172 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: 10, replica: 8 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -113.525959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.525959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.525959 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -30.165 Base-Backbone interact. energy: -0.256 local terms energy: -73.312429 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -23.910 flat angles C4'-P-C4' energy: -12.068 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: 2.325 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: 156 Temperature: 0.900000 Total energy: -383.534281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.534281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.534281 (E_RNA) where: Base-Base interactions energy: -263.057 where: short stacking energy: -127.843 Base-Backbone interact. energy: -0.029 local terms energy: -120.448240 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -25.465 flat angles P-C4'-P energy: -18.611 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: 2, replica: 9 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -388.076779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.076779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.076779 (E_RNA) where: Base-Base interactions energy: -262.323 where: short stacking energy: -121.837 Base-Backbone interact. energy: -1.909 local terms energy: -123.844224 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -16.962 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: 3, replica: 4 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -385.534499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534499 (E_RNA) where: Base-Base interactions energy: -261.981 where: short stacking energy: -114.861 Base-Backbone interact. energy: -0.786 local terms energy: -122.767484 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -24.884 flat angles P-C4'-P energy: -18.026 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: 4, replica: 1 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -371.789171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.789171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.789171 (E_RNA) where: Base-Base interactions energy: -244.864 where: short stacking energy: -111.990 Base-Backbone interact. energy: -0.000 local terms energy: -126.924649 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.908 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: 3 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -332.068439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.068439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.068439 (E_RNA) where: Base-Base interactions energy: -238.807 where: short stacking energy: -81.851 Base-Backbone interact. energy: 0.455 local terms energy: -93.716106 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -9.576 flat angles C4'-P-C4' energy: -20.825 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -22.963 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: 10 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -330.520183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.520183 (E_RNA) where: Base-Base interactions energy: -218.322 where: short stacking energy: -103.266 Base-Backbone interact. energy: -0.180 local terms energy: -112.018180 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -14.348 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: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -302.084173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.084173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.084173 (E_RNA) where: Base-Base interactions energy: -201.473 where: short stacking energy: -84.124 Base-Backbone interact. energy: -0.487 local terms energy: -100.124014 where: bonds (distance) C4'-P energy: -14.465 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -16.834 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -26.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -202.618688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.618688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.618688 (E_RNA) where: Base-Base interactions energy: -112.045 where: short stacking energy: -60.132 Base-Backbone interact. energy: -0.638 local terms energy: -89.935820 where: bonds (distance) C4'-P energy: -22.993 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.594 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -14.934 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: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -123.169081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.169081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.169081 (E_RNA) where: Base-Base interactions energy: -54.594 where: short stacking energy: -50.121 Base-Backbone interact. energy: -0.510 local terms energy: -68.065035 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -8.252 flat angles P-C4'-P energy: -13.623 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: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -106.156956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.156956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.156956 (E_RNA) where: Base-Base interactions energy: -27.547 where: short stacking energy: -28.047 Base-Backbone interact. energy: -0.897 local terms energy: -77.712566 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -9.854 tors. eta vs tors. theta energy: 0.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -380.002916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.002916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.002916 (E_RNA) where: Base-Base interactions energy: -256.822 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.163 local terms energy: -123.018346 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -33.529 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: 9 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -396.879401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.879401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.879401 (E_RNA) where: Base-Base interactions energy: -269.077 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.370 local terms energy: -127.432410 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -21.271 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: 3, replica: 4 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -374.739955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.739955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.739955 (E_RNA) where: Base-Base interactions energy: -255.702 where: short stacking energy: -115.437 Base-Backbone interact. energy: -0.330 local terms energy: -118.708460 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -23.026 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -33.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -376.010392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.010392 (E_RNA) where: Base-Base interactions energy: -256.459 where: short stacking energy: -113.440 Base-Backbone interact. energy: -0.400 local terms energy: -119.151699 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -20.221 flat angles P-C4'-P energy: -15.616 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -346.116287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.116287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.116287 (E_RNA) where: Base-Base interactions energy: -235.920 where: short stacking energy: -96.368 Base-Backbone interact. energy: -0.885 local terms energy: -109.310709 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -19.650 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: -30.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -305.189546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.189546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.189546 (E_RNA) where: Base-Base interactions energy: -201.448 where: short stacking energy: -92.444 Base-Backbone interact. energy: -0.177 local terms energy: -103.563619 where: bonds (distance) C4'-P energy: -14.343 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -26.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -341.843248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.843248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.843248 (E_RNA) where: Base-Base interactions energy: -233.359 where: short stacking energy: -97.150 Base-Backbone interact. energy: -0.357 local terms energy: -108.127219 where: bonds (distance) C4'-P energy: -14.830 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -31.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -142.586343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.586343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.586343 (E_RNA) where: Base-Base interactions energy: -84.767 where: short stacking energy: -38.919 Base-Backbone interact. energy: -0.551 local terms energy: -57.268219 where: bonds (distance) C4'-P energy: -12.638 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -17.687 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -0.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -119.784714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.784714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.784714 (E_RNA) where: Base-Base interactions energy: -39.543 where: short stacking energy: -36.703 Base-Backbone interact. energy: -0.119 local terms energy: -80.121797 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -14.054 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: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -98.793685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.793685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.793685 (E_RNA) where: Base-Base interactions energy: -18.595 where: short stacking energy: -16.417 Base-Backbone interact. energy: -0.757 local terms energy: -79.441685 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -22.099 flat angles P-C4'-P energy: -15.547 tors. eta vs tors. theta energy: 4.798 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: 9 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -394.116482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.116482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.116482 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.012 local terms energy: -130.009231 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -36.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -394.625305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.625305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.625305 (E_RNA) where: Base-Base interactions energy: -262.059 where: short stacking energy: -122.759 Base-Backbone interact. energy: -0.332 local terms energy: -132.233597 where: bonds (distance) C4'-P energy: -21.921 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -23.344 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -376.383611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.383611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.383611 (E_RNA) where: Base-Base interactions energy: -257.226 where: short stacking energy: -113.118 Base-Backbone interact. energy: -0.075 local terms energy: -119.082029 where: bonds (distance) C4'-P energy: -20.697 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -24.059 flat angles P-C4'-P energy: -18.474 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: 4, replica: 1 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -370.546102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.546102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.546102 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -111.217 Base-Backbone interact. energy: -0.168 local terms energy: -119.260746 where: bonds (distance) C4'-P energy: -21.961 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -35.877 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: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -354.159619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159619 (E_RNA) where: Base-Base interactions energy: -245.909 where: short stacking energy: -108.731 Base-Backbone interact. energy: -0.011 local terms energy: -108.239680 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -28.173 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: 158 Temperature: 1.150000 Total energy: -295.576136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.576136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.576136 (E_RNA) where: Base-Base interactions energy: -202.211 where: short stacking energy: -87.855 Base-Backbone interact. energy: -0.662 local terms energy: -92.702341 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -16.973 flat angles C4'-P-C4' energy: -17.514 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -24.936 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: 10 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -355.586917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.586917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.586917 (E_RNA) where: Base-Base interactions energy: -245.342 where: short stacking energy: -103.736 Base-Backbone interact. energy: 0.404 local terms energy: -110.648079 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -21.712 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -17.457 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -137.444064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.444064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.444064 (E_RNA) where: Base-Base interactions energy: -57.187 where: short stacking energy: -52.780 Base-Backbone interact. energy: -0.321 local terms energy: -79.936101 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -6.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -119.736167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.736167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.736167 (E_RNA) where: Base-Base interactions energy: -55.925 where: short stacking energy: -31.407 Base-Backbone interact. energy: 1.666 local terms energy: -65.476491 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -14.819 flat angles P-C4'-P energy: -3.749 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -107.995845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.995845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.995845 (E_RNA) where: Base-Base interactions energy: -37.764 where: short stacking energy: -34.183 Base-Backbone interact. energy: 0.295 local terms energy: -70.526686 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -20.172 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: 1.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -390.782518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.782518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.782518 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -119.660 Base-Backbone interact. energy: -0.484 local terms energy: -121.756668 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -37.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -380.733313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.733313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.733313 (E_RNA) where: Base-Base interactions energy: -257.834 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.003 local terms energy: -122.896135 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -23.607 flat angles C4'-P-C4' energy: -24.922 flat angles P-C4'-P energy: -16.642 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: 3, replica: 7 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -375.733869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.733869 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -115.528 Base-Backbone interact. energy: -0.029 local terms energy: -123.757104 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -37.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -370.949037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949037 (E_RNA) where: Base-Base interactions energy: -249.377 where: short stacking energy: -108.668 Base-Backbone interact. energy: 0.421 local terms energy: -121.993197 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -35.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -331.216254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.216254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.216254 (E_RNA) where: Base-Base interactions energy: -229.220 where: short stacking energy: -94.304 Base-Backbone interact. energy: -0.531 local terms energy: -101.465331 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -21.792 flat angles P-C4'-P energy: -12.725 tors. eta vs tors. theta energy: -24.967 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -348.977808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.977808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.977808 (E_RNA) where: Base-Base interactions energy: -228.698 where: short stacking energy: -98.448 Base-Backbone interact. energy: -2.027 local terms energy: -118.253303 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -22.941 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -238.837098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.837098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.837098 (E_RNA) where: Base-Base interactions energy: -151.893 where: short stacking energy: -74.491 Base-Backbone interact. energy: -0.213 local terms energy: -86.730561 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -17.665 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -121.275806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.275806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.275806 (E_RNA) where: Base-Base interactions energy: -50.790 where: short stacking energy: -41.601 Base-Backbone interact. energy: -0.866 local terms energy: -69.619477 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -18.848 flat angles P-C4'-P energy: -7.455 tors. eta vs tors. theta energy: -9.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -125.313064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.313064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.313064 (E_RNA) where: Base-Base interactions energy: -50.827 where: short stacking energy: -48.366 Base-Backbone interact. energy: -0.265 local terms energy: -74.220909 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -20.828 flat angles C4'-P-C4' energy: -16.808 flat angles P-C4'-P energy: -11.016 tors. eta vs tors. theta energy: -4.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -115.898418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.898418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.898418 (E_RNA) where: Base-Base interactions energy: -36.288 where: short stacking energy: -34.609 Base-Backbone interact. energy: -0.059 local terms energy: -79.551520 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -14.979 flat angles P-C4'-P energy: -13.686 tors. eta vs tors. theta energy: -9.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -396.458360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.458360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.458360 (E_RNA) where: Base-Base interactions energy: -263.385 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.294 local terms energy: -132.779358 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -388.252194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.252194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.252194 (E_RNA) where: Base-Base interactions energy: -262.179 where: short stacking energy: -119.399 Base-Backbone interact. energy: -0.666 local terms energy: -125.407690 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -34.393 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: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -382.552717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.552717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.552717 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.575 local terms energy: -121.724254 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -17.898 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -366.861392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.861392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.861392 (E_RNA) where: Base-Base interactions energy: -247.784 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.005 local terms energy: -119.071946 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -17.224 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -18.613 tors. eta vs tors. theta energy: -35.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -357.222654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.222654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.222654 (E_RNA) where: Base-Base interactions energy: -246.077 where: short stacking energy: -111.673 Base-Backbone interact. energy: -0.012 local terms energy: -111.133859 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -14.396 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -294.750328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.750328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.750328 (E_RNA) where: Base-Base interactions energy: -197.908 where: short stacking energy: -81.866 Base-Backbone interact. energy: -0.142 local terms energy: -96.700970 where: bonds (distance) C4'-P energy: -13.668 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -23.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -201.563759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.563759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.563759 (E_RNA) where: Base-Base interactions energy: -119.495 where: short stacking energy: -54.752 Base-Backbone interact. energy: -1.303 local terms energy: -80.765289 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -14.930 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -13.538 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: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -130.454156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.454156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.454156 (E_RNA) where: Base-Base interactions energy: -56.143 where: short stacking energy: -43.568 Base-Backbone interact. energy: 0.525 local terms energy: -74.836055 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -13.496 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -5.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -106.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.691725 (E_RNA) where: Base-Base interactions energy: -38.815 where: short stacking energy: -26.535 Base-Backbone interact. energy: 0.140 local terms energy: -68.016980 where: bonds (distance) C4'-P energy: -17.585 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -19.395 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: 5.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -116.048463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.048463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.048463 (E_RNA) where: Base-Base interactions energy: -47.261 where: short stacking energy: -37.654 Base-Backbone interact. energy: 0.831 local terms energy: -69.618672 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -18.271 flat angles P-C4'-P energy: -5.999 tors. eta vs tors. theta energy: -0.647 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: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -392.975775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.975775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.975775 (E_RNA) where: Base-Base interactions energy: -267.455 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.215 local terms energy: -125.305579 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -19.053 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: 2, replica: 4 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -390.182437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.182437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.182437 (E_RNA) where: Base-Base interactions energy: -269.901 where: short stacking energy: -123.525 Base-Backbone interact. energy: -0.086 local terms energy: -120.196054 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.731 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: 3, replica: 7 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -379.250243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.250243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.250243 (E_RNA) where: Base-Base interactions energy: -249.744 where: short stacking energy: -117.761 Base-Backbone interact. energy: -0.526 local terms energy: -128.979738 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -36.998 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: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -349.457726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.457726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.457726 (E_RNA) where: Base-Base interactions energy: -242.317 where: short stacking energy: -104.068 Base-Backbone interact. energy: -0.004 local terms energy: -107.136475 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -27.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -359.280878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.280878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.280878 (E_RNA) where: Base-Base interactions energy: -247.927 where: short stacking energy: -113.715 Base-Backbone interact. energy: 0.081 local terms energy: -111.435228 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -14.486 flat angles C4'-P-C4' energy: -23.518 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -304.222627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.222627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.222627 (E_RNA) where: Base-Base interactions energy: -200.114 where: short stacking energy: -85.629 Base-Backbone interact. energy: -0.334 local terms energy: -103.775343 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -20.848 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -22.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -241.263897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.263897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.263897 (E_RNA) where: Base-Base interactions energy: -149.029 where: short stacking energy: -57.802 Base-Backbone interact. energy: -0.294 local terms energy: -91.940662 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -23.125 flat angles C4'-P-C4' energy: -19.653 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -12.213 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: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -119.592939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.592939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.592939 (E_RNA) where: Base-Base interactions energy: -36.808 where: short stacking energy: -35.343 Base-Backbone interact. energy: -1.564 local terms energy: -81.221596 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -23.481 flat angles P-C4'-P energy: -11.937 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: 9, replica: 8 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -123.397733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.397733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.397733 (E_RNA) where: Base-Base interactions energy: -46.904 where: short stacking energy: -40.067 Base-Backbone interact. energy: -0.034 local terms energy: -76.459754 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -16.302 flat angles P-C4'-P energy: -9.722 tors. eta vs tors. theta energy: -10.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -98.404148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.404148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.404148 (E_RNA) where: Base-Base interactions energy: -28.284 where: short stacking energy: -25.481 Base-Backbone interact. energy: -0.157 local terms energy: -69.963221 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -17.097 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: 4.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -395.929234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.929234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.929234 (E_RNA) where: Base-Base interactions energy: -265.319 where: short stacking energy: -122.994 Base-Backbone interact. energy: -0.021 local terms energy: -130.589698 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -22.031 flat angles C4'-P-C4' energy: -25.671 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -379.980701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.980701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.980701 (E_RNA) where: Base-Base interactions energy: -252.119 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.112 local terms energy: -127.748776 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -37.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -373.043642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.043642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.043642 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -116.342 Base-Backbone interact. energy: -0.006 local terms energy: -119.651242 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -376.859954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.859954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.859954 (E_RNA) where: Base-Base interactions energy: -251.398 where: short stacking energy: -115.871 Base-Backbone interact. energy: -0.309 local terms energy: -125.153241 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.608 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -354.859753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.859753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.859753 (E_RNA) where: Base-Base interactions energy: -232.858 where: short stacking energy: -100.941 Base-Backbone interact. energy: -0.011 local terms energy: -121.990753 where: bonds (distance) C4'-P energy: -21.772 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -318.315124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.315124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.315124 (E_RNA) where: Base-Base interactions energy: -211.806 where: short stacking energy: -86.653 Base-Backbone interact. energy: -0.012 local terms energy: -106.497025 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -18.962 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -24.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -225.790033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.790033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.790033 (E_RNA) where: Base-Base interactions energy: -137.279 where: short stacking energy: -73.147 Base-Backbone interact. energy: 0.666 local terms energy: -89.176191 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -18.463 flat angles P-C4'-P energy: -14.345 tors. eta vs tors. theta energy: -15.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -127.820119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.820119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.820119 (E_RNA) where: Base-Base interactions energy: -49.265 where: short stacking energy: -38.452 Base-Backbone interact. energy: -0.404 local terms energy: -78.150624 where: bonds (distance) C4'-P energy: -13.921 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -22.882 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -3.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -112.101609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.101609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.101609 (E_RNA) where: Base-Base interactions energy: -38.762 where: short stacking energy: -38.434 Base-Backbone interact. energy: -0.200 local terms energy: -73.139880 where: bonds (distance) C4'-P energy: -22.199 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: -2.855 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: 8 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -120.882864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.882864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.882864 (E_RNA) where: Base-Base interactions energy: -42.817 where: short stacking energy: -33.088 Base-Backbone interact. energy: 2.124 local terms energy: -80.189345 where: bonds (distance) C4'-P energy: -20.266 bonds (distance) P-C4' energy: -19.680 flat angles C4'-P-C4' energy: -23.666 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.721128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.721128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.721128 (E_RNA) where: Base-Base interactions energy: -264.009 where: short stacking energy: -113.539 Base-Backbone interact. energy: -0.003 local terms energy: -124.708603 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -17.710 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: 2, replica: 4 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -375.540671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.540671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.540671 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.294 local terms energy: -120.877639 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.751 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: 3, replica: 10 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -370.200424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.200424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.200424 (E_RNA) where: Base-Base interactions energy: -254.997 where: short stacking energy: -109.034 Base-Backbone interact. energy: -0.004 local terms energy: -115.199075 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -23.558 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -33.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -369.407054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.407054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.407054 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -116.225 Base-Backbone interact. energy: -0.469 local terms energy: -112.518528 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -13.942 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -33.542 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: 5, replica: 1 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -367.098622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.098622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.098622 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -97.632 Base-Backbone interact. energy: -0.000 local terms energy: -121.293015 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -34.536 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: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -314.699370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.699370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.699370 (E_RNA) where: Base-Base interactions energy: -212.406 where: short stacking energy: -88.779 Base-Backbone interact. energy: -0.752 local terms energy: -101.541267 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -28.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -229.882733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.882733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.882733 (E_RNA) where: Base-Base interactions energy: -142.232 where: short stacking energy: -61.658 Base-Backbone interact. energy: 1.985 local terms energy: -89.635618 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -21.311 flat angles P-C4'-P energy: -11.893 tors. eta vs tors. theta energy: -10.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -124.722512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.722512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.722512 (E_RNA) where: Base-Base interactions energy: -41.805 where: short stacking energy: -36.765 Base-Backbone interact. energy: -0.500 local terms energy: -82.417602 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -20.258 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -117.752794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.752794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.752794 (E_RNA) where: Base-Base interactions energy: -35.672 where: short stacking energy: -35.672 Base-Backbone interact. energy: -0.296 local terms energy: -81.785061 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -3.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -116.801973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.801973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.801973 (E_RNA) where: Base-Base interactions energy: -50.004 where: short stacking energy: -35.401 Base-Backbone interact. energy: -1.002 local terms energy: -65.796652 where: bonds (distance) C4'-P energy: -12.400 bonds (distance) P-C4' energy: -19.074 flat angles C4'-P-C4' energy: -15.586 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -385.221706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.221706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.221706 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -114.743 Base-Backbone interact. energy: -0.396 local terms energy: -123.738615 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -23.898 flat angles P-C4'-P energy: -15.277 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: 9 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -370.886218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.886218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.886218 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.660 local terms energy: -115.041540 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -18.191 tors. eta vs tors. theta energy: -31.187 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: 3, replica: 10 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -377.885630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.885630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.885630 (E_RNA) where: Base-Base interactions energy: -259.540 where: short stacking energy: -126.064 Base-Backbone interact. energy: -0.090 local terms energy: -118.256301 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -26.699 flat angles P-C4'-P energy: -15.578 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -369.166100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.166100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.166100 (E_RNA) where: Base-Base interactions energy: -250.617 where: short stacking energy: -109.191 Base-Backbone interact. energy: -0.298 local terms energy: -118.251691 where: bonds (distance) C4'-P energy: -21.092 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -20.169 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -31.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -363.275138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.275138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.275138 (E_RNA) where: Base-Base interactions energy: -248.903 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.011 local terms energy: -114.361670 where: bonds (distance) C4'-P energy: -17.060 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -34.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -329.239184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.239184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.239184 (E_RNA) where: Base-Base interactions energy: -230.573 where: short stacking energy: -102.148 Base-Backbone interact. energy: -0.080 local terms energy: -98.586203 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -16.415 flat angles C4'-P-C4' energy: -21.235 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -28.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -217.948007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.948007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.948007 (E_RNA) where: Base-Base interactions energy: -126.974 where: short stacking energy: -61.755 Base-Backbone interact. energy: -0.409 local terms energy: -90.565597 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.252 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -13.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -144.128392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.128392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.128392 (E_RNA) where: Base-Base interactions energy: -85.714 where: short stacking energy: -40.522 Base-Backbone interact. energy: -0.291 local terms energy: -58.123251 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -12.555 flat angles C4'-P-C4' energy: -14.679 flat angles P-C4'-P energy: -5.081 tors. eta vs tors. theta energy: -3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -105.942230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.942230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.942230 (E_RNA) where: Base-Base interactions energy: -42.115 where: short stacking energy: -30.509 Base-Backbone interact. energy: -0.864 local terms energy: -62.963344 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -15.769 flat angles C4'-P-C4' energy: -20.783 flat angles P-C4'-P energy: -11.642 tors. eta vs tors. theta energy: 6.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -115.587636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.587636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.587636 (E_RNA) where: Base-Base interactions energy: -47.054 where: short stacking energy: -26.588 Base-Backbone interact. energy: -0.080 local terms energy: -68.454088 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -14.132 flat angles P-C4'-P energy: -2.754 tors. eta vs tors. theta energy: -3.287 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: 4 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -391.041423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.041423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.041423 (E_RNA) where: Base-Base interactions energy: -261.416 where: short stacking energy: -111.959 Base-Backbone interact. energy: -0.234 local terms energy: -129.391118 where: bonds (distance) C4'-P energy: -24.743 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.424 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -389.097202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.097202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.097202 (E_RNA) where: Base-Base interactions energy: -256.210 where: short stacking energy: -112.125 Base-Backbone interact. energy: -0.335 local terms energy: -132.552649 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -22.938 flat angles C4'-P-C4' energy: -25.866 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -375.871883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.871883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.871883 (E_RNA) where: Base-Base interactions energy: -251.737 where: short stacking energy: -114.267 Base-Backbone interact. energy: -0.099 local terms energy: -124.036187 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -17.971 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: 1 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -367.539692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.539692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.539692 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -110.440 Base-Backbone interact. energy: -0.007 local terms energy: -113.470711 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -361.736208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.736208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.736208 (E_RNA) where: Base-Base interactions energy: -248.390 where: short stacking energy: -110.012 Base-Backbone interact. energy: -0.008 local terms energy: -113.337683 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -30.980 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: 165 Temperature: 1.150000 Total energy: -298.411071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.411071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.411071 (E_RNA) where: Base-Base interactions energy: -204.769 where: short stacking energy: -84.680 Base-Backbone interact. energy: -0.652 local terms energy: -92.989421 where: bonds (distance) C4'-P energy: -15.196 bonds (distance) P-C4' energy: -17.232 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -23.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -232.696964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.696964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.696964 (E_RNA) where: Base-Base interactions energy: -143.218 where: short stacking energy: -67.476 Base-Backbone interact. energy: -0.413 local terms energy: -89.065100 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -15.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -116.727668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.727668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.727668 (E_RNA) where: Base-Base interactions energy: -37.504 where: short stacking energy: -37.063 Base-Backbone interact. energy: 0.583 local terms energy: -79.806617 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -20.237 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -2.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -123.803680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.803680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.803680 (E_RNA) where: Base-Base interactions energy: -53.561 where: short stacking energy: -36.832 Base-Backbone interact. energy: 0.146 local terms energy: -70.387846 where: bonds (distance) C4'-P energy: -15.838 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -20.483 flat angles P-C4'-P energy: -6.827 tors. eta vs tors. theta energy: -1.951 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -108.588400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.588400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.588400 (E_RNA) where: Base-Base interactions energy: -52.671 where: short stacking energy: -44.453 Base-Backbone interact. energy: -0.306 local terms energy: -55.611440 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -14.484 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -1.968 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: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -396.765586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.765586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.765586 (E_RNA) where: Base-Base interactions energy: -266.644 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.075 local terms energy: -130.046372 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -375.044080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.044080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.044080 (E_RNA) where: Base-Base interactions energy: -260.265 where: short stacking energy: -117.948 Base-Backbone interact. energy: -0.003 local terms energy: -114.775793 where: bonds (distance) C4'-P energy: -13.691 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -23.796 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -36.744 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: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -381.137767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.137767 (E_RNA) where: Base-Base interactions energy: -261.087 where: short stacking energy: -112.720 Base-Backbone interact. energy: 0.185 local terms energy: -120.235123 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -22.870 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -36.574 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: 1 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -368.102741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.102741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.102741 (E_RNA) where: Base-Base interactions energy: -251.973 where: short stacking energy: -108.419 Base-Backbone interact. energy: -1.003 local terms energy: -115.126474 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -30.784 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: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -360.141548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.141548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.141548 (E_RNA) where: Base-Base interactions energy: -235.221 where: short stacking energy: -97.802 Base-Backbone interact. energy: -0.076 local terms energy: -124.844329 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -299.244041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.244041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.244041 (E_RNA) where: Base-Base interactions energy: -209.100 where: short stacking energy: -86.975 Base-Backbone interact. energy: -0.048 local terms energy: -90.096219 where: bonds (distance) C4'-P energy: -14.897 bonds (distance) P-C4' energy: -18.440 flat angles C4'-P-C4' energy: -21.719 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -19.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -223.664947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.664947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.664947 (E_RNA) where: Base-Base interactions energy: -135.598 where: short stacking energy: -64.541 Base-Backbone interact. energy: -0.512 local terms energy: -87.555257 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -19.903 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.353564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.353564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.353564 (E_RNA) where: Base-Base interactions energy: -56.141 where: short stacking energy: -33.364 Base-Backbone interact. energy: -0.616 local terms energy: -62.595758 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -14.026 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: 2.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -125.371971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.371971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.371971 (E_RNA) where: Base-Base interactions energy: -52.805 where: short stacking energy: -47.130 Base-Backbone interact. energy: -0.345 local terms energy: -72.222131 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -16.996 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -1.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -110.123639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.123639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.123639 (E_RNA) where: Base-Base interactions energy: -45.177 where: short stacking energy: -43.125 Base-Backbone interact. energy: -0.470 local terms energy: -64.476339 where: bonds (distance) C4'-P energy: -18.637 bonds (distance) P-C4' energy: -13.262 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -11.105 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: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -390.926330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.926330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.926330 (E_RNA) where: Base-Base interactions energy: -262.895 where: short stacking energy: -122.198 Base-Backbone interact. energy: -0.418 local terms energy: -127.613809 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -36.615 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -379.726765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.726765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.726765 (E_RNA) where: Base-Base interactions energy: -254.197 where: short stacking energy: -109.882 Base-Backbone interact. energy: -0.548 local terms energy: -124.982443 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -38.156 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -366.795891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.795891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.795891 (E_RNA) where: Base-Base interactions energy: -253.077 where: short stacking energy: -113.538 Base-Backbone interact. energy: -0.369 local terms energy: -113.349862 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -11.445 tors. eta vs tors. theta energy: -32.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -361.029095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.029095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.029095 (E_RNA) where: Base-Base interactions energy: -246.243 where: short stacking energy: -115.888 Base-Backbone interact. energy: 0.475 local terms energy: -115.261503 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -15.433 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -366.334042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.334042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.334042 (E_RNA) where: Base-Base interactions energy: -244.898 where: short stacking energy: -110.828 Base-Backbone interact. energy: -0.091 local terms energy: -121.345071 where: bonds (distance) C4'-P energy: -17.885 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -38.556 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: 167 Temperature: 1.150000 Total energy: -251.355887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.355887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.355887 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -67.315 Base-Backbone interact. energy: -0.115 local terms energy: -108.352929 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -18.112 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: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -293.061983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.061983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.061983 (E_RNA) where: Base-Base interactions energy: -197.520 where: short stacking energy: -80.548 Base-Backbone interact. energy: -1.014 local terms energy: -94.527497 where: bonds (distance) C4'-P energy: -15.317 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -13.199 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -23.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -117.188352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.188352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.188352 (E_RNA) where: Base-Base interactions energy: -37.727 where: short stacking energy: -27.073 Base-Backbone interact. energy: -0.383 local terms energy: -79.078976 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -14.415 flat angles P-C4'-P energy: -15.709 tors. eta vs tors. theta energy: -1.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -107.409385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.409385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.409385 (E_RNA) where: Base-Base interactions energy: -42.964 where: short stacking energy: -42.964 Base-Backbone interact. energy: -0.174 local terms energy: -64.270974 where: bonds (distance) C4'-P energy: -16.298 bonds (distance) P-C4' energy: -17.361 flat angles C4'-P-C4' energy: -17.719 flat angles P-C4'-P energy: -7.304 tors. eta vs tors. theta energy: -5.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -103.849720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.849720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.849720 (E_RNA) where: Base-Base interactions energy: -39.599 where: short stacking energy: -23.971 Base-Backbone interact. energy: -0.543 local terms energy: -63.707834 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -11.544 flat angles P-C4'-P energy: -4.989 tors. eta vs tors. theta energy: -1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -395.367271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.367271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.367271 (E_RNA) where: Base-Base interactions energy: -263.726 where: short stacking energy: -121.705 Base-Backbone interact. energy: -0.014 local terms energy: -131.626484 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -370.538625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.538625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.538625 (E_RNA) where: Base-Base interactions energy: -255.512 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.001 local terms energy: -115.025558 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -16.205 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -363.473204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.473204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.473204 (E_RNA) where: Base-Base interactions energy: -244.215 where: short stacking energy: -103.876 Base-Backbone interact. energy: -0.168 local terms energy: -119.090222 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -32.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -372.396540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.396540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.396540 (E_RNA) where: Base-Base interactions energy: -246.541 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.180 local terms energy: -125.674830 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -33.923 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: 5, replica: 7 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -371.074656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074656 (E_RNA) where: Base-Base interactions energy: -253.918 where: short stacking energy: -113.638 Base-Backbone interact. energy: -0.002 local terms energy: -117.154627 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -16.667 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: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -243.148872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.148872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.148872 (E_RNA) where: Base-Base interactions energy: -139.245 where: short stacking energy: -62.354 Base-Backbone interact. energy: -0.841 local terms energy: -103.062591 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -14.186 tors. eta vs tors. theta energy: -17.107 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: 3 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -282.562445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.562445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.562445 (E_RNA) where: Base-Base interactions energy: -190.221 where: short stacking energy: -79.101 Base-Backbone interact. energy: 0.907 local terms energy: -93.248484 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -14.015 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -22.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -116.155793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.155793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.155793 (E_RNA) where: Base-Base interactions energy: -37.455 where: short stacking energy: -36.496 Base-Backbone interact. energy: -0.388 local terms energy: -78.313003 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -16.606 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -12.669 tors. eta vs tors. theta energy: -9.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -119.138265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.138265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.138265 (E_RNA) where: Base-Base interactions energy: -47.946 where: short stacking energy: -44.979 Base-Backbone interact. energy: 0.206 local terms energy: -71.397657 where: bonds (distance) C4'-P energy: -21.711 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -16.144 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -2.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -105.441727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.441727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.441727 (E_RNA) where: Base-Base interactions energy: -31.116 where: short stacking energy: -31.116 Base-Backbone interact. energy: -0.175 local terms energy: -74.150292 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -4.823 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: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -383.799011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.799011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.799011 (E_RNA) where: Base-Base interactions energy: -262.612 where: short stacking energy: -115.040 Base-Backbone interact. energy: -0.042 local terms energy: -121.145184 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -386.701956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.701956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.701956 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -119.237 Base-Backbone interact. energy: -0.591 local terms energy: -126.919354 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -25.334 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -37.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -374.355092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.355092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.355092 (E_RNA) where: Base-Base interactions energy: -254.859 where: short stacking energy: -116.231 Base-Backbone interact. energy: -1.694 local terms energy: -117.802421 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -14.564 flat angles C4'-P-C4' energy: -21.731 flat angles P-C4'-P energy: -20.011 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: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -371.257909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.257909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.257909 (E_RNA) where: Base-Base interactions energy: -245.851 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.457 local terms energy: -124.949941 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -35.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -366.870804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.870804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.870804 (E_RNA) where: Base-Base interactions energy: -241.345 where: short stacking energy: -105.491 Base-Backbone interact. energy: -0.633 local terms energy: -124.892753 where: bonds (distance) C4'-P energy: -24.726 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -19.091 tors. eta vs tors. theta energy: -33.512 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: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -283.634633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.634633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.634633 (E_RNA) where: Base-Base interactions energy: -190.915 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.194 local terms energy: -92.525579 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -12.185 tors. eta vs tors. theta energy: -22.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -239.411063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.411063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.411063 (E_RNA) where: Base-Base interactions energy: -142.714 where: short stacking energy: -61.518 Base-Backbone interact. energy: -0.371 local terms energy: -96.325888 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -21.277 flat angles P-C4'-P energy: -12.077 tors. eta vs tors. theta energy: -19.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -129.898335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.898335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.898335 (E_RNA) where: Base-Base interactions energy: -56.903 where: short stacking energy: -56.293 Base-Backbone interact. energy: -0.097 local terms energy: -72.898361 where: bonds (distance) C4'-P energy: -12.408 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -16.843 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -11.526 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: 9, replica: 8 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -109.786301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.786301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.786301 (E_RNA) where: Base-Base interactions energy: -35.275 where: short stacking energy: -29.251 Base-Backbone interact. energy: -0.482 local terms energy: -74.030035 where: bonds (distance) C4'-P energy: -14.674 bonds (distance) P-C4' energy: -24.445 flat angles C4'-P-C4' energy: -20.092 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: 0.093 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: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -116.201869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.201869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.201869 (E_RNA) where: Base-Base interactions energy: -44.787 where: short stacking energy: -35.600 Base-Backbone interact. energy: -0.332 local terms energy: -71.082352 where: bonds (distance) C4'-P energy: -15.847 bonds (distance) P-C4' energy: -18.503 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -10.928 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: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -397.723538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.723538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.723538 (E_RNA) where: Base-Base interactions energy: -268.526 where: short stacking energy: -119.205 Base-Backbone interact. energy: -0.644 local terms energy: -128.553190 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -24.348 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -38.000 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -383.838830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.838830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.838830 (E_RNA) where: Base-Base interactions energy: -255.116 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.221 local terms energy: -128.501288 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.803 flat angles P-C4'-P energy: -20.917 tors. eta vs tors. theta energy: -37.247 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -379.577673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.577673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.577673 (E_RNA) where: Base-Base interactions energy: -261.025 where: short stacking energy: -121.130 Base-Backbone interact. energy: -0.452 local terms energy: -118.100763 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -36.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -366.246323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.246323 (E_RNA) where: Base-Base interactions energy: -249.300 where: short stacking energy: -112.012 Base-Backbone interact. energy: -0.154 local terms energy: -116.792511 where: bonds (distance) C4'-P energy: -16.057 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -34.351 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: 7 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -371.241621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.241621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.241621 (E_RNA) where: Base-Base interactions energy: -256.069 where: short stacking energy: -113.710 Base-Backbone interact. energy: -0.026 local terms energy: -115.146596 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -17.431 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -34.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -268.921388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.921388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.921388 (E_RNA) where: Base-Base interactions energy: -171.304 where: short stacking energy: -76.751 Base-Backbone interact. energy: -0.211 local terms energy: -97.407130 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -21.827 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -14.517 tors. eta vs tors. theta energy: -16.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -236.782430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.782430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.782430 (E_RNA) where: Base-Base interactions energy: -147.568 where: short stacking energy: -76.636 Base-Backbone interact. energy: -0.418 local terms energy: -88.796388 where: bonds (distance) C4'-P energy: -19.018 bonds (distance) P-C4' energy: -17.757 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -14.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -115.127107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.127107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.127107 (E_RNA) where: Base-Base interactions energy: -35.944 where: short stacking energy: -22.985 Base-Backbone interact. energy: -0.321 local terms energy: -78.862123 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -17.615 flat angles P-C4'-P energy: -17.856 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: 9, replica: 8 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -117.810509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.810509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.810509 (E_RNA) where: Base-Base interactions energy: -54.268 where: short stacking energy: -27.690 Base-Backbone interact. energy: -0.264 local terms energy: -63.278227 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -6.441 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: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -108.661832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.661832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.661832 (E_RNA) where: Base-Base interactions energy: -35.225 where: short stacking energy: -35.225 Base-Backbone interact. energy: -0.365 local terms energy: -73.071175 where: bonds (distance) C4'-P energy: -22.468 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -18.331 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: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -390.590605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.590605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.590605 (E_RNA) where: Base-Base interactions energy: -265.068 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.110 local terms energy: -125.412009 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -16.174 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: 2, replica: 10 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -392.997196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.997196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.997196 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -122.641 Base-Backbone interact. energy: -1.364 local terms energy: -126.492045 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -376.452179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452179 (E_RNA) where: Base-Base interactions energy: -259.911 where: short stacking energy: -116.827 Base-Backbone interact. energy: -0.272 local terms energy: -116.268900 where: bonds (distance) C4'-P energy: -17.702 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -24.446 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -33.741 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: 7 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -362.603193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.603193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.603193 (E_RNA) where: Base-Base interactions energy: -237.905 where: short stacking energy: -108.728 Base-Backbone interact. energy: -0.334 local terms energy: -124.364230 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -12.760 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: 5, replica: 4 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -360.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.952442 (E_RNA) where: Base-Base interactions energy: -248.962 where: short stacking energy: -103.670 Base-Backbone interact. energy: -0.261 local terms energy: -111.729870 where: bonds (distance) C4'-P energy: -19.073 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: -28.864 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: 171 Temperature: 1.150000 Total energy: -248.458092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.458092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.458092 (E_RNA) where: Base-Base interactions energy: -154.812 where: short stacking energy: -72.521 Base-Backbone interact. energy: 0.405 local terms energy: -94.051278 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -10.715 tors. eta vs tors. theta energy: -18.624 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: 171 Temperature: 1.200000 Total energy: -257.026307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.026307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.026307 (E_RNA) where: Base-Base interactions energy: -164.049 where: short stacking energy: -72.558 Base-Backbone interact. energy: 1.347 local terms energy: -94.323815 where: bonds (distance) C4'-P energy: -19.545 bonds (distance) P-C4' energy: -21.420 flat angles C4'-P-C4' energy: -18.427 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -16.537 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: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -125.939599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.939599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.939599 (E_RNA) where: Base-Base interactions energy: -49.521 where: short stacking energy: -47.153 Base-Backbone interact. energy: -0.358 local terms energy: -76.060620 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -7.574 tors. eta vs tors. theta energy: -5.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -116.482750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.482750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.482750 (E_RNA) where: Base-Base interactions energy: -51.788 where: short stacking energy: -38.031 Base-Backbone interact. energy: 1.356 local terms energy: -66.050034 where: bonds (distance) C4'-P energy: -14.172 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -16.079 flat angles P-C4'-P energy: -7.111 tors. eta vs tors. theta energy: -5.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -110.925002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.925002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.925002 (E_RNA) where: Base-Base interactions energy: -35.764 where: short stacking energy: -34.598 Base-Backbone interact. energy: -0.401 local terms energy: -74.759917 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -12.274 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -393.591015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.591015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.591015 (E_RNA) where: Base-Base interactions energy: -265.722 where: short stacking energy: -126.297 Base-Backbone interact. energy: -0.483 local terms energy: -127.386076 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -25.599 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -16.617 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: 2, replica: 1 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -390.287247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.287247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.287247 (E_RNA) where: Base-Base interactions energy: -264.429 where: short stacking energy: -127.155 Base-Backbone interact. energy: -0.001 local terms energy: -125.857057 where: bonds (distance) C4'-P energy: -17.573 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -382.867446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867446 (E_RNA) where: Base-Base interactions energy: -260.384 where: short stacking energy: -120.165 Base-Backbone interact. energy: -0.032 local terms energy: -122.451625 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -15.664 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -18.695 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -376.277581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.277581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.277581 (E_RNA) where: Base-Base interactions energy: -258.455 where: short stacking energy: -113.743 Base-Backbone interact. energy: -0.001 local terms energy: -117.821549 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -25.267 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -359.497064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.497064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.497064 (E_RNA) where: Base-Base interactions energy: -244.425 where: short stacking energy: -110.678 Base-Backbone interact. energy: -0.030 local terms energy: -115.042035 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -23.601 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -31.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -236.371474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.371474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.371474 (E_RNA) where: Base-Base interactions energy: -142.986 where: short stacking energy: -74.207 Base-Backbone interact. energy: -0.516 local terms energy: -92.869737 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.653 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -13.355 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: 3 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -266.692045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.692045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.692045 (E_RNA) where: Base-Base interactions energy: -167.066 where: short stacking energy: -79.689 Base-Backbone interact. energy: -0.136 local terms energy: -99.490137 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -19.686 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -19.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -119.736862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.736862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.736862 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -49.986 Base-Backbone interact. energy: 0.017 local terms energy: -69.768109 where: bonds (distance) C4'-P energy: -18.192 bonds (distance) P-C4' energy: -15.457 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -11.043 tors. eta vs tors. theta energy: -8.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -106.961778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.961778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.961778 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -33.420 Base-Backbone interact. energy: 1.473 local terms energy: -65.656405 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -23.861 flat angles C4'-P-C4' energy: -18.094 flat angles P-C4'-P energy: -6.688 tors. eta vs tors. theta energy: 3.256 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: 10, replica: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -112.510819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.510819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.510819 (E_RNA) where: Base-Base interactions energy: -33.919 where: short stacking energy: -30.886 Base-Backbone interact. energy: -0.194 local terms energy: -78.397594 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -21.271 flat angles C4'-P-C4' energy: -18.913 flat angles P-C4'-P energy: -16.994 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: 1, replica: 10 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -389.317391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.317391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.317391 (E_RNA) where: Base-Base interactions energy: -261.698 where: short stacking energy: -116.712 Base-Backbone interact. energy: -0.203 local terms energy: -127.416358 where: bonds (distance) C4'-P energy: -24.521 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.032 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -34.908 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: 1 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -387.022685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.022685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.022685 (E_RNA) where: Base-Base interactions energy: -265.646 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.367 local terms energy: -121.009096 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -35.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -375.649591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.649591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.649591 (E_RNA) where: Base-Base interactions energy: -250.893 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.728 local terms energy: -124.028412 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -25.139 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -37.842 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: 4, replica: 4 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -334.333603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.333603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.333603 (E_RNA) where: Base-Base interactions energy: -223.345 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.200 local terms energy: -110.788705 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -17.985 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -25.481 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -350.988727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.988727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988727 (E_RNA) where: Base-Base interactions energy: -237.987 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.011 local terms energy: -112.990947 where: bonds (distance) C4'-P energy: -17.737 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -292.642986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.642986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.642986 (E_RNA) where: Base-Base interactions energy: -191.952 where: short stacking energy: -100.287 Base-Backbone interact. energy: -0.195 local terms energy: -100.496103 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -21.395 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -25.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -244.401445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.401445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.401445 (E_RNA) where: Base-Base interactions energy: -162.208 where: short stacking energy: -59.269 Base-Backbone interact. energy: -0.412 local terms energy: -81.781861 where: bonds (distance) C4'-P energy: -13.475 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: -13.104 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: 8, replica: 8 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -123.237626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.237626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.237626 (E_RNA) where: Base-Base interactions energy: -52.082 where: short stacking energy: -43.870 Base-Backbone interact. energy: -0.119 local terms energy: -71.037380 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -19.632 flat angles C4'-P-C4' energy: -15.041 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -9.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -109.220104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.220104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.220104 (E_RNA) where: Base-Base interactions energy: -42.394 where: short stacking energy: -36.842 Base-Backbone interact. energy: -0.646 local terms energy: -66.180120 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -12.778 tors. eta vs tors. theta energy: 1.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -104.450782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.450782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.450782 (E_RNA) where: Base-Base interactions energy: -34.849 where: short stacking energy: -32.149 Base-Backbone interact. energy: -0.050 local terms energy: -69.551095 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -17.782 flat angles C4'-P-C4' energy: -10.302 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -0.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -393.154230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.154230 (E_RNA) where: Base-Base interactions energy: -270.495 where: short stacking energy: -116.450 Base-Backbone interact. energy: -1.135 local terms energy: -121.523854 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -386.163410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.163410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.163410 (E_RNA) where: Base-Base interactions energy: -266.264 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.159 local terms energy: -119.741014 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -378.595432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.595432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.595432 (E_RNA) where: Base-Base interactions energy: -260.440 where: short stacking energy: -107.053 Base-Backbone interact. energy: -0.735 local terms energy: -117.419807 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -18.570 tors. eta vs tors. theta energy: -30.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -343.787467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.787467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.787467 (E_RNA) where: Base-Base interactions energy: -229.070 where: short stacking energy: -91.820 Base-Backbone interact. energy: -0.004 local terms energy: -114.713100 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -21.532 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.793 tors. eta vs tors. theta energy: -29.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -289.092800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.092800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.092800 (E_RNA) where: Base-Base interactions energy: -184.442 where: short stacking energy: -85.098 Base-Backbone interact. energy: -0.222 local terms energy: -104.429085 where: bonds (distance) C4'-P energy: -14.506 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -23.160 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: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -342.006128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.006128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.006128 (E_RNA) where: Base-Base interactions energy: -231.586 where: short stacking energy: -99.205 Base-Backbone interact. energy: -0.738 local terms energy: -109.681647 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -25.028 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -303.378716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.378716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.378716 (E_RNA) where: Base-Base interactions energy: -196.255 where: short stacking energy: -83.983 Base-Backbone interact. energy: -0.668 local terms energy: -106.454790 where: bonds (distance) C4'-P energy: -15.687 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -26.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -114.269402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.269402 (E_RNA) where: Base-Base interactions energy: -46.413 where: short stacking energy: -38.010 Base-Backbone interact. energy: -0.560 local terms energy: -67.296958 where: bonds (distance) C4'-P energy: -16.615 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -11.289 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: 9, replica: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -110.449241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.449241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.449241 (E_RNA) where: Base-Base interactions energy: -30.947 where: short stacking energy: -30.947 Base-Backbone interact. energy: -0.737 local terms energy: -78.765064 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -18.707 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 0.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -111.670238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.670238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.670238 (E_RNA) where: Base-Base interactions energy: -37.227 where: short stacking energy: -33.333 Base-Backbone interact. energy: 0.128 local terms energy: -74.571540 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -17.436 tors. eta vs tors. theta energy: -0.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -390.868032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.868032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.868032 (E_RNA) where: Base-Base interactions energy: -267.473 where: short stacking energy: -122.258 Base-Backbone interact. energy: -0.628 local terms energy: -122.767033 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -16.552 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -385.513663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.513663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.513663 (E_RNA) where: Base-Base interactions energy: -263.160 where: short stacking energy: -120.599 Base-Backbone interact. energy: -0.238 local terms energy: -122.115387 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -26.148 flat angles P-C4'-P energy: -15.914 tors. eta vs tors. theta energy: -36.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -373.510178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.510178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.510178 (E_RNA) where: Base-Base interactions energy: -257.462 where: short stacking energy: -106.572 Base-Backbone interact. energy: -0.336 local terms energy: -115.712436 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -31.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -280.061138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.061138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.061138 (E_RNA) where: Base-Base interactions energy: -180.703 where: short stacking energy: -73.525 Base-Backbone interact. energy: 1.161 local terms energy: -100.519325 where: bonds (distance) C4'-P energy: -19.640 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -20.728 flat angles P-C4'-P energy: -15.650 tors. eta vs tors. theta energy: -22.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -331.425492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.425492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.425492 (E_RNA) where: Base-Base interactions energy: -228.972 where: short stacking energy: -95.405 Base-Backbone interact. energy: -0.027 local terms energy: -102.426562 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -10.020 tors. eta vs tors. theta energy: -28.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -353.507817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.507817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.507817 (E_RNA) where: Base-Base interactions energy: -243.326 where: short stacking energy: -108.536 Base-Backbone interact. energy: -0.013 local terms energy: -110.168899 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -294.324227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.324227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.324227 (E_RNA) where: Base-Base interactions energy: -205.804 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.075 local terms energy: -88.444734 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -16.520 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: -21.712 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: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -112.094671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094671 (E_RNA) where: Base-Base interactions energy: -40.642 where: short stacking energy: -23.890 Base-Backbone interact. energy: -0.829 local terms energy: -70.623715 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -14.100 tors. eta vs tors. theta energy: 5.991 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: 2 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -115.277182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.277182 (E_RNA) where: Base-Base interactions energy: -46.363 where: short stacking energy: -40.807 Base-Backbone interact. energy: 0.175 local terms energy: -69.089435 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.427 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -6.225 tors. eta vs tors. theta energy: -3.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -109.928870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.928870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.928870 (E_RNA) where: Base-Base interactions energy: -35.513 where: short stacking energy: -34.272 Base-Backbone interact. energy: -0.414 local terms energy: -74.001610 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -10.816 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -388.591514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591514 (E_RNA) where: Base-Base interactions energy: -264.246 where: short stacking energy: -116.633 Base-Backbone interact. energy: 0.583 local terms energy: -124.928500 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -385.503382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.503382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.503382 (E_RNA) where: Base-Base interactions energy: -258.450 where: short stacking energy: -115.558 Base-Backbone interact. energy: -0.287 local terms energy: -126.765930 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -23.790 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -379.292443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.292443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.292443 (E_RNA) where: Base-Base interactions energy: -256.117 where: short stacking energy: -118.174 Base-Backbone interact. energy: -0.042 local terms energy: -123.133649 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -16.611 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: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -281.595200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.595200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595200 (E_RNA) where: Base-Base interactions energy: -174.663 where: short stacking energy: -76.871 Base-Backbone interact. energy: -0.268 local terms energy: -106.665038 where: bonds (distance) C4'-P energy: -18.127 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.312 tors. eta vs tors. theta energy: -20.755 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: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -352.864154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.864154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.864154 (E_RNA) where: Base-Base interactions energy: -238.740 where: short stacking energy: -101.457 Base-Backbone interact. energy: -0.575 local terms energy: -113.549332 where: bonds (distance) C4'-P energy: -24.019 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -18.991 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -31.390 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -338.211924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.211924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.211924 (E_RNA) where: Base-Base interactions energy: -237.087 where: short stacking energy: -97.361 Base-Backbone interact. energy: -0.182 local terms energy: -100.942265 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -18.615 flat angles P-C4'-P energy: -11.371 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: 7, replica: 5 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -274.074582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.074582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.074582 (E_RNA) where: Base-Base interactions energy: -181.482 where: short stacking energy: -72.872 Base-Backbone interact. energy: -0.221 local terms energy: -92.371528 where: bonds (distance) C4'-P energy: -20.976 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -18.131 flat angles P-C4'-P energy: -14.605 tors. eta vs tors. theta energy: -20.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -126.506513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.506513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.506513 (E_RNA) where: Base-Base interactions energy: -42.244 where: short stacking energy: -36.359 Base-Backbone interact. energy: -0.820 local terms energy: -83.442355 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.597 flat angles C4'-P-C4' energy: -18.678 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -8.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -107.251075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251075 (E_RNA) where: Base-Base interactions energy: -37.854 where: short stacking energy: -32.097 Base-Backbone interact. energy: -0.196 local terms energy: -69.200794 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -21.781 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -0.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -106.484041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.484041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.484041 (E_RNA) where: Base-Base interactions energy: -36.904 where: short stacking energy: -26.188 Base-Backbone interact. energy: -0.183 local terms energy: -69.397171 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -9.467 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: 7 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -393.731733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.731733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.731733 (E_RNA) where: Base-Base interactions energy: -264.804 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.378 local terms energy: -128.549926 where: bonds (distance) C4'-P energy: -24.322 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -18.377 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -389.059661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.059661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.059661 (E_RNA) where: Base-Base interactions energy: -268.842 where: short stacking energy: -115.193 Base-Backbone interact. energy: -0.855 local terms energy: -119.362659 where: bonds (distance) C4'-P energy: -17.947 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -35.337 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: 1 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -383.597222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.597222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.597222 (E_RNA) where: Base-Base interactions energy: -259.071 where: short stacking energy: -113.591 Base-Backbone interact. energy: -0.012 local terms energy: -124.514782 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -15.969 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -377.957031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.957031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957031 (E_RNA) where: Base-Base interactions energy: -251.810 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.024 local terms energy: -126.122681 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.237 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: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -282.337773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.337773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.337773 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -76.802 Base-Backbone interact. energy: 1.094 local terms energy: -106.003222 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -22.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -349.004174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.004174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.004174 (E_RNA) where: Base-Base interactions energy: -235.895 where: short stacking energy: -102.306 Base-Backbone interact. energy: -1.058 local terms energy: -112.050417 where: bonds (distance) C4'-P energy: -20.032 bonds (distance) P-C4' energy: -17.801 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -34.212 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: 5 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -268.104487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.104487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.104487 (E_RNA) where: Base-Base interactions energy: -170.835 where: short stacking energy: -78.262 Base-Backbone interact. energy: -1.979 local terms energy: -95.290203 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -19.269 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.429 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: 6 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -120.524438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.524438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.524438 (E_RNA) where: Base-Base interactions energy: -47.106 where: short stacking energy: -19.973 Base-Backbone interact. energy: -1.396 local terms energy: -72.023198 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.792 flat angles P-C4'-P energy: -13.140 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: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -126.710247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.710247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.710247 (E_RNA) where: Base-Base interactions energy: -54.524 where: short stacking energy: -37.635 Base-Backbone interact. energy: -1.036 local terms energy: -71.150198 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -10.601 tors. eta vs tors. theta energy: 2.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -117.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.079657 (E_RNA) where: Base-Base interactions energy: -46.323 where: short stacking energy: -40.694 Base-Backbone interact. energy: -0.286 local terms energy: -70.471001 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -16.095 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -4.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -398.687910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.687910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.687910 (E_RNA) where: Base-Base interactions energy: -266.692 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.164 local terms energy: -131.832107 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -27.336 flat angles P-C4'-P energy: -17.720 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -384.904228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.904228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.904228 (E_RNA) where: Base-Base interactions energy: -261.348 where: short stacking energy: -116.739 Base-Backbone interact. energy: -0.003 local terms energy: -123.552921 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -383.058660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.058660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.058660 (E_RNA) where: Base-Base interactions energy: -259.685 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.019 local terms energy: -123.354263 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -367.894808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894808 (E_RNA) where: Base-Base interactions energy: -253.926 where: short stacking energy: -116.843 Base-Backbone interact. energy: -0.040 local terms energy: -113.928530 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -15.159 tors. eta vs tors. theta energy: -32.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -344.753570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.753570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.753570 (E_RNA) where: Base-Base interactions energy: -234.609 where: short stacking energy: -112.283 Base-Backbone interact. energy: -0.316 local terms energy: -109.829509 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -27.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -271.123372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.123372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.123372 (E_RNA) where: Base-Base interactions energy: -177.298 where: short stacking energy: -89.436 Base-Backbone interact. energy: -0.332 local terms energy: -93.493395 where: bonds (distance) C4'-P energy: -21.444 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -15.499 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -25.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -257.803811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.803811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.803811 (E_RNA) where: Base-Base interactions energy: -169.371 where: short stacking energy: -68.199 Base-Backbone interact. energy: -0.844 local terms energy: -87.588218 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -20.382 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -17.015 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: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -113.874522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.874522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.874522 (E_RNA) where: Base-Base interactions energy: -41.081 where: short stacking energy: -38.600 Base-Backbone interact. energy: -0.663 local terms energy: -72.130226 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -18.422 flat angles P-C4'-P energy: -11.418 tors. eta vs tors. theta energy: 0.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -116.758518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.758518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.758518 (E_RNA) where: Base-Base interactions energy: -45.783 where: short stacking energy: -43.279 Base-Backbone interact. energy: 1.735 local terms energy: -72.710728 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -18.500 flat angles P-C4'-P energy: -8.032 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: 10, replica: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -117.007248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.007248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.007248 (E_RNA) where: Base-Base interactions energy: -46.212 where: short stacking energy: -46.212 Base-Backbone interact. energy: -0.155 local terms energy: -70.640037 where: bonds (distance) C4'-P energy: -16.153 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -19.733 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -7.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -392.594011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.594011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.594011 (E_RNA) where: Base-Base interactions energy: -264.952 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.004 local terms energy: -127.637737 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -20.681 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -381.454730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454730 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.001 local terms energy: -122.225567 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -18.303 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -363.065328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.065328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.065328 (E_RNA) where: Base-Base interactions energy: -251.108 where: short stacking energy: -108.586 Base-Backbone interact. energy: -0.029 local terms energy: -111.928906 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -21.946 flat angles P-C4'-P energy: -13.827 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: 1 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -377.712711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.712711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.712711 (E_RNA) where: Base-Base interactions energy: -263.934 where: short stacking energy: -108.290 Base-Backbone interact. energy: -0.038 local terms energy: -113.740113 where: bonds (distance) C4'-P energy: -13.703 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -17.892 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: 4 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -355.691822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.691822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.691822 (E_RNA) where: Base-Base interactions energy: -250.758 where: short stacking energy: -110.702 Base-Backbone interact. energy: -0.007 local terms energy: -104.926633 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -17.063 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -12.584 tors. eta vs tors. theta energy: -35.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -307.151906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.151906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.151906 (E_RNA) where: Base-Base interactions energy: -207.318 where: short stacking energy: -92.221 Base-Backbone interact. energy: -0.607 local terms energy: -99.227359 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -13.955 flat angles C4'-P-C4' energy: -17.876 flat angles P-C4'-P energy: -15.603 tors. eta vs tors. theta energy: -27.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -254.858780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.858780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.858780 (E_RNA) where: Base-Base interactions energy: -167.696 where: short stacking energy: -71.258 Base-Backbone interact. energy: -0.955 local terms energy: -86.208192 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -18.466 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -13.386 tors. eta vs tors. theta energy: -16.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -145.149050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.149050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.149050 (E_RNA) where: Base-Base interactions energy: -82.075 where: short stacking energy: -53.433 Base-Backbone interact. energy: 2.002 local terms energy: -65.076127 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -14.729 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -2.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -123.050252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.050252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.050252 (E_RNA) where: Base-Base interactions energy: -48.430 where: short stacking energy: -38.214 Base-Backbone interact. energy: -0.136 local terms energy: -74.484715 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -11.055 flat angles P-C4'-P energy: -12.191 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -105.847780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.847780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.847780 (E_RNA) where: Base-Base interactions energy: -39.400 where: short stacking energy: -24.714 Base-Backbone interact. energy: -0.055 local terms energy: -66.392330 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -9.579 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -391.867412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.867412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.867412 (E_RNA) where: Base-Base interactions energy: -262.162 where: short stacking energy: -124.378 Base-Backbone interact. energy: -0.004 local terms energy: -129.701342 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -380.679893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.679893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.679893 (E_RNA) where: Base-Base interactions energy: -252.869 where: short stacking energy: -108.225 Base-Backbone interact. energy: -0.003 local terms energy: -127.808398 where: bonds (distance) C4'-P energy: -23.646 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -18.024 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: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -382.078045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.078045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.078045 (E_RNA) where: Base-Base interactions energy: -263.236 where: short stacking energy: -111.436 Base-Backbone interact. energy: 0.768 local terms energy: -119.610406 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -22.001 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -16.143 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -363.239116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.239116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.239116 (E_RNA) where: Base-Base interactions energy: -250.149 where: short stacking energy: -111.882 Base-Backbone interact. energy: -0.173 local terms energy: -112.917070 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -25.260 flat angles P-C4'-P energy: -14.626 tors. eta vs tors. theta energy: -31.384 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -374.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.054579 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -118.437 Base-Backbone interact. energy: -0.096 local terms energy: -120.122953 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -35.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -291.545524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.545524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.545524 (E_RNA) where: Base-Base interactions energy: -190.268 where: short stacking energy: -78.637 Base-Backbone interact. energy: -0.992 local terms energy: -100.285383 where: bonds (distance) C4'-P energy: -17.858 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -19.773 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -24.789 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: 3 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -280.096507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.096507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.096507 (E_RNA) where: Base-Base interactions energy: -175.503 where: short stacking energy: -67.993 Base-Backbone interact. energy: -1.057 local terms energy: -103.536936 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -14.536 tors. eta vs tors. theta energy: -16.458 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: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -161.785432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.785432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.785432 (E_RNA) where: Base-Base interactions energy: -81.968 where: short stacking energy: -36.893 Base-Backbone interact. energy: -0.929 local terms energy: -78.888635 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -17.285 flat angles P-C4'-P energy: -2.698 tors. eta vs tors. theta energy: -8.019 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: 8 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -128.457920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.457920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.457920 (E_RNA) where: Base-Base interactions energy: -53.897 where: short stacking energy: -38.170 Base-Backbone interact. energy: 0.029 local terms energy: -74.589571 where: bonds (distance) C4'-P energy: -18.859 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: 1.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -99.908449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.908449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.908449 (E_RNA) where: Base-Base interactions energy: -32.930 where: short stacking energy: -25.959 Base-Backbone interact. energy: -0.350 local terms energy: -66.627594 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -18.213 flat angles P-C4'-P energy: -7.827 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: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -397.262395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.262395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.262395 (E_RNA) where: Base-Base interactions energy: -268.467 where: short stacking energy: -121.677 Base-Backbone interact. energy: -0.287 local terms energy: -128.508893 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.445 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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -380.998795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.998795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.998795 (E_RNA) where: Base-Base interactions energy: -257.047 where: short stacking energy: -110.830 Base-Backbone interact. energy: 0.095 local terms energy: -124.046336 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -384.611685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611685 (E_RNA) where: Base-Base interactions energy: -269.227 where: short stacking energy: -127.421 Base-Backbone interact. energy: -0.024 local terms energy: -115.360768 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.476 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -33.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -369.441011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.441011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.441011 (E_RNA) where: Base-Base interactions energy: -250.261 where: short stacking energy: -112.185 Base-Backbone interact. energy: -0.204 local terms energy: -118.976173 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -358.170062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.170062 (E_RNA) where: Base-Base interactions energy: -241.745 where: short stacking energy: -111.410 Base-Backbone interact. energy: -0.006 local terms energy: -116.418978 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -312.770793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.770793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.770793 (E_RNA) where: Base-Base interactions energy: -204.130 where: short stacking energy: -87.271 Base-Backbone interact. energy: 0.339 local terms energy: -108.979602 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -12.070 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: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -279.261599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.261599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.261599 (E_RNA) where: Base-Base interactions energy: -182.797 where: short stacking energy: -85.205 Base-Backbone interact. energy: 0.703 local terms energy: -97.167561 where: bonds (distance) C4'-P energy: -15.445 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.224 tors. eta vs tors. theta energy: -19.916 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: 8 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -162.399594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.399594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.399594 (E_RNA) where: Base-Base interactions energy: -89.223 where: short stacking energy: -55.331 Base-Backbone interact. energy: -0.233 local terms energy: -72.943549 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -18.146 flat angles P-C4'-P energy: -4.810 tors. eta vs tors. theta energy: -9.036 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: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -115.022683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.022683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.022683 (E_RNA) where: Base-Base interactions energy: -51.662 where: short stacking energy: -42.336 Base-Backbone interact. energy: -0.098 local terms energy: -63.262204 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -16.284 flat angles C4'-P-C4' energy: -17.097 flat angles P-C4'-P energy: -7.968 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -107.582403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.582403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.582403 (E_RNA) where: Base-Base interactions energy: -42.163 where: short stacking energy: -42.163 Base-Backbone interact. energy: 0.404 local terms energy: -65.823128 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -19.778 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -3.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -396.014684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.014684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.014684 (E_RNA) where: Base-Base interactions energy: -268.942 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.634 local terms energy: -126.438622 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.643 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -389.783086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.783086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.783086 (E_RNA) where: Base-Base interactions energy: -259.830 where: short stacking energy: -118.043 Base-Backbone interact. energy: -0.056 local terms energy: -129.897167 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -370.548349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.548349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.548349 (E_RNA) where: Base-Base interactions energy: -255.044 where: short stacking energy: -116.661 Base-Backbone interact. energy: -0.220 local terms energy: -115.284993 where: bonds (distance) C4'-P energy: -21.023 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -25.213 flat angles P-C4'-P energy: -10.918 tors. eta vs tors. theta energy: -33.721 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: 1 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -385.488107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.488107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.488107 (E_RNA) where: Base-Base interactions energy: -255.810 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.080 local terms energy: -129.598908 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -23.339 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -37.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -363.202066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.202066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.202066 (E_RNA) where: Base-Base interactions energy: -254.494 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.093 local terms energy: -108.614841 where: bonds (distance) C4'-P energy: -15.130 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -31.020 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: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -323.645783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.645783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.645783 (E_RNA) where: Base-Base interactions energy: -224.967 where: short stacking energy: -91.395 Base-Backbone interact. energy: -1.465 local terms energy: -97.213391 where: bonds (distance) C4'-P energy: -19.191 bonds (distance) P-C4' energy: -16.018 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -253.747031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.747031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.747031 (E_RNA) where: Base-Base interactions energy: -158.090 where: short stacking energy: -73.599 Base-Backbone interact. energy: -0.333 local terms energy: -95.324384 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -17.338 flat angles C4'-P-C4' energy: -17.297 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -20.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -152.665976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.665976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.665976 (E_RNA) where: Base-Base interactions energy: -91.883 where: short stacking energy: -42.067 Base-Backbone interact. energy: -1.631 local terms energy: -59.151653 where: bonds (distance) C4'-P energy: -17.237 bonds (distance) P-C4' energy: -13.096 flat angles C4'-P-C4' energy: -16.701 flat angles P-C4'-P energy: -13.940 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: 9, replica: 2 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -113.064718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.064718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.064718 (E_RNA) where: Base-Base interactions energy: -39.667 where: short stacking energy: -38.099 Base-Backbone interact. energy: -0.248 local terms energy: -73.148965 where: bonds (distance) C4'-P energy: -15.166 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -14.923 tors. eta vs tors. theta energy: 0.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -121.158450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.158450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.158450 (E_RNA) where: Base-Base interactions energy: -39.950 where: short stacking energy: -36.665 Base-Backbone interact. energy: -0.623 local terms energy: -80.585312 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -11.621 tors. eta vs tors. theta energy: -8.503 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: 1, replica: 9 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -385.065712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.065712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.065712 (E_RNA) where: Base-Base interactions energy: -267.613 where: short stacking energy: -121.947 Base-Backbone interact. energy: -2.686 local terms energy: -114.766394 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.420 flat angles C4'-P-C4' energy: -24.140 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -37.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -384.364435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.364435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.364435 (E_RNA) where: Base-Base interactions energy: -263.157 where: short stacking energy: -121.665 Base-Backbone interact. energy: 0.009 local terms energy: -121.216254 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -22.534 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.727 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: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -379.693998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.693998 (E_RNA) where: Base-Base interactions energy: -255.117 where: short stacking energy: -117.393 Base-Backbone interact. energy: -0.017 local terms energy: -124.560607 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.438 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: 4, replica: 1 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -368.143790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143790 (E_RNA) where: Base-Base interactions energy: -252.940 where: short stacking energy: -111.301 Base-Backbone interact. energy: -0.003 local terms energy: -115.201213 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -21.453 flat angles C4'-P-C4' energy: -27.312 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -33.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -376.648112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.648112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.648112 (E_RNA) where: Base-Base interactions energy: -255.065 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.002 local terms energy: -121.581311 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.000 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -21.680 tors. eta vs tors. theta energy: -36.143 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: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -317.433107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.433107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.433107 (E_RNA) where: Base-Base interactions energy: -220.752 where: short stacking energy: -88.534 Base-Backbone interact. energy: 0.281 local terms energy: -96.962051 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -8.459 tors. eta vs tors. theta energy: -29.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -277.450203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.450203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.450203 (E_RNA) where: Base-Base interactions energy: -185.596 where: short stacking energy: -79.897 Base-Backbone interact. energy: 1.881 local terms energy: -93.734775 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -19.127 flat angles C4'-P-C4' energy: -18.437 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -19.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -119.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.279692 (E_RNA) where: Base-Base interactions energy: -49.670 where: short stacking energy: -36.336 Base-Backbone interact. energy: -0.174 local terms energy: -69.435655 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -20.784 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: -4.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -113.880379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.880379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.880379 (E_RNA) where: Base-Base interactions energy: -38.117 where: short stacking energy: -37.701 Base-Backbone interact. energy: -0.552 local terms energy: -75.211721 where: bonds (distance) C4'-P energy: -12.109 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: -4.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -101.223945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.223945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.223945 (E_RNA) where: Base-Base interactions energy: -33.455 where: short stacking energy: -25.575 Base-Backbone interact. energy: -0.181 local terms energy: -67.588337 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -2.325 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: 184 Temperature: 0.900000 Total energy: -389.849116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.849116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.849116 (E_RNA) where: Base-Base interactions energy: -266.328 where: short stacking energy: -124.698 Base-Backbone interact. energy: -0.006 local terms energy: -123.515258 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -38.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -392.238563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.238563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.238563 (E_RNA) where: Base-Base interactions energy: -270.703 where: short stacking energy: -120.087 Base-Backbone interact. energy: -1.348 local terms energy: -120.187203 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -390.855132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.855132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.855132 (E_RNA) where: Base-Base interactions energy: -264.460 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.652 local terms energy: -125.743011 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -26.462 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -33.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -362.720058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.720058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.720058 (E_RNA) where: Base-Base interactions energy: -250.688 where: short stacking energy: -108.913 Base-Backbone interact. energy: -0.540 local terms energy: -111.491932 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -18.527 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -12.993 tors. eta vs tors. theta energy: -33.511 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: 5, replica: 10 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -366.704577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.704577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.704577 (E_RNA) where: Base-Base interactions energy: -244.263 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.186 local terms energy: -122.255724 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -36.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -338.304562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304562 (E_RNA) where: Base-Base interactions energy: -228.798 where: short stacking energy: -97.217 Base-Backbone interact. energy: -0.257 local terms energy: -109.249631 where: bonds (distance) C4'-P energy: -15.036 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -15.548 tors. eta vs tors. theta energy: -30.463 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: 184 Temperature: 1.200000 Total energy: -297.054487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.054487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.054487 (E_RNA) where: Base-Base interactions energy: -204.238 where: short stacking energy: -82.772 Base-Backbone interact. energy: -0.941 local terms energy: -91.875376 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -15.277 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -19.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -134.330673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.330673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.330673 (E_RNA) where: Base-Base interactions energy: -71.533 where: short stacking energy: -38.196 Base-Backbone interact. energy: -0.127 local terms energy: -62.670225 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -11.740 flat angles P-C4'-P energy: -7.635 tors. eta vs tors. theta energy: -5.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -119.944572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.944572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.944572 (E_RNA) where: Base-Base interactions energy: -53.853 where: short stacking energy: -40.220 Base-Backbone interact. energy: -0.196 local terms energy: -65.895328 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.162 flat angles C4'-P-C4' energy: -11.418 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -4.616 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: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -108.382328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.382328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.382328 (E_RNA) where: Base-Base interactions energy: -29.886 where: short stacking energy: -29.634 Base-Backbone interact. energy: -0.093 local terms energy: -78.403090 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.970 flat angles P-C4'-P energy: -5.540 tors. eta vs tors. theta energy: -2.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -388.606911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.606911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.606911 (E_RNA) where: Base-Base interactions energy: -267.878 where: short stacking energy: -120.623 Base-Backbone interact. energy: -0.004 local terms energy: -120.725470 where: bonds (distance) C4'-P energy: -20.052 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -38.538 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: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -387.483716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.483716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.483716 (E_RNA) where: Base-Base interactions energy: -256.913 where: short stacking energy: -122.181 Base-Backbone interact. energy: -0.043 local terms energy: -130.527817 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -37.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -370.403823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.403823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.403823 (E_RNA) where: Base-Base interactions energy: -252.041 where: short stacking energy: -114.662 Base-Backbone interact. energy: -0.047 local terms energy: -118.316623 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -17.276 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -34.672 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: 10 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -364.522511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.522511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.522511 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.040 local terms energy: -116.424996 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -18.519 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -355.456005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.456005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.456005 (E_RNA) where: Base-Base interactions energy: -236.154 where: short stacking energy: -108.346 Base-Backbone interact. energy: 0.405 local terms energy: -119.707042 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -18.759 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: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -298.767604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.767604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.767604 (E_RNA) where: Base-Base interactions energy: -210.609 where: short stacking energy: -87.690 Base-Backbone interact. energy: -0.065 local terms energy: -88.093223 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -21.284 flat angles P-C4'-P energy: -11.657 tors. eta vs tors. theta energy: -18.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -331.762051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.762051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.762051 (E_RNA) where: Base-Base interactions energy: -230.559 where: short stacking energy: -97.746 Base-Backbone interact. energy: 0.839 local terms energy: -102.041426 where: bonds (distance) C4'-P energy: -20.406 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -22.002 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: 8, replica: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -120.044801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.044801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.044801 (E_RNA) where: Base-Base interactions energy: -36.363 where: short stacking energy: -35.411 Base-Backbone interact. energy: -0.810 local terms energy: -82.872330 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -20.603 flat angles P-C4'-P energy: -10.942 tors. eta vs tors. theta energy: -2.415 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: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -120.406799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.406799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.406799 (E_RNA) where: Base-Base interactions energy: -36.848 where: short stacking energy: -33.047 Base-Backbone interact. energy: -0.212 local terms energy: -83.347460 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -5.292 tors. eta vs tors. theta energy: -12.775 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -111.046321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.046321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.046321 (E_RNA) where: Base-Base interactions energy: -42.999 where: short stacking energy: -35.441 Base-Backbone interact. energy: -0.143 local terms energy: -67.904748 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -13.994 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -4.366 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: 186 Temperature: 0.900000 Total energy: -393.178578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.178578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.178578 (E_RNA) where: Base-Base interactions energy: -263.676 where: short stacking energy: -119.364 Base-Backbone interact. energy: -0.100 local terms energy: -129.402895 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.914 flat angles P-C4'-P energy: -20.610 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: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -391.226819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.226819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.226819 (E_RNA) where: Base-Base interactions energy: -259.343 where: short stacking energy: -115.256 Base-Backbone interact. energy: -0.292 local terms energy: -131.592441 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -380.796209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.796209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.796209 (E_RNA) where: Base-Base interactions energy: -259.139 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.004 local terms energy: -121.653200 where: bonds (distance) C4'-P energy: -16.598 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.515 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: 10 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -367.174283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.174283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.174283 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -108.780 Base-Backbone interact. energy: -0.320 local terms energy: -124.390038 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -25.056 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -350.252381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.252381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.252381 (E_RNA) where: Base-Base interactions energy: -240.106 where: short stacking energy: -99.659 Base-Backbone interact. energy: -0.277 local terms energy: -109.869882 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -30.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -318.775237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.775237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.775237 (E_RNA) where: Base-Base interactions energy: -219.381 where: short stacking energy: -96.940 Base-Backbone interact. energy: -0.001 local terms energy: -99.392720 where: bonds (distance) C4'-P energy: -16.195 bonds (distance) P-C4' energy: -16.627 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -11.815 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: 7, replica: 3 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -302.939556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.939556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.939556 (E_RNA) where: Base-Base interactions energy: -208.213 where: short stacking energy: -83.022 Base-Backbone interact. energy: -0.365 local terms energy: -94.362003 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -15.523 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -18.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -129.695344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.695344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.695344 (E_RNA) where: Base-Base interactions energy: -45.799 where: short stacking energy: -38.921 Base-Backbone interact. energy: -1.007 local terms energy: -82.889304 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -10.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -108.836308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.836308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.836308 (E_RNA) where: Base-Base interactions energy: -38.369 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.111 local terms energy: -70.355892 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -8.307 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: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -106.455219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.455219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.455219 (E_RNA) where: Base-Base interactions energy: -36.357 where: short stacking energy: -34.076 Base-Backbone interact. energy: -1.044 local terms energy: -69.054208 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -13.048 flat angles P-C4'-P energy: -6.845 tors. eta vs tors. theta energy: -2.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -390.472546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.472546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.472546 (E_RNA) where: Base-Base interactions energy: -267.272 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.100 local terms energy: -123.100562 where: bonds (distance) C4'-P energy: -19.015 bonds (distance) P-C4' energy: -21.053 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -35.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -392.959151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.959151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.959151 (E_RNA) where: Base-Base interactions energy: -261.819 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.584 local terms energy: -130.556095 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -38.712 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: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -384.280848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.280848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.280848 (E_RNA) where: Base-Base interactions energy: -260.029 where: short stacking energy: -119.076 Base-Backbone interact. energy: -0.531 local terms energy: -123.720918 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -26.372 flat angles P-C4'-P energy: -17.112 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: 4, replica: 4 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -386.589050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.589050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.589050 (E_RNA) where: Base-Base interactions energy: -259.834 where: short stacking energy: -119.757 Base-Backbone interact. energy: -0.432 local terms energy: -126.322889 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -21.781 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: 5, replica: 10 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -360.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.451837 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -107.822 Base-Backbone interact. energy: -0.276 local terms energy: -106.188423 where: bonds (distance) C4'-P energy: -16.360 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -13.528 tors. eta vs tors. theta energy: -30.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -329.769434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.769434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.769434 (E_RNA) where: Base-Base interactions energy: -236.076 where: short stacking energy: -98.220 Base-Backbone interact. energy: 0.914 local terms energy: -94.607103 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -19.906 flat angles C4'-P-C4' energy: -20.240 flat angles P-C4'-P energy: -13.453 tors. eta vs tors. theta energy: -20.103 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: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -278.534268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.534268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.534268 (E_RNA) where: Base-Base interactions energy: -191.771 where: short stacking energy: -79.316 Base-Backbone interact. energy: -0.623 local terms energy: -86.140374 where: bonds (distance) C4'-P energy: -16.228 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -16.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -121.004841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.004841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.004841 (E_RNA) where: Base-Base interactions energy: -47.601 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.178 local terms energy: -73.226212 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -17.196 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -4.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -114.263026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.263026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.263026 (E_RNA) where: Base-Base interactions energy: -39.137 where: short stacking energy: -35.841 Base-Backbone interact. energy: -0.617 local terms energy: -74.509229 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -13.278 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -1.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -109.851925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.851925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.851925 (E_RNA) where: Base-Base interactions energy: -41.563 where: short stacking energy: -31.657 Base-Backbone interact. energy: -1.620 local terms energy: -66.668626 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -3.118 tors. eta vs tors. theta energy: 4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -391.162800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.162800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.162800 (E_RNA) where: Base-Base interactions energy: -269.834 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.002 local terms energy: -121.326966 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.694 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -378.070726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.070726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.070726 (E_RNA) where: Base-Base interactions energy: -254.266 where: short stacking energy: -109.053 Base-Backbone interact. energy: -0.001 local terms energy: -123.804067 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -355.022226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.022226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.022226 (E_RNA) where: Base-Base interactions energy: -246.076 where: short stacking energy: -106.611 Base-Backbone interact. energy: -0.595 local terms energy: -108.350690 where: bonds (distance) C4'-P energy: -18.289 bonds (distance) P-C4' energy: -19.040 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -11.620 tors. eta vs tors. theta energy: -34.396 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -355.784321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.784321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.784321 (E_RNA) where: Base-Base interactions energy: -238.999 where: short stacking energy: -108.255 Base-Backbone interact. energy: -0.190 local terms energy: -116.595667 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -18.633 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -358.604078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.604078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.604078 (E_RNA) where: Base-Base interactions energy: -239.215 where: short stacking energy: -109.009 Base-Backbone interact. energy: -0.001 local terms energy: -119.388361 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -26.507 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -314.298206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.298206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.298206 (E_RNA) where: Base-Base interactions energy: -216.698 where: short stacking energy: -92.674 Base-Backbone interact. energy: -1.277 local terms energy: -96.322748 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -17.924 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -24.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -286.482009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.482009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.482009 (E_RNA) where: Base-Base interactions energy: -200.369 where: short stacking energy: -81.519 Base-Backbone interact. energy: -0.724 local terms energy: -85.388975 where: bonds (distance) C4'-P energy: -15.074 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -18.745 flat angles P-C4'-P energy: -15.379 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: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -127.454241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.454241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.454241 (E_RNA) where: Base-Base interactions energy: -57.111 where: short stacking energy: -42.137 Base-Backbone interact. energy: 0.266 local terms energy: -70.608725 where: bonds (distance) C4'-P energy: -20.355 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -6.606 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -137.223410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.223410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.223410 (E_RNA) where: Base-Base interactions energy: -64.218 where: short stacking energy: -28.752 Base-Backbone interact. energy: 1.309 local terms energy: -74.314667 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -14.481 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: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -109.785315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.785315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.785315 (E_RNA) where: Base-Base interactions energy: -43.611 where: short stacking energy: -27.472 Base-Backbone interact. energy: -0.359 local terms energy: -65.815535 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -12.615 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -400.778321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.778321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.778321 (E_RNA) where: Base-Base interactions energy: -269.721 where: short stacking energy: -120.895 Base-Backbone interact. energy: -0.301 local terms energy: -130.755403 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -386.083253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.083253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.083253 (E_RNA) where: Base-Base interactions energy: -265.912 where: short stacking energy: -118.032 Base-Backbone interact. energy: -0.008 local terms energy: -120.163830 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -19.957 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: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -370.714011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.714011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.714011 (E_RNA) where: Base-Base interactions energy: -243.874 where: short stacking energy: -111.573 Base-Backbone interact. energy: -0.170 local terms energy: -126.669827 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -34.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -354.186422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.186422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.186422 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -109.558 Base-Backbone interact. energy: -0.435 local terms energy: -112.142969 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -20.381 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -31.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -356.799853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.799853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.799853 (E_RNA) where: Base-Base interactions energy: -242.520 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.528 local terms energy: -113.751698 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -16.219 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -14.800 tors. eta vs tors. theta energy: -34.304 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: 3 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -327.078104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.078104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.078104 (E_RNA) where: Base-Base interactions energy: -221.389 where: short stacking energy: -97.978 Base-Backbone interact. energy: 1.475 local terms energy: -107.164174 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -20.274 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -27.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -283.555000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.555000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.555000 (E_RNA) where: Base-Base interactions energy: -189.244 where: short stacking energy: -85.113 Base-Backbone interact. energy: 0.130 local terms energy: -94.441266 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -24.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -123.186413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.186413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.186413 (E_RNA) where: Base-Base interactions energy: -52.159 where: short stacking energy: -51.682 Base-Backbone interact. energy: -0.250 local terms energy: -70.777004 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -12.751 flat angles C4'-P-C4' energy: -17.950 flat angles P-C4'-P energy: -10.186 tors. eta vs tors. theta energy: -10.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -120.287962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.287962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.287962 (E_RNA) where: Base-Base interactions energy: -54.910 where: short stacking energy: -49.734 Base-Backbone interact. energy: 1.371 local terms energy: -66.748834 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -16.452 flat angles P-C4'-P energy: -0.932 tors. eta vs tors. theta energy: -11.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -139.432768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.432768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.432768 (E_RNA) where: Base-Base interactions energy: -64.651 where: short stacking energy: -33.735 Base-Backbone interact. energy: -0.645 local terms energy: -74.136346 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -14.347 flat angles C4'-P-C4' energy: -21.150 flat angles P-C4'-P energy: -13.072 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: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -395.888708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.888708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.888708 (E_RNA) where: Base-Base interactions energy: -261.302 where: short stacking energy: -120.162 Base-Backbone interact. energy: -1.107 local terms energy: -133.478870 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -26.588 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -386.130802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.130802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.130802 (E_RNA) where: Base-Base interactions energy: -268.493 where: short stacking energy: -118.203 Base-Backbone interact. energy: -0.162 local terms energy: -117.475690 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -356.184941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.184941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.184941 (E_RNA) where: Base-Base interactions energy: -231.181 where: short stacking energy: -104.216 Base-Backbone interact. energy: 0.344 local terms energy: -125.348737 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -376.960628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.960628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.960628 (E_RNA) where: Base-Base interactions energy: -250.206 where: short stacking energy: -115.441 Base-Backbone interact. energy: -1.259 local terms energy: -125.495870 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -370.130207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.130207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.130207 (E_RNA) where: Base-Base interactions energy: -246.357 where: short stacking energy: -114.202 Base-Backbone interact. energy: -0.577 local terms energy: -123.196595 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -14.129 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: 6, replica: 3 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -305.984227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.984227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.984227 (E_RNA) where: Base-Base interactions energy: -225.428 where: short stacking energy: -87.455 Base-Backbone interact. energy: 1.336 local terms energy: -81.891723 where: bonds (distance) C4'-P energy: -9.027 bonds (distance) P-C4' energy: -16.790 flat angles C4'-P-C4' energy: -17.277 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -25.175 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -295.704764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.704764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.704764 (E_RNA) where: Base-Base interactions energy: -195.233 where: short stacking energy: -74.319 Base-Backbone interact. energy: -0.797 local terms energy: -99.674459 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -17.662 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -15.494 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -122.646841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.646841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.646841 (E_RNA) where: Base-Base interactions energy: -50.070 where: short stacking energy: -49.952 Base-Backbone interact. energy: 0.376 local terms energy: -72.952105 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -10.798 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: 9, replica: 6 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -121.035978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.035978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.035978 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -41.498 Base-Backbone interact. energy: -0.359 local terms energy: -78.313134 where: bonds (distance) C4'-P energy: -21.231 bonds (distance) P-C4' energy: -21.683 flat angles C4'-P-C4' energy: -14.418 flat angles P-C4'-P energy: -13.029 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -105.013940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.013940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.013940 (E_RNA) where: Base-Base interactions energy: -37.115 where: short stacking energy: -32.714 Base-Backbone interact. energy: 2.488 local terms energy: -70.386691 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -15.901 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -6.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -388.973457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.973457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.973457 (E_RNA) where: Base-Base interactions energy: -262.103 where: short stacking energy: -124.724 Base-Backbone interact. energy: -0.245 local terms energy: -126.624964 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -26.345 flat angles P-C4'-P energy: -17.410 tors. eta vs tors. theta energy: -35.966 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: 1 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -383.935314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.935314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.935314 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -110.498 Base-Backbone interact. energy: -0.031 local terms energy: -127.567940 where: bonds (distance) C4'-P energy: -23.530 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -26.723 flat angles P-C4'-P energy: -21.020 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: 3, replica: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -358.012050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.012050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.012050 (E_RNA) where: Base-Base interactions energy: -245.545 where: short stacking energy: -109.608 Base-Backbone interact. energy: -0.705 local terms energy: -111.761323 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -11.736 tors. eta vs tors. theta energy: -31.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -355.119724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.119724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.119724 (E_RNA) where: Base-Base interactions energy: -245.502 where: short stacking energy: -113.329 Base-Backbone interact. energy: -0.005 local terms energy: -109.612072 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -10.909 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: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -353.898971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.898971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.898971 (E_RNA) where: Base-Base interactions energy: -245.485 where: short stacking energy: -101.631 Base-Backbone interact. energy: 0.707 local terms energy: -109.120585 where: bonds (distance) C4'-P energy: -20.277 bonds (distance) P-C4' energy: -19.363 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -31.073 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: 5 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -304.912755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.912755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912755 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -81.162 Base-Backbone interact. energy: -0.173 local terms energy: -103.943249 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -20.423 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -25.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -306.332668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.332668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.332668 (E_RNA) where: Base-Base interactions energy: -204.321 where: short stacking energy: -74.123 Base-Backbone interact. energy: -0.548 local terms energy: -101.464314 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -21.141 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -23.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -173.884900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.884900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.884900 (E_RNA) where: Base-Base interactions energy: -94.115 where: short stacking energy: -43.526 Base-Backbone interact. energy: -0.620 local terms energy: -79.149316 where: bonds (distance) C4'-P energy: -19.890 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -16.992 flat angles P-C4'-P energy: -6.451 tors. eta vs tors. theta energy: -10.734 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: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -112.323808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.323808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.323808 (E_RNA) where: Base-Base interactions energy: -51.077 where: short stacking energy: -25.779 Base-Backbone interact. energy: -0.648 local terms energy: -60.598507 where: bonds (distance) C4'-P energy: -21.854 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -17.337 flat angles P-C4'-P energy: -4.871 tors. eta vs tors. theta energy: 4.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -107.721667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.721667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.721667 (E_RNA) where: Base-Base interactions energy: -43.825 where: short stacking energy: -34.020 Base-Backbone interact. energy: -0.172 local terms energy: -63.724476 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -10.187 tors. eta vs tors. theta energy: 2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -392.264071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.264071 (E_RNA) where: Base-Base interactions energy: -270.654 where: short stacking energy: -120.778 Base-Backbone interact. energy: -0.057 local terms energy: -121.553767 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -14.754 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -383.630095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.630095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.630095 (E_RNA) where: Base-Base interactions energy: -260.960 where: short stacking energy: -116.386 Base-Backbone interact. energy: -0.013 local terms energy: -122.657109 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -384.732804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732804 (E_RNA) where: Base-Base interactions energy: -270.927 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.549 local terms energy: -113.257135 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -9.856 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -366.606240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.606240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.606240 (E_RNA) where: Base-Base interactions energy: -247.046 where: short stacking energy: -106.262 Base-Backbone interact. energy: -0.015 local terms energy: -119.544827 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -30.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -373.881424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.881424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.881424 (E_RNA) where: Base-Base interactions energy: -244.832 where: short stacking energy: -108.743 Base-Backbone interact. energy: -2.622 local terms energy: -126.426504 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -33.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -299.624848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.624848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.624848 (E_RNA) where: Base-Base interactions energy: -203.061 where: short stacking energy: -81.283 Base-Backbone interact. energy: -0.132 local terms energy: -96.431329 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -23.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -312.795026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.795026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.795026 (E_RNA) where: Base-Base interactions energy: -211.812 where: short stacking energy: -85.362 Base-Backbone interact. energy: -0.267 local terms energy: -100.715750 where: bonds (distance) C4'-P energy: -18.314 bonds (distance) P-C4' energy: -22.191 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -19.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -128.660018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.660018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.660018 (E_RNA) where: Base-Base interactions energy: -45.911 where: short stacking energy: -42.256 Base-Backbone interact. energy: -0.975 local terms energy: -81.773785 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -20.652 flat angles P-C4'-P energy: -5.989 tors. eta vs tors. theta energy: -7.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -115.374403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.374403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.374403 (E_RNA) where: Base-Base interactions energy: -37.705 where: short stacking energy: -37.414 Base-Backbone interact. energy: 0.049 local terms energy: -77.718816 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -1.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -121.034258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.034258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.034258 (E_RNA) where: Base-Base interactions energy: -53.940 where: short stacking energy: -33.261 Base-Backbone interact. energy: 3.884 local terms energy: -70.978870 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -15.084 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: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -400.245566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.245566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.245566 (E_RNA) where: Base-Base interactions energy: -266.244 where: short stacking energy: -118.698 Base-Backbone interact. energy: -0.003 local terms energy: -133.998256 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -390.332746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.332746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.332746 (E_RNA) where: Base-Base interactions energy: -264.551 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.291 local terms energy: -125.489999 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -26.129 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -34.992 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: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -386.439387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.439387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.439387 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.408 local terms energy: -123.660427 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -34.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -356.333858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.333858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.333858 (E_RNA) where: Base-Base interactions energy: -242.906 where: short stacking energy: -102.572 Base-Backbone interact. energy: -0.141 local terms energy: -113.287260 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -29.769 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: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -365.184496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.184496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.184496 (E_RNA) where: Base-Base interactions energy: -252.913 where: short stacking energy: -107.357 Base-Backbone interact. energy: 0.055 local terms energy: -112.326775 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -31.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -338.188495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.188495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.188495 (E_RNA) where: Base-Base interactions energy: -223.440 where: short stacking energy: -96.032 Base-Backbone interact. energy: -0.206 local terms energy: -114.542597 where: bonds (distance) C4'-P energy: -20.246 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -22.319 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -32.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -291.559710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.559710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.559710 (E_RNA) where: Base-Base interactions energy: -194.850 where: short stacking energy: -75.039 Base-Backbone interact. energy: -1.397 local terms energy: -95.312718 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -17.934 flat angles P-C4'-P energy: -11.792 tors. eta vs tors. theta energy: -22.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -139.375382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.375382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.375382 (E_RNA) where: Base-Base interactions energy: -59.117 where: short stacking energy: -51.210 Base-Backbone interact. energy: -0.139 local terms energy: -80.119468 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -22.877 flat angles P-C4'-P energy: -11.218 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: 9, replica: 6 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -109.355181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.355181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.355181 (E_RNA) where: Base-Base interactions energy: -43.562 where: short stacking energy: -37.680 Base-Backbone interact. energy: 0.111 local terms energy: -65.903960 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -16.255 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: 2.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -123.018423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.018423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.018423 (E_RNA) where: Base-Base interactions energy: -48.869 where: short stacking energy: -36.002 Base-Backbone interact. energy: 0.179 local terms energy: -74.328330 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -16.422 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -2.730 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: 194 Temperature: 0.900000 Total energy: -391.818766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.818766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.818766 (E_RNA) where: Base-Base interactions energy: -272.042 where: short stacking energy: -122.030 Base-Backbone interact. energy: -1.220 local terms energy: -118.557077 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -391.603056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.603056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.603056 (E_RNA) where: Base-Base interactions energy: -270.393 where: short stacking energy: -124.540 Base-Backbone interact. energy: -0.618 local terms energy: -120.591944 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.428 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -16.775 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: 3, replica: 7 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -384.037723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.037723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.037723 (E_RNA) where: Base-Base interactions energy: -258.129 where: short stacking energy: -123.837 Base-Backbone interact. energy: -0.023 local terms energy: -125.886303 where: bonds (distance) C4'-P energy: -21.288 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -372.781462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.781462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.781462 (E_RNA) where: Base-Base interactions energy: -248.094 where: short stacking energy: -109.637 Base-Backbone interact. energy: 0.384 local terms energy: -125.071977 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -359.116468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.116468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.116468 (E_RNA) where: Base-Base interactions energy: -248.609 where: short stacking energy: -106.598 Base-Backbone interact. energy: -0.006 local terms energy: -110.502002 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -34.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -327.347007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.347007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.347007 (E_RNA) where: Base-Base interactions energy: -219.089 where: short stacking energy: -89.758 Base-Backbone interact. energy: -0.085 local terms energy: -108.173221 where: bonds (distance) C4'-P energy: -18.380 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -26.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -301.879000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.879000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.879000 (E_RNA) where: Base-Base interactions energy: -201.655 where: short stacking energy: -91.884 Base-Backbone interact. energy: -0.112 local terms energy: -100.112558 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -10.865 tors. eta vs tors. theta energy: -23.777 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: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -120.617424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.617424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.617424 (E_RNA) where: Base-Base interactions energy: -49.787 where: short stacking energy: -44.214 Base-Backbone interact. energy: -0.331 local terms energy: -70.499101 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -12.739 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -18.801 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: 9, replica: 2 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -115.308321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.308321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.308321 (E_RNA) where: Base-Base interactions energy: -54.913 where: short stacking energy: -46.900 Base-Backbone interact. energy: -0.589 local terms energy: -59.806631 where: bonds (distance) C4'-P energy: -18.085 bonds (distance) P-C4' energy: -19.609 flat angles C4'-P-C4' energy: -13.030 flat angles P-C4'-P energy: -3.153 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -119.785857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.785857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.785857 (E_RNA) where: Base-Base interactions energy: -50.861 where: short stacking energy: -44.577 Base-Backbone interact. energy: -0.327 local terms energy: -68.597962 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -15.572 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -1.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -391.252575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.252575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.252575 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -118.051 Base-Backbone interact. energy: -0.000 local terms energy: -127.147408 where: bonds (distance) C4'-P energy: -24.637 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -35.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -395.942739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.942739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.942739 (E_RNA) where: Base-Base interactions energy: -268.319 where: short stacking energy: -120.266 Base-Backbone interact. energy: -1.691 local terms energy: -125.931989 where: bonds (distance) C4'-P energy: -22.506 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -36.148 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: 1 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -380.155503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.155503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.155503 (E_RNA) where: Base-Base interactions energy: -257.245 where: short stacking energy: -121.364 Base-Backbone interact. energy: -0.409 local terms energy: -122.501929 where: bonds (distance) C4'-P energy: -19.872 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -369.449672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.449672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.449672 (E_RNA) where: Base-Base interactions energy: -255.492 where: short stacking energy: -114.701 Base-Backbone interact. energy: -0.398 local terms energy: -113.560011 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -33.260 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -379.625413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.625413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.625413 (E_RNA) where: Base-Base interactions energy: -255.294 where: short stacking energy: -119.601 Base-Backbone interact. energy: -0.290 local terms energy: -124.041064 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -324.495673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.495673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.495673 (E_RNA) where: Base-Base interactions energy: -216.316 where: short stacking energy: -90.198 Base-Backbone interact. energy: -0.010 local terms energy: -108.169520 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -20.847 flat angles P-C4'-P energy: -15.110 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: 5 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -302.532915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.532915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.532915 (E_RNA) where: Base-Base interactions energy: -203.228 where: short stacking energy: -83.384 Base-Backbone interact. energy: -0.897 local terms energy: -98.407349 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -17.449 flat angles P-C4'-P energy: -10.828 tors. eta vs tors. theta energy: -23.489 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: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -146.595612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.595612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.595612 (E_RNA) where: Base-Base interactions energy: -74.841 where: short stacking energy: -32.260 Base-Backbone interact. energy: -0.850 local terms energy: -70.904580 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -17.595 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -139.205921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.205921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.205921 (E_RNA) where: Base-Base interactions energy: -60.159 where: short stacking energy: -51.721 Base-Backbone interact. energy: -0.252 local terms energy: -78.794284 where: bonds (distance) C4'-P energy: -16.127 bonds (distance) P-C4' energy: -22.727 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -8.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -109.075685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.075685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.075685 (E_RNA) where: Base-Base interactions energy: -44.166 where: short stacking energy: -44.166 Base-Backbone interact. energy: -0.172 local terms energy: -64.737769 where: bonds (distance) C4'-P energy: -10.567 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -20.538 flat angles P-C4'-P energy: -4.875 tors. eta vs tors. theta energy: -9.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -396.494320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.494320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.494320 (E_RNA) where: Base-Base interactions energy: -263.747 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.138 local terms energy: -132.609435 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -387.612411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.612411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.612411 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.007 local terms energy: -125.838132 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -16.431 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: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -379.374469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.374469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.374469 (E_RNA) where: Base-Base interactions energy: -254.604 where: short stacking energy: -113.680 Base-Backbone interact. energy: -0.031 local terms energy: -124.740235 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -26.373 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -33.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -366.908706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.908706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.908706 (E_RNA) where: Base-Base interactions energy: -244.627 where: short stacking energy: -114.648 Base-Backbone interact. energy: -0.152 local terms energy: -122.128903 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -34.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -361.245698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.245698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.245698 (E_RNA) where: Base-Base interactions energy: -250.226 where: short stacking energy: -115.569 Base-Backbone interact. energy: -0.969 local terms energy: -110.050863 where: bonds (distance) C4'-P energy: -16.549 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -321.163137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.163137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.163137 (E_RNA) where: Base-Base interactions energy: -219.114 where: short stacking energy: -97.127 Base-Backbone interact. energy: -0.029 local terms energy: -102.020576 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -18.897 flat angles P-C4'-P energy: -16.484 tors. eta vs tors. theta energy: -24.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -284.710703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.710703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.710703 (E_RNA) where: Base-Base interactions energy: -186.375 where: short stacking energy: -89.812 Base-Backbone interact. energy: -0.608 local terms energy: -97.728266 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -17.528 flat angles P-C4'-P energy: -12.101 tors. eta vs tors. theta energy: -30.296 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: 8 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -161.397204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.397204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.397204 (E_RNA) where: Base-Base interactions energy: -79.021 where: short stacking energy: -35.422 Base-Backbone interact. energy: -0.781 local terms energy: -81.596065 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -20.369 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -5.833 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: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -126.804339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.804339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.804339 (E_RNA) where: Base-Base interactions energy: -44.712 where: short stacking energy: -38.481 Base-Backbone interact. energy: -0.331 local terms energy: -81.761220 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -22.047 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -149.790537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.790537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.790537 (E_RNA) where: Base-Base interactions energy: -72.750 where: short stacking energy: -36.156 Base-Backbone interact. energy: -0.151 local terms energy: -76.889304 where: bonds (distance) C4'-P energy: -18.750 bonds (distance) P-C4' energy: -20.583 flat angles C4'-P-C4' energy: -20.285 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -2.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -399.161855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.161855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.161855 (E_RNA) where: Base-Base interactions energy: -271.962 where: short stacking energy: -126.329 Base-Backbone interact. energy: -0.176 local terms energy: -127.024033 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -387.455682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.455682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.455682 (E_RNA) where: Base-Base interactions energy: -265.479 where: short stacking energy: -117.161 Base-Backbone interact. energy: 0.169 local terms energy: -122.145167 where: bonds (distance) C4'-P energy: -25.422 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -34.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -374.321459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.321459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.321459 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -112.918 Base-Backbone interact. energy: -0.029 local terms energy: -127.940494 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -20.415 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: 4, replica: 9 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -368.097459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.097459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.097459 (E_RNA) where: Base-Base interactions energy: -250.904 where: short stacking energy: -111.055 Base-Backbone interact. energy: -0.017 local terms energy: -117.176646 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -31.805 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: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -370.591124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.591124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.591124 (E_RNA) where: Base-Base interactions energy: -252.115 where: short stacking energy: -113.590 Base-Backbone interact. energy: -0.008 local terms energy: -118.468263 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -25.531 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -307.781770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.781770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.781770 (E_RNA) where: Base-Base interactions energy: -202.529 where: short stacking energy: -92.202 Base-Backbone interact. energy: -0.344 local terms energy: -104.908654 where: bonds (distance) C4'-P energy: -12.362 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -23.962 flat angles P-C4'-P energy: -12.134 tors. eta vs tors. theta energy: -30.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -315.331816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.331816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.331816 (E_RNA) where: Base-Base interactions energy: -211.254 where: short stacking energy: -82.105 Base-Backbone interact. energy: -0.085 local terms energy: -103.992627 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -29.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -139.457129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.457129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.457129 (E_RNA) where: Base-Base interactions energy: -56.614 where: short stacking energy: -32.006 Base-Backbone interact. energy: -2.036 local terms energy: -80.807828 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -19.512 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -7.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -128.520416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.520416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.520416 (E_RNA) where: Base-Base interactions energy: -49.212 where: short stacking energy: -49.212 Base-Backbone interact. energy: -0.021 local terms energy: -79.287849 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -14.937 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -6.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -104.308302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.308302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.308302 (E_RNA) where: Base-Base interactions energy: -42.965 where: short stacking energy: -33.232 Base-Backbone interact. energy: 1.637 local terms energy: -62.980238 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -18.400 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: 4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -388.820108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.820108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.820108 (E_RNA) where: Base-Base interactions energy: -264.834 where: short stacking energy: -119.339 Base-Backbone interact. energy: -0.280 local terms energy: -123.707002 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.598 flat angles C4'-P-C4' energy: -24.220 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -37.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -388.815958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.815958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.815958 (E_RNA) where: Base-Base interactions energy: -258.486 where: short stacking energy: -121.385 Base-Backbone interact. energy: -0.670 local terms energy: -129.659628 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -26.414 flat angles P-C4'-P energy: -19.302 tors. eta vs tors. theta energy: -39.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -384.771655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.771655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.771655 (E_RNA) where: Base-Base interactions energy: -252.294 where: short stacking energy: -107.672 Base-Backbone interact. energy: -0.511 local terms energy: -131.965711 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -19.182 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -372.911550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.911550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911550 (E_RNA) where: Base-Base interactions energy: -260.996 where: short stacking energy: -115.330 Base-Backbone interact. energy: -0.652 local terms energy: -111.263583 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -17.508 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -14.784 tors. eta vs tors. theta energy: -32.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -307.478564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.478564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.478564 (E_RNA) where: Base-Base interactions energy: -211.075 where: short stacking energy: -88.243 Base-Backbone interact. energy: -0.026 local terms energy: -96.376901 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -26.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -350.829277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.829277 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -98.333 Base-Backbone interact. energy: -0.018 local terms energy: -112.603395 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -34.535 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -296.854184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.854184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.854184 (E_RNA) where: Base-Base interactions energy: -202.569 where: short stacking energy: -78.732 Base-Backbone interact. energy: -0.237 local terms energy: -94.047756 where: bonds (distance) C4'-P energy: -19.734 bonds (distance) P-C4' energy: -22.476 flat angles C4'-P-C4' energy: -18.651 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -19.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -157.638853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.638853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.638853 (E_RNA) where: Base-Base interactions energy: -89.227 where: short stacking energy: -58.691 Base-Backbone interact. energy: 0.132 local terms energy: -68.544251 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -20.682 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -9.849 tors. eta vs tors. theta energy: -11.331 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: 2 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -107.969504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.969504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.969504 (E_RNA) where: Base-Base interactions energy: -48.192 where: short stacking energy: -46.332 Base-Backbone interact. energy: -0.779 local terms energy: -58.998255 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -14.753 flat angles C4'-P-C4' energy: -11.392 flat angles P-C4'-P energy: -9.410 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: 10, replica: 6 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.005083 (E_RNA) where: Base-Base interactions energy: -50.316 where: short stacking energy: -36.343 Base-Backbone interact. energy: -0.051 local terms energy: -63.638470 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -12.646 flat angles P-C4'-P energy: -5.153 tors. eta vs tors. theta energy: -2.848 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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -397.377825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.377825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.377825 (E_RNA) where: Base-Base interactions energy: -273.132 where: short stacking energy: -120.789 Base-Backbone interact. energy: -0.085 local terms energy: -124.161394 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -33.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -387.213063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.213063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.213063 (E_RNA) where: Base-Base interactions energy: -259.137 where: short stacking energy: -119.899 Base-Backbone interact. energy: -0.478 local terms energy: -127.598398 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -25.622 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -373.581327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.581327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.581327 (E_RNA) where: Base-Base interactions energy: -255.319 where: short stacking energy: -111.624 Base-Backbone interact. energy: -0.004 local terms energy: -118.258373 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -371.096076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.096076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.096076 (E_RNA) where: Base-Base interactions energy: -245.751 where: short stacking energy: -104.603 Base-Backbone interact. energy: -0.004 local terms energy: -125.340571 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -18.915 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: 5, replica: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -291.783472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.783472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.783472 (E_RNA) where: Base-Base interactions energy: -181.916 where: short stacking energy: -75.478 Base-Backbone interact. energy: -0.528 local terms energy: -109.339472 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -24.447 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -21.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -355.516229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.516229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.516229 (E_RNA) where: Base-Base interactions energy: -244.549 where: short stacking energy: -107.052 Base-Backbone interact. energy: -0.490 local terms energy: -110.477117 where: bonds (distance) C4'-P energy: -17.755 bonds (distance) P-C4' energy: -15.160 flat angles C4'-P-C4' energy: -24.714 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -35.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -304.181558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.181558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.181558 (E_RNA) where: Base-Base interactions energy: -202.644 where: short stacking energy: -80.088 Base-Backbone interact. energy: -0.001 local terms energy: -101.536766 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -16.994 tors. eta vs tors. theta energy: -22.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -115.508849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.508849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.508849 (E_RNA) where: Base-Base interactions energy: -31.774 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.152 local terms energy: -83.583101 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -2.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -108.659104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.659104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.659104 (E_RNA) where: Base-Base interactions energy: -49.298 where: short stacking energy: -30.952 Base-Backbone interact. energy: 1.189 local terms energy: -60.549277 where: bonds (distance) C4'-P energy: -17.011 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -11.528 flat angles P-C4'-P energy: -10.588 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -114.828155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.828155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.828155 (E_RNA) where: Base-Base interactions energy: -43.866 where: short stacking energy: -39.219 Base-Backbone interact. energy: -0.913 local terms energy: -70.048542 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -22.323 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -8.066 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: 1, replica: 1 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -396.380408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.380408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.380408 (E_RNA) where: Base-Base interactions energy: -278.692 where: short stacking energy: -118.617 Base-Backbone interact. energy: -0.617 local terms energy: -117.071747 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.408 flat angles P-C4'-P energy: -16.638 tors. eta vs tors. theta energy: -38.164 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: 7 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -387.005784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.005784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.005784 (E_RNA) where: Base-Base interactions energy: -254.631 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.258 local terms energy: -132.116008 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -35.742 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: 9 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -373.022772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.022772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.022772 (E_RNA) where: Base-Base interactions energy: -255.506 where: short stacking energy: -116.721 Base-Backbone interact. energy: -0.010 local terms energy: -117.506576 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -374.420994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.420994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.420994 (E_RNA) where: Base-Base interactions energy: -249.123 where: short stacking energy: -116.722 Base-Backbone interact. energy: -0.003 local terms energy: -125.295040 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -16.681 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: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -338.852254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.852254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.852254 (E_RNA) where: Base-Base interactions energy: -227.955 where: short stacking energy: -103.378 Base-Backbone interact. energy: 1.411 local terms energy: -112.308158 where: bonds (distance) C4'-P energy: -18.583 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -30.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -274.213209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.213209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.213209 (E_RNA) where: Base-Base interactions energy: -183.025 where: short stacking energy: -77.637 Base-Backbone interact. energy: -0.303 local terms energy: -90.884981 where: bonds (distance) C4'-P energy: -13.958 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -18.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -132.888324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.888324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.888324 (E_RNA) where: Base-Base interactions energy: -49.245 where: short stacking energy: -49.245 Base-Backbone interact. energy: -0.133 local terms energy: -83.510104 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -19.083 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -10.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -284.600916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.600916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.600916 (E_RNA) where: Base-Base interactions energy: -195.583 where: short stacking energy: -76.355 Base-Backbone interact. energy: -0.117 local terms energy: -88.900935 where: bonds (distance) C4'-P energy: -17.760 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -12.865 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -23.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -114.596932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.596932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.596932 (E_RNA) where: Base-Base interactions energy: -46.505 where: short stacking energy: -40.533 Base-Backbone interact. energy: -0.261 local terms energy: -67.830184 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -6.384 tors. eta vs tors. theta energy: 0.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -121.203146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.203146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.203146 (E_RNA) where: Base-Base interactions energy: -43.787 where: short stacking energy: -37.912 Base-Backbone interact. energy: -0.143 local terms energy: -77.273102 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -11.027 tors. eta vs tors. theta energy: -4.503 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: 1, replica: 1 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -390.517809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.517809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.517809 (E_RNA) where: Base-Base interactions energy: -260.930 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.590 local terms energy: -128.997628 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -375.940972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.940972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.940972 (E_RNA) where: Base-Base interactions energy: -253.413 where: short stacking energy: -114.290 Base-Backbone interact. energy: -1.070 local terms energy: -121.457784 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.848 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -383.375180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.375180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.375180 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -119.668 Base-Backbone interact. energy: -0.101 local terms energy: -121.651593 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -14.935 flat angles C4'-P-C4' energy: -24.834 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -355.923038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.923038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.923038 (E_RNA) where: Base-Base interactions energy: -246.465 where: short stacking energy: -106.627 Base-Backbone interact. energy: -0.042 local terms energy: -109.415803 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -20.045 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -30.020 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: 10 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -363.650604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.650604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.650604 (E_RNA) where: Base-Base interactions energy: -237.575 where: short stacking energy: -108.784 Base-Backbone interact. energy: -0.006 local terms energy: -126.069103 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -268.664101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.664101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.664101 (E_RNA) where: Base-Base interactions energy: -171.383 where: short stacking energy: -87.886 Base-Backbone interact. energy: -0.606 local terms energy: -96.674851 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -123.872052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.872052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.872052 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -41.280 Base-Backbone interact. energy: 0.761 local terms energy: -78.555446 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -22.736 flat angles C4'-P-C4' energy: -20.343 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -272.158907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.158907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.158907 (E_RNA) where: Base-Base interactions energy: -181.390 where: short stacking energy: -79.108 Base-Backbone interact. energy: -0.301 local terms energy: -90.468072 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -12.510 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -14.559 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: 6 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -109.276838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.276838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.276838 (E_RNA) where: Base-Base interactions energy: -47.302 where: short stacking energy: -30.511 Base-Backbone interact. energy: -0.519 local terms energy: -61.456173 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -22.154 flat angles P-C4'-P energy: -7.671 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: 10, replica: 2 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -116.224635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.224635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.224635 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -32.160 Base-Backbone interact. energy: -0.412 local terms energy: -66.348630 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -18.148 flat angles P-C4'-P energy: -12.288 tors. eta vs tors. theta energy: 7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -388.620565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.620565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620565 (E_RNA) where: Base-Base interactions energy: -257.090 where: short stacking energy: -120.609 Base-Backbone interact. energy: -0.597 local terms energy: -130.933342 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -24.017 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -38.784 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: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -389.928994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.928994 (E_RNA) where: Base-Base interactions energy: -273.105 where: short stacking energy: -119.288 Base-Backbone interact. energy: 1.417 local terms energy: -118.240996 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -382.863725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.863725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863725 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -121.804 Base-Backbone interact. energy: -1.404 local terms energy: -120.593725 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -369.085212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.085212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.085212 (E_RNA) where: Base-Base interactions energy: -246.276 where: short stacking energy: -115.290 Base-Backbone interact. energy: -0.001 local terms energy: -122.808142 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -362.518697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.518697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.518697 (E_RNA) where: Base-Base interactions energy: -244.981 where: short stacking energy: -106.961 Base-Backbone interact. energy: -0.009 local terms energy: -117.529138 where: bonds (distance) C4'-P energy: -20.109 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -290.440165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.440165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.440165 (E_RNA) where: Base-Base interactions energy: -199.170 where: short stacking energy: -78.159 Base-Backbone interact. energy: -0.343 local terms energy: -90.926625 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -16.988 flat angles C4'-P-C4' energy: -17.156 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -18.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -263.893949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.893949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.893949 (E_RNA) where: Base-Base interactions energy: -166.787 where: short stacking energy: -76.652 Base-Backbone interact. energy: -0.099 local terms energy: -97.007831 where: bonds (distance) C4'-P energy: -23.484 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -20.031 flat angles P-C4'-P energy: -10.119 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -122.342537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.342537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.342537 (E_RNA) where: Base-Base interactions energy: -48.400 where: short stacking energy: -44.611 Base-Backbone interact. energy: -0.461 local terms energy: -73.481554 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -13.907 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -1.661 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: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -123.297774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.297774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.297774 (E_RNA) where: Base-Base interactions energy: -48.090 where: short stacking energy: -34.954 Base-Backbone interact. energy: -0.163 local terms energy: -75.044471 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -16.202 flat angles P-C4'-P energy: -8.964 tors. eta vs tors. theta energy: -7.015 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: 6 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -111.778049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.778049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.778049 (E_RNA) where: Base-Base interactions energy: -36.837 where: short stacking energy: -24.011 Base-Backbone interact. energy: -1.129 local terms energy: -73.811839 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -10.556 tors. eta vs tors. theta energy: -0.731 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: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -388.812939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.812939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.812939 (E_RNA) where: Base-Base interactions energy: -265.599 where: short stacking energy: -117.914 Base-Backbone interact. energy: -2.400 local terms energy: -120.813667 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -17.560 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -389.766135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.766135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.766135 (E_RNA) where: Base-Base interactions energy: -268.062 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.002 local terms energy: -121.701846 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -25.515 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -382.664474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.664474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.664474 (E_RNA) where: Base-Base interactions energy: -259.847 where: short stacking energy: -116.280 Base-Backbone interact. energy: 0.201 local terms energy: -123.019157 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -24.535 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -372.238746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.238746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.238746 (E_RNA) where: Base-Base interactions energy: -256.587 where: short stacking energy: -116.270 Base-Backbone interact. energy: 0.286 local terms energy: -115.937890 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -36.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -363.957870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.957870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.957870 (E_RNA) where: Base-Base interactions energy: -243.985 where: short stacking energy: -113.739 Base-Backbone interact. energy: -0.002 local terms energy: -119.971713 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -33.315 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: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -297.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.260687 (E_RNA) where: Base-Base interactions energy: -195.142 where: short stacking energy: -83.042 Base-Backbone interact. energy: -0.409 local terms energy: -101.709549 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -21.982 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -22.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -261.730067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.730067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.730067 (E_RNA) where: Base-Base interactions energy: -171.772 where: short stacking energy: -76.439 Base-Backbone interact. energy: -0.095 local terms energy: -89.863890 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -18.675 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: 8 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -120.103517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.103517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.103517 (E_RNA) where: Base-Base interactions energy: -30.713 where: short stacking energy: -30.813 Base-Backbone interact. energy: -0.215 local terms energy: -89.175911 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -20.579 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -7.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -113.118432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.118432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.118432 (E_RNA) where: Base-Base interactions energy: -38.372 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.239 local terms energy: -74.507469 where: bonds (distance) C4'-P energy: -17.168 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -10.639 tors. eta vs tors. theta energy: -3.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -125.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.775927 (E_RNA) where: Base-Base interactions energy: -59.706 where: short stacking energy: -37.752 Base-Backbone interact. energy: -0.834 local terms energy: -65.236095 where: bonds (distance) C4'-P energy: -15.322 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -10.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -382.417088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.417088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.417088 (E_RNA) where: Base-Base interactions energy: -258.907 where: short stacking energy: -113.645 Base-Backbone interact. energy: -0.355 local terms energy: -123.155557 where: bonds (distance) C4'-P energy: -25.072 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -15.337 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: 2, replica: 1 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -374.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.695260 (E_RNA) where: Base-Base interactions energy: -245.328 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.146 local terms energy: -129.221162 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -21.101 tors. eta vs tors. theta energy: -33.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -383.051096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.051096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.051096 (E_RNA) where: Base-Base interactions energy: -261.315 where: short stacking energy: -118.803 Base-Backbone interact. energy: -0.507 local terms energy: -121.228898 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -371.342024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.342024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.342024 (E_RNA) where: Base-Base interactions energy: -250.180 where: short stacking energy: -108.142 Base-Backbone interact. energy: -0.103 local terms energy: -121.058764 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -351.209975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.209975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.209975 (E_RNA) where: Base-Base interactions energy: -236.392 where: short stacking energy: -102.300 Base-Backbone interact. energy: 1.302 local terms energy: -116.120550 where: bonds (distance) C4'-P energy: -25.943 bonds (distance) P-C4' energy: -25.180 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -17.930 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -299.673268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.673268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.673268 (E_RNA) where: Base-Base interactions energy: -195.851 where: short stacking energy: -84.886 Base-Backbone interact. energy: 0.598 local terms energy: -104.420682 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -25.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -291.527792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.527792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.527792 (E_RNA) where: Base-Base interactions energy: -196.513 where: short stacking energy: -77.036 Base-Backbone interact. energy: -0.188 local terms energy: -94.826503 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -22.416 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -21.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -126.165721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.165721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.165721 (E_RNA) where: Base-Base interactions energy: -57.043 where: short stacking energy: -44.577 Base-Backbone interact. energy: -1.697 local terms energy: -67.425556 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -17.530 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -2.442 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: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -127.322396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.322396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.322396 (E_RNA) where: Base-Base interactions energy: -63.273 where: short stacking energy: -37.893 Base-Backbone interact. energy: 2.415 local terms energy: -66.464582 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -15.029 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -103.904619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.904619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.904619 (E_RNA) where: Base-Base interactions energy: -38.870 where: short stacking energy: -35.431 Base-Backbone interact. energy: 1.992 local terms energy: -67.026207 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -19.696 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: 0.010 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: 9 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -391.768109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.768109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.768109 (E_RNA) where: Base-Base interactions energy: -270.268 where: short stacking energy: -117.194 Base-Backbone interact. energy: -0.284 local terms energy: -121.216708 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -19.160 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -18.768 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -388.281562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.281562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.281562 (E_RNA) where: Base-Base interactions energy: -263.420 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.281 local terms energy: -124.579866 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.769 flat angles C4'-P-C4' energy: -26.687 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -37.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -372.115179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115179 (E_RNA) where: Base-Base interactions energy: -260.250 where: short stacking energy: -114.023 Base-Backbone interact. energy: -0.022 local terms energy: -111.843457 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -35.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -378.587901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.587901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.587901 (E_RNA) where: Base-Base interactions energy: -262.680 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.503 local terms energy: -115.404733 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -363.196646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.196646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.196646 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -120.219 Base-Backbone interact. energy: -0.017 local terms energy: -116.307952 where: bonds (distance) C4'-P energy: -13.752 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -38.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -286.004121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.004121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.004121 (E_RNA) where: Base-Base interactions energy: -192.234 where: short stacking energy: -89.837 Base-Backbone interact. energy: -0.010 local terms energy: -93.759934 where: bonds (distance) C4'-P energy: -17.171 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -18.421 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -21.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -250.773290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.773290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.773290 (E_RNA) where: Base-Base interactions energy: -163.676 where: short stacking energy: -69.458 Base-Backbone interact. energy: -0.102 local terms energy: -86.995594 where: bonds (distance) C4'-P energy: -10.976 bonds (distance) P-C4' energy: -19.689 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -11.000 tors. eta vs tors. theta energy: -20.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -159.905386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.905386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.905386 (E_RNA) where: Base-Base interactions energy: -89.324 where: short stacking energy: -45.367 Base-Backbone interact. energy: -0.527 local terms energy: -70.054849 where: bonds (distance) C4'-P energy: -15.475 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -6.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -115.472095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.472095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.472095 (E_RNA) where: Base-Base interactions energy: -33.752 where: short stacking energy: -33.752 Base-Backbone interact. energy: -1.151 local terms energy: -80.568301 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -18.120 flat angles P-C4'-P energy: -17.538 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -105.605952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.605952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.605952 (E_RNA) where: Base-Base interactions energy: -44.382 where: short stacking energy: -44.382 Base-Backbone interact. energy: 0.249 local terms energy: -61.473077 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -11.409 flat angles P-C4'-P energy: -4.897 tors. eta vs tors. theta energy: -6.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -395.685410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.685410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.685410 (E_RNA) where: Base-Base interactions energy: -275.531 where: short stacking energy: -121.984 Base-Backbone interact. energy: 0.741 local terms energy: -120.895503 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -21.301 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -388.179959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.179959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.179959 (E_RNA) where: Base-Base interactions energy: -263.965 where: short stacking energy: -120.548 Base-Backbone interact. energy: -0.042 local terms energy: -124.172622 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.738 flat angles P-C4'-P energy: -22.194 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: 3, replica: 4 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -385.940464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940464 (E_RNA) where: Base-Base interactions energy: -263.214 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.613 local terms energy: -122.113944 where: bonds (distance) C4'-P energy: -22.310 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -367.022311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.022311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.022311 (E_RNA) where: Base-Base interactions energy: -241.331 where: short stacking energy: -112.359 Base-Backbone interact. energy: -0.011 local terms energy: -125.680502 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -361.455532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.455532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.455532 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -107.938 Base-Backbone interact. energy: -0.172 local terms energy: -116.706223 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -22.445 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -31.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -286.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.341951 (E_RNA) where: Base-Base interactions energy: -179.758 where: short stacking energy: -81.874 Base-Backbone interact. energy: -0.127 local terms energy: -106.456909 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -30.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -232.828151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.828151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.828151 (E_RNA) where: Base-Base interactions energy: -152.195 where: short stacking energy: -60.796 Base-Backbone interact. energy: -0.625 local terms energy: -80.008248 where: bonds (distance) C4'-P energy: -10.596 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -12.463 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: 8, replica: 6 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -138.621062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.621062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.621062 (E_RNA) where: Base-Base interactions energy: -68.547 where: short stacking energy: -39.553 Base-Backbone interact. energy: -0.153 local terms energy: -69.920405 where: bonds (distance) C4'-P energy: -22.968 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -8.727 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: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -122.864308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.864308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.864308 (E_RNA) where: Base-Base interactions energy: -47.806 where: short stacking energy: -27.779 Base-Backbone interact. energy: -0.354 local terms energy: -74.705151 where: bonds (distance) C4'-P energy: -15.534 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.893 flat angles P-C4'-P energy: -11.015 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: 10, replica: 8 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -103.208562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.208562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.208562 (E_RNA) where: Base-Base interactions energy: -27.803 where: short stacking energy: -27.707 Base-Backbone interact. energy: 0.658 local terms energy: -76.063707 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.830 tors. eta vs tors. theta energy: -3.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -393.926984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.926984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.926984 (E_RNA) where: Base-Base interactions energy: -265.383 where: short stacking energy: -125.927 Base-Backbone interact. energy: -0.007 local terms energy: -128.537211 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -35.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -386.023711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.023711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.023711 (E_RNA) where: Base-Base interactions energy: -265.025 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.934 local terms energy: -120.064495 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -30.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -374.567625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.567625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.567625 (E_RNA) where: Base-Base interactions energy: -255.278 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.042 local terms energy: -119.247230 where: bonds (distance) C4'-P energy: -19.433 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: -29.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -374.553802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.553802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.553802 (E_RNA) where: Base-Base interactions energy: -261.814 where: short stacking energy: -115.451 Base-Backbone interact. energy: -0.041 local terms energy: -112.698621 where: bonds (distance) C4'-P energy: -16.354 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -14.401 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: 5, replica: 1 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -370.766398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.766398 (E_RNA) where: Base-Base interactions energy: -251.535 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.624 local terms energy: -118.607560 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -18.118 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -36.116 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -289.992245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.992245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.992245 (E_RNA) where: Base-Base interactions energy: -189.589 where: short stacking energy: -86.792 Base-Backbone interact. energy: -0.694 local terms energy: -99.709836 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -18.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -230.710290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.710290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.710290 (E_RNA) where: Base-Base interactions energy: -148.900 where: short stacking energy: -60.363 Base-Backbone interact. energy: -0.524 local terms energy: -81.285989 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -19.043 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -11.086 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: 6 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -135.348324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.348324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.348324 (E_RNA) where: Base-Base interactions energy: -57.971 where: short stacking energy: -44.972 Base-Backbone interact. energy: -0.778 local terms energy: -76.599037 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -12.398 flat angles P-C4'-P energy: -10.279 tors. eta vs tors. theta energy: -8.205 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: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -112.539095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.539095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.539095 (E_RNA) where: Base-Base interactions energy: -45.339 where: short stacking energy: -45.339 Base-Backbone interact. energy: -0.318 local terms energy: -66.882335 where: bonds (distance) C4'-P energy: -10.491 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -12.720 tors. eta vs tors. theta energy: -5.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -113.472240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.472240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.472240 (E_RNA) where: Base-Base interactions energy: -46.872 where: short stacking energy: -41.999 Base-Backbone interact. energy: -0.913 local terms energy: -65.687899 where: bonds (distance) C4'-P energy: -11.007 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -20.799 flat angles P-C4'-P energy: -10.037 tors. eta vs tors. theta energy: -3.725 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: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -390.549988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.549988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.549988 (E_RNA) where: Base-Base interactions energy: -270.961 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.099 local terms energy: -119.489685 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -386.819413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.819413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.819413 (E_RNA) where: Base-Base interactions energy: -264.590 where: short stacking energy: -114.709 Base-Backbone interact. energy: 0.449 local terms energy: -122.677835 where: bonds (distance) C4'-P energy: -22.254 bonds (distance) P-C4' energy: -19.272 flat angles C4'-P-C4' energy: -22.101 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -38.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -379.539199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.539199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.539199 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.294 local terms energy: -124.468587 where: bonds (distance) C4'-P energy: -22.604 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -16.265 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: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -374.426736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.426736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.426736 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -119.162 Base-Backbone interact. energy: 0.634 local terms energy: -117.398123 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -17.488 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.073 tors. eta vs tors. theta energy: -38.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -368.697014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.697014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.697014 (E_RNA) where: Base-Base interactions energy: -249.423 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.143 local terms energy: -119.130474 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -17.042 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -35.537 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: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -289.343987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.343987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.343987 (E_RNA) where: Base-Base interactions energy: -189.581 where: short stacking energy: -78.080 Base-Backbone interact. energy: -0.388 local terms energy: -99.374939 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -13.894 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: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -220.990655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.990655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.990655 (E_RNA) where: Base-Base interactions energy: -139.668 where: short stacking energy: -67.654 Base-Backbone interact. energy: -0.305 local terms energy: -81.017837 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -13.017 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -13.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -145.393758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.393758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.393758 (E_RNA) where: Base-Base interactions energy: -66.509 where: short stacking energy: -55.008 Base-Backbone interact. energy: -0.116 local terms energy: -78.767896 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -9.545 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: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -113.315085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.315085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.315085 (E_RNA) where: Base-Base interactions energy: -34.888 where: short stacking energy: -35.232 Base-Backbone interact. energy: -0.228 local terms energy: -78.198984 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -17.422 flat angles P-C4'-P energy: -9.696 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -113.358379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.358379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.358379 (E_RNA) where: Base-Base interactions energy: -33.433 where: short stacking energy: -25.376 Base-Backbone interact. energy: -0.393 local terms energy: -79.531983 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -6.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -396.373326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.373326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.373326 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -118.788 Base-Backbone interact. energy: -0.468 local terms energy: -128.745113 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -25.809 flat angles P-C4'-P energy: -18.815 tors. eta vs tors. theta energy: -36.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -379.181321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.181321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.181321 (E_RNA) where: Base-Base interactions energy: -255.523 where: short stacking energy: -119.673 Base-Backbone interact. energy: -0.679 local terms energy: -122.978603 where: bonds (distance) C4'-P energy: -15.273 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -20.530 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: 3, replica: 9 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -377.485536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.485536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.485536 (E_RNA) where: Base-Base interactions energy: -258.067 where: short stacking energy: -114.655 Base-Backbone interact. energy: -0.001 local terms energy: -119.417523 where: bonds (distance) C4'-P energy: -19.865 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -366.028777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.028777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.028777 (E_RNA) where: Base-Base interactions energy: -244.361 where: short stacking energy: -104.359 Base-Backbone interact. energy: -0.802 local terms energy: -120.865588 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -14.190 tors. eta vs tors. theta energy: -35.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -364.320365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.320365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.320365 (E_RNA) where: Base-Base interactions energy: -250.866 where: short stacking energy: -112.157 Base-Backbone interact. energy: -0.041 local terms energy: -113.413129 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -20.818 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -34.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -300.829664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.829664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.829664 (E_RNA) where: Base-Base interactions energy: -195.826 where: short stacking energy: -87.448 Base-Backbone interact. energy: -0.171 local terms energy: -104.832820 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -20.536 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -28.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -232.791598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.791598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.791598 (E_RNA) where: Base-Base interactions energy: -139.744 where: short stacking energy: -70.683 Base-Backbone interact. energy: 1.616 local terms energy: -94.663729 where: bonds (distance) C4'-P energy: -19.991 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -20.975 flat angles P-C4'-P energy: -14.449 tors. eta vs tors. theta energy: -17.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -122.050458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.050458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.050458 (E_RNA) where: Base-Base interactions energy: -45.033 where: short stacking energy: -45.033 Base-Backbone interact. energy: -0.124 local terms energy: -76.893505 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -15.422 flat angles P-C4'-P energy: -10.445 tors. eta vs tors. theta energy: -3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -117.424325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424325 (E_RNA) where: Base-Base interactions energy: -33.267 where: short stacking energy: -33.267 Base-Backbone interact. energy: -0.135 local terms energy: -84.022936 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -19.979 flat angles P-C4'-P energy: -8.157 tors. eta vs tors. theta energy: -6.665 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: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -111.731375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.731375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.731375 (E_RNA) where: Base-Base interactions energy: -41.664 where: short stacking energy: -40.543 Base-Backbone interact. energy: 2.785 local terms energy: -72.851695 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.438 flat angles C4'-P-C4' energy: -18.538 flat angles P-C4'-P energy: -12.020 tors. eta vs tors. theta energy: -2.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -394.344048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.344048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.344048 (E_RNA) where: Base-Base interactions energy: -267.236 where: short stacking energy: -122.604 Base-Backbone interact. energy: -0.051 local terms energy: -127.056300 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -23.784 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -382.372563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.372563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.372563 (E_RNA) where: Base-Base interactions energy: -257.965 where: short stacking energy: -118.527 Base-Backbone interact. energy: -0.009 local terms energy: -124.398995 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -19.775 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -376.074914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.074914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.074914 (E_RNA) where: Base-Base interactions energy: -269.637 where: short stacking energy: -119.021 Base-Backbone interact. energy: -1.040 local terms energy: -105.398740 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -21.368 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -31.305 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: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -374.921630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.921630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.921630 (E_RNA) where: Base-Base interactions energy: -258.016 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.329 local terms energy: -116.576988 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -34.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -355.230550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.230550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.230550 (E_RNA) where: Base-Base interactions energy: -252.131 where: short stacking energy: -113.198 Base-Backbone interact. energy: -1.085 local terms energy: -102.014339 where: bonds (distance) C4'-P energy: -11.444 bonds (distance) P-C4' energy: -16.260 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: -32.915 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -316.117520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.117520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.117520 (E_RNA) where: Base-Base interactions energy: -211.270 where: short stacking energy: -90.755 Base-Backbone interact. energy: -0.633 local terms energy: -104.214573 where: bonds (distance) C4'-P energy: -19.234 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -22.531 flat angles P-C4'-P energy: -10.913 tors. eta vs tors. theta energy: -28.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -231.018447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.018447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.018447 (E_RNA) where: Base-Base interactions energy: -138.326 where: short stacking energy: -66.414 Base-Backbone interact. energy: -0.117 local terms energy: -92.575425 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -20.939 flat angles P-C4'-P energy: -9.562 tors. eta vs tors. theta energy: -16.276 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: 6 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -128.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.145798 (E_RNA) where: Base-Base interactions energy: -49.183 where: short stacking energy: -35.801 Base-Backbone interact. energy: 0.117 local terms energy: -79.079981 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -15.703 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -7.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -105.925813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.925813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.925813 (E_RNA) where: Base-Base interactions energy: -46.837 where: short stacking energy: -40.147 Base-Backbone interact. energy: -0.304 local terms energy: -58.785461 where: bonds (distance) C4'-P energy: -11.680 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -11.181 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -106.330075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.330075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.330075 (E_RNA) where: Base-Base interactions energy: -41.697 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.764 local terms energy: -63.868171 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -14.813 flat angles C4'-P-C4' energy: -17.225 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: 1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -391.189584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.189584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.189584 (E_RNA) where: Base-Base interactions energy: -264.395 where: short stacking energy: -119.143 Base-Backbone interact. energy: -2.313 local terms energy: -124.481564 where: bonds (distance) C4'-P energy: -22.742 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -18.626 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: 1 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -392.985819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.985819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.985819 (E_RNA) where: Base-Base interactions energy: -271.826 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.005 local terms energy: -121.155620 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -15.626 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -39.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -374.279417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.279417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.279417 (E_RNA) where: Base-Base interactions energy: -253.731 where: short stacking energy: -106.733 Base-Backbone interact. energy: -1.307 local terms energy: -119.242034 where: bonds (distance) C4'-P energy: -16.300 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -36.980 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: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -363.754949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.754949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.754949 (E_RNA) where: Base-Base interactions energy: -251.251 where: short stacking energy: -114.127 Base-Backbone interact. energy: -0.771 local terms energy: -111.732962 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.872 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -17.434 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: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -369.882191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.882191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.882191 (E_RNA) where: Base-Base interactions energy: -257.608 where: short stacking energy: -116.222 Base-Backbone interact. energy: -2.402 local terms energy: -109.871426 where: bonds (distance) C4'-P energy: -15.134 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -34.690 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: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -329.202245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.202245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.202245 (E_RNA) where: Base-Base interactions energy: -220.706 where: short stacking energy: -102.129 Base-Backbone interact. energy: -0.009 local terms energy: -108.487258 where: bonds (distance) C4'-P energy: -16.471 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.903 tors. eta vs tors. theta energy: -28.578 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: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -264.186111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.186111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.186111 (E_RNA) where: Base-Base interactions energy: -170.549 where: short stacking energy: -71.170 Base-Backbone interact. energy: -0.038 local terms energy: -93.598386 where: bonds (distance) C4'-P energy: -17.395 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -19.841 flat angles P-C4'-P energy: -16.465 tors. eta vs tors. theta energy: -20.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -120.693439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.693439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.693439 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -44.429 Base-Backbone interact. energy: 0.072 local terms energy: -74.359918 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -22.731 flat angles C4'-P-C4' energy: -18.451 flat angles P-C4'-P energy: -10.148 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -119.261072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.261072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.261072 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -45.294 Base-Backbone interact. energy: 0.415 local terms energy: -66.108338 where: bonds (distance) C4'-P energy: -14.307 bonds (distance) P-C4' energy: -19.551 flat angles C4'-P-C4' energy: -17.081 flat angles P-C4'-P energy: -8.490 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -106.341080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.341080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.341080 (E_RNA) where: Base-Base interactions energy: -33.590 where: short stacking energy: -29.687 Base-Backbone interact. energy: -0.564 local terms energy: -72.187413 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -12.346 tors. eta vs tors. theta energy: -1.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -392.865714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.865714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.865714 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -117.723 Base-Backbone interact. energy: -0.018 local terms energy: -126.876509 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -36.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -381.842030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.842030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.842030 (E_RNA) where: Base-Base interactions energy: -260.138 where: short stacking energy: -115.685 Base-Backbone interact. energy: -0.720 local terms energy: -120.984225 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -33.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -370.755443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.755443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755443 (E_RNA) where: Base-Base interactions energy: -248.008 where: short stacking energy: -103.808 Base-Backbone interact. energy: -0.153 local terms energy: -122.594449 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -16.124 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: 4, replica: 4 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -375.528999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.528999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.528999 (E_RNA) where: Base-Base interactions energy: -255.172 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.423 local terms energy: -119.934091 where: bonds (distance) C4'-P energy: -17.310 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -314.680777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.680777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.680777 (E_RNA) where: Base-Base interactions energy: -209.188 where: short stacking energy: -89.539 Base-Backbone interact. energy: -0.737 local terms energy: -104.756079 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -10.827 tors. eta vs tors. theta energy: -27.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -349.572504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.572504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.572504 (E_RNA) where: Base-Base interactions energy: -228.264 where: short stacking energy: -101.072 Base-Backbone interact. energy: 1.412 local terms energy: -122.720757 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -22.683 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -32.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -228.214452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.214452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.214452 (E_RNA) where: Base-Base interactions energy: -145.137 where: short stacking energy: -67.418 Base-Backbone interact. energy: -1.028 local terms energy: -82.050038 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -9.521 tors. eta vs tors. theta energy: -10.752 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -133.762291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.762291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.762291 (E_RNA) where: Base-Base interactions energy: -60.051 where: short stacking energy: -49.489 Base-Backbone interact. energy: -0.081 local terms energy: -73.629906 where: bonds (distance) C4'-P energy: -11.502 bonds (distance) P-C4' energy: -16.974 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -9.669 tors. eta vs tors. theta energy: -10.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -123.815204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.815204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.815204 (E_RNA) where: Base-Base interactions energy: -51.145 where: short stacking energy: -30.540 Base-Backbone interact. energy: -0.786 local terms energy: -71.884188 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -18.751 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -5.338 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -126.962807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.962807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.962807 (E_RNA) where: Base-Base interactions energy: -43.726 where: short stacking energy: -35.227 Base-Backbone interact. energy: 0.295 local terms energy: -83.531676 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -21.597 flat angles P-C4'-P energy: -11.535 tors. eta vs tors. theta energy: -10.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -394.946072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.946072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.946072 (E_RNA) where: Base-Base interactions energy: -265.709 where: short stacking energy: -123.329 Base-Backbone interact. energy: -1.323 local terms energy: -127.914335 where: bonds (distance) C4'-P energy: -21.232 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -27.729 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -37.958 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: 9 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -375.413364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.413364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.413364 (E_RNA) where: Base-Base interactions energy: -254.637 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.007 local terms energy: -120.770223 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -22.424 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -17.199 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -385.409311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.409311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.409311 (E_RNA) where: Base-Base interactions energy: -271.420 where: short stacking energy: -120.674 Base-Backbone interact. energy: -0.000 local terms energy: -113.989299 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -12.843 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -375.359366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.359366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.359366 (E_RNA) where: Base-Base interactions energy: -261.583 where: short stacking energy: -120.464 Base-Backbone interact. energy: -0.280 local terms energy: -113.496687 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.510 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -313.941335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.941335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.941335 (E_RNA) where: Base-Base interactions energy: -198.753 where: short stacking energy: -95.487 Base-Backbone interact. energy: -0.181 local terms energy: -115.008019 where: bonds (distance) C4'-P energy: -26.233 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -10.655 tors. eta vs tors. theta energy: -26.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -310.251894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.251894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.251894 (E_RNA) where: Base-Base interactions energy: -209.302 where: short stacking energy: -88.159 Base-Backbone interact. energy: -0.091 local terms energy: -100.859185 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -14.197 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -25.393 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: 213 Temperature: 1.200000 Total energy: -231.517882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.517882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.517882 (E_RNA) where: Base-Base interactions energy: -142.857 where: short stacking energy: -66.355 Base-Backbone interact. energy: -0.110 local terms energy: -88.551226 where: bonds (distance) C4'-P energy: -13.731 bonds (distance) P-C4' energy: -20.765 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -14.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -163.607263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.607263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.607263 (E_RNA) where: Base-Base interactions energy: -85.488 where: short stacking energy: -44.688 Base-Backbone interact. energy: 0.937 local terms energy: -79.056253 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -15.442 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -120.541804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.541804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.541804 (E_RNA) where: Base-Base interactions energy: -45.483 where: short stacking energy: -30.621 Base-Backbone interact. energy: -0.595 local terms energy: -74.462931 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -23.484 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.272 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -119.196120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.196120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.196120 (E_RNA) where: Base-Base interactions energy: -43.448 where: short stacking energy: -43.448 Base-Backbone interact. energy: -0.150 local terms energy: -75.597432 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -7.323 tors. eta vs tors. theta energy: -8.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -395.826588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.826588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.826588 (E_RNA) where: Base-Base interactions energy: -268.738 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.470 local terms energy: -126.618123 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -22.055 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -36.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -380.999549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.999549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.999549 (E_RNA) where: Base-Base interactions energy: -256.729 where: short stacking energy: -110.690 Base-Backbone interact. energy: -0.003 local terms energy: -124.267257 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -374.226387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.226387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.226387 (E_RNA) where: Base-Base interactions energy: -253.611 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.003 local terms energy: -120.611546 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -369.987156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.987156 (E_RNA) where: Base-Base interactions energy: -251.653 where: short stacking energy: -113.883 Base-Backbone interact. energy: -0.088 local terms energy: -118.246041 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -16.424 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: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -311.841405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.841405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.841405 (E_RNA) where: Base-Base interactions energy: -206.379 where: short stacking energy: -86.038 Base-Backbone interact. energy: -0.678 local terms energy: -104.784553 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -23.225 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -23.137 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: 6, replica: 3 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -304.912904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.912904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.912904 (E_RNA) where: Base-Base interactions energy: -205.285 where: short stacking energy: -92.098 Base-Backbone interact. energy: -0.407 local terms energy: -99.220887 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -8.473 tors. eta vs tors. theta energy: -29.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -237.488755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.488755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.488755 (E_RNA) where: Base-Base interactions energy: -155.776 where: short stacking energy: -71.424 Base-Backbone interact. energy: 1.321 local terms energy: -83.034404 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -17.704 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -11.496 tors. eta vs tors. theta energy: -16.373 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: 8 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -141.327685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.327685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.327685 (E_RNA) where: Base-Base interactions energy: -75.013 where: short stacking energy: -41.846 Base-Backbone interact. energy: -0.222 local terms energy: -66.092136 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -15.970 flat angles C4'-P-C4' energy: -19.606 flat angles P-C4'-P energy: -8.869 tors. eta vs tors. theta energy: -3.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -122.761900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.761900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.761900 (E_RNA) where: Base-Base interactions energy: -48.895 where: short stacking energy: -45.396 Base-Backbone interact. energy: -0.197 local terms energy: -73.670557 where: bonds (distance) C4'-P energy: -16.434 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -8.165 tors. eta vs tors. theta energy: -7.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -100.481266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.481266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.481266 (E_RNA) where: Base-Base interactions energy: -26.664 where: short stacking energy: -26.636 Base-Backbone interact. energy: -0.169 local terms energy: -73.648242 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -13.815 flat angles P-C4'-P energy: -11.859 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: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -397.135838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.135838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135838 (E_RNA) where: Base-Base interactions energy: -265.079 where: short stacking energy: -123.803 Base-Backbone interact. energy: -0.234 local terms energy: -131.823124 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -24.216 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -22.565 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: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -384.584028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.584028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.584028 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -119.784 Base-Backbone interact. energy: 0.188 local terms energy: -121.270890 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -36.628 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: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -386.302559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.302559 (E_RNA) where: Base-Base interactions energy: -265.905 where: short stacking energy: -121.651 Base-Backbone interact. energy: -0.001 local terms energy: -120.396806 where: bonds (distance) C4'-P energy: -17.849 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -356.256188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.256188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.256188 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -108.281 Base-Backbone interact. energy: -0.006 local terms energy: -113.830564 where: bonds (distance) C4'-P energy: -17.096 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -25.182 flat angles P-C4'-P energy: -15.870 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: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -325.992472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.992472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.992472 (E_RNA) where: Base-Base interactions energy: -209.787 where: short stacking energy: -84.016 Base-Backbone interact. energy: -0.831 local terms energy: -115.374479 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -31.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -295.990216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.990216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.990216 (E_RNA) where: Base-Base interactions energy: -185.574 where: short stacking energy: -78.881 Base-Backbone interact. energy: -0.661 local terms energy: -109.755092 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -18.860 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: 7, replica: 5 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -249.775646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.775646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.775646 (E_RNA) where: Base-Base interactions energy: -169.306 where: short stacking energy: -67.675 Base-Backbone interact. energy: -1.318 local terms energy: -79.151035 where: bonds (distance) C4'-P energy: -9.641 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -14.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -124.191695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.191695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.191695 (E_RNA) where: Base-Base interactions energy: -47.183 where: short stacking energy: -28.460 Base-Backbone interact. energy: 0.371 local terms energy: -77.379332 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -19.324 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: -3.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -128.291375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.291375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.291375 (E_RNA) where: Base-Base interactions energy: -50.239 where: short stacking energy: -34.314 Base-Backbone interact. energy: 1.801 local terms energy: -79.853755 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -16.282 flat angles P-C4'-P energy: -8.687 tors. eta vs tors. theta energy: -6.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -124.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.063145 (E_RNA) where: Base-Base interactions energy: -50.619 where: short stacking energy: -49.981 Base-Backbone interact. energy: -0.277 local terms energy: -73.166968 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -16.408 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -8.507 tors. eta vs tors. theta energy: -3.051 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: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -392.484282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.484282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.484282 (E_RNA) where: Base-Base interactions energy: -261.285 where: short stacking energy: -119.093 Base-Backbone interact. energy: -0.612 local terms energy: -130.587068 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.033 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -39.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -390.753957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.753957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.753957 (E_RNA) where: Base-Base interactions energy: -264.941 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.002 local terms energy: -125.810912 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -378.065276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.065276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.065276 (E_RNA) where: Base-Base interactions energy: -254.955 where: short stacking energy: -110.372 Base-Backbone interact. energy: -0.107 local terms energy: -123.004087 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -32.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -372.818982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.818982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.818982 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -108.488 Base-Backbone interact. energy: -0.065 local terms energy: -116.908651 where: bonds (distance) C4'-P energy: -17.552 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -14.607 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -321.804802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.804802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.804802 (E_RNA) where: Base-Base interactions energy: -207.506 where: short stacking energy: -95.159 Base-Backbone interact. energy: -0.266 local terms energy: -114.031993 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -22.396 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -26.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -307.678820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.678820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.678820 (E_RNA) where: Base-Base interactions energy: -206.894 where: short stacking energy: -88.252 Base-Backbone interact. energy: -0.600 local terms energy: -100.184675 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -18.195 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -261.492451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.492451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.492451 (E_RNA) where: Base-Base interactions energy: -164.638 where: short stacking energy: -82.721 Base-Backbone interact. energy: -0.190 local terms energy: -96.664710 where: bonds (distance) C4'-P energy: -15.826 bonds (distance) P-C4' energy: -24.704 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -23.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -110.667733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.667733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.667733 (E_RNA) where: Base-Base interactions energy: -38.702 where: short stacking energy: -38.702 Base-Backbone interact. energy: -1.874 local terms energy: -70.092217 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -19.080 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -1.276 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: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -119.323813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.323813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.323813 (E_RNA) where: Base-Base interactions energy: -56.401 where: short stacking energy: -35.953 Base-Backbone interact. energy: -0.584 local terms energy: -62.338512 where: bonds (distance) C4'-P energy: -18.876 bonds (distance) P-C4' energy: -19.460 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -6.385 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: 10, replica: 8 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -110.279269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.279269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.279269 (E_RNA) where: Base-Base interactions energy: -30.600 where: short stacking energy: -28.036 Base-Backbone interact. energy: -0.095 local terms energy: -79.584419 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -18.586 flat angles P-C4'-P energy: -12.641 tors. eta vs tors. theta energy: 1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -395.140915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.140915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.140915 (E_RNA) where: Base-Base interactions energy: -268.848 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.092 local terms energy: -126.200780 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.302 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -389.043864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.043864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.043864 (E_RNA) where: Base-Base interactions energy: -267.618 where: short stacking energy: -119.987 Base-Backbone interact. energy: -1.268 local terms energy: -120.158715 where: bonds (distance) C4'-P energy: -21.351 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -21.634 tors. eta vs tors. theta energy: -32.617 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: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -379.122535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.122535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.122535 (E_RNA) where: Base-Base interactions energy: -269.564 where: short stacking energy: -121.806 Base-Backbone interact. energy: -0.848 local terms energy: -108.709721 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -23.742 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -362.676146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.676146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.676146 (E_RNA) where: Base-Base interactions energy: -259.866 where: short stacking energy: -97.422 Base-Backbone interact. energy: -0.085 local terms energy: -102.725010 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -18.431 flat angles P-C4'-P energy: -13.710 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: 217 Temperature: 1.100000 Total energy: -357.014254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.014254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.014254 (E_RNA) where: Base-Base interactions energy: -251.484 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.282 local terms energy: -105.248393 where: bonds (distance) C4'-P energy: -18.892 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -30.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -295.375381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.375381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.375381 (E_RNA) where: Base-Base interactions energy: -194.564 where: short stacking energy: -81.926 Base-Backbone interact. energy: -0.497 local terms energy: -100.315139 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -17.463 flat angles C4'-P-C4' energy: -17.896 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -27.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -244.998665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.998665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.998665 (E_RNA) where: Base-Base interactions energy: -155.536 where: short stacking energy: -71.084 Base-Backbone interact. energy: -1.484 local terms energy: -87.979620 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -18.663 flat angles C4'-P-C4' energy: -18.584 flat angles P-C4'-P energy: -20.051 tors. eta vs tors. theta energy: -11.851 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: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -116.917565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.917565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.917565 (E_RNA) where: Base-Base interactions energy: -47.206 where: short stacking energy: -31.504 Base-Backbone interact. energy: -1.054 local terms energy: -68.657317 where: bonds (distance) C4'-P energy: -17.230 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -8.792 tors. eta vs tors. theta energy: -1.717 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: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -116.489022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.489022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.489022 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -27.520 Base-Backbone interact. energy: -0.339 local terms energy: -63.537792 where: bonds (distance) C4'-P energy: -11.416 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -13.733 flat angles P-C4'-P energy: -14.019 tors. eta vs tors. theta energy: -6.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -130.062496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.062496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.062496 (E_RNA) where: Base-Base interactions energy: -50.510 where: short stacking energy: -43.632 Base-Backbone interact. energy: -2.659 local terms energy: -76.893689 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -9.664 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -397.176467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.176467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.176467 (E_RNA) where: Base-Base interactions energy: -268.212 where: short stacking energy: -115.627 Base-Backbone interact. energy: -0.780 local terms energy: -128.184263 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.300 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: 9 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -383.196028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.196028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.196028 (E_RNA) where: Base-Base interactions energy: -260.760 where: short stacking energy: -116.888 Base-Backbone interact. energy: -0.002 local terms energy: -122.433724 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -20.233 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -35.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -377.399823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.399823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.399823 (E_RNA) where: Base-Base interactions energy: -253.205 where: short stacking energy: -114.623 Base-Backbone interact. energy: -1.129 local terms energy: -123.065444 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -370.870312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.870312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.870312 (E_RNA) where: Base-Base interactions energy: -256.679 where: short stacking energy: -108.276 Base-Backbone interact. energy: -0.023 local terms energy: -114.168449 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -24.285 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -30.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -360.234455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.234455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.234455 (E_RNA) where: Base-Base interactions energy: -252.239 where: short stacking energy: -108.042 Base-Backbone interact. energy: -0.030 local terms energy: -107.965450 where: bonds (distance) C4'-P energy: -15.622 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -22.640 flat angles P-C4'-P energy: -14.375 tors. eta vs tors. theta energy: -32.467 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: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -286.429874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.429874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.429874 (E_RNA) where: Base-Base interactions energy: -185.907 where: short stacking energy: -84.920 Base-Backbone interact. energy: 0.300 local terms energy: -100.823098 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -22.960 flat angles C4'-P-C4' energy: -24.419 flat angles P-C4'-P energy: -7.754 tors. eta vs tors. theta energy: -24.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -278.531958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.531958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.531958 (E_RNA) where: Base-Base interactions energy: -181.021 where: short stacking energy: -88.316 Base-Backbone interact. energy: 1.814 local terms energy: -99.325403 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -19.234 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -21.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -132.237330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.237330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.237330 (E_RNA) where: Base-Base interactions energy: -49.569 where: short stacking energy: -43.244 Base-Backbone interact. energy: -0.754 local terms energy: -81.914438 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.330 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -0.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -115.395160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.395160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.395160 (E_RNA) where: Base-Base interactions energy: -38.096 where: short stacking energy: -38.096 Base-Backbone interact. energy: -0.294 local terms energy: -77.005306 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -15.922 flat angles C4'-P-C4' energy: -22.543 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -7.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -98.982671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.982671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.982671 (E_RNA) where: Base-Base interactions energy: -32.991 where: short stacking energy: -23.967 Base-Backbone interact. energy: 0.776 local terms energy: -66.768505 where: bonds (distance) C4'-P energy: -21.623 bonds (distance) P-C4' energy: -21.225 flat angles C4'-P-C4' energy: -15.961 flat angles P-C4'-P energy: -4.965 tors. eta vs tors. theta energy: -2.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -391.711889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.711889 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -125.202 Base-Backbone interact. energy: -0.547 local terms energy: -126.996230 where: bonds (distance) C4'-P energy: -22.368 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -36.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -397.180781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.180781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.180781 (E_RNA) where: Base-Base interactions energy: -274.746 where: short stacking energy: -126.861 Base-Backbone interact. energy: -0.574 local terms energy: -121.860377 where: bonds (distance) C4'-P energy: -20.900 bonds (distance) P-C4' energy: -21.068 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -365.047499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.047499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.047499 (E_RNA) where: Base-Base interactions energy: -246.863 where: short stacking energy: -114.051 Base-Backbone interact. energy: -0.072 local terms energy: -118.112076 where: bonds (distance) C4'-P energy: -20.649 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -25.868 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -34.832 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: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -362.254861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.254861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.254861 (E_RNA) where: Base-Base interactions energy: -242.531 where: short stacking energy: -107.660 Base-Backbone interact. energy: -0.440 local terms energy: -119.284104 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -22.990 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -36.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -363.317391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.317391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.317391 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -110.770 Base-Backbone interact. energy: -0.153 local terms energy: -115.520532 where: bonds (distance) C4'-P energy: -19.424 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -15.722 tors. eta vs tors. theta energy: -32.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -302.634080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.634080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.634080 (E_RNA) where: Base-Base interactions energy: -208.004 where: short stacking energy: -90.604 Base-Backbone interact. energy: -0.657 local terms energy: -93.972531 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -21.882 flat angles P-C4'-P energy: -7.576 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -289.781412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.781412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.781412 (E_RNA) where: Base-Base interactions energy: -187.175 where: short stacking energy: -79.420 Base-Backbone interact. energy: -0.049 local terms energy: -102.557911 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -13.786 tors. eta vs tors. theta energy: -24.052 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: 8 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -119.223503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.223503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.223503 (E_RNA) where: Base-Base interactions energy: -36.254 where: short stacking energy: -35.977 Base-Backbone interact. energy: -0.494 local terms energy: -82.476004 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -21.554 flat angles P-C4'-P energy: -11.447 tors. eta vs tors. theta energy: -5.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -109.365916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.365916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.365916 (E_RNA) where: Base-Base interactions energy: -33.111 where: short stacking energy: -28.122 Base-Backbone interact. energy: -0.133 local terms energy: -76.122620 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -21.416 flat angles C4'-P-C4' energy: -11.514 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -4.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -109.501187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.501187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.501187 (E_RNA) where: Base-Base interactions energy: -45.408 where: short stacking energy: -43.888 Base-Backbone interact. energy: -1.318 local terms energy: -62.774686 where: bonds (distance) C4'-P energy: -18.996 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -9.436 flat angles P-C4'-P energy: -7.557 tors. eta vs tors. theta energy: -6.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -393.236241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.236241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.236241 (E_RNA) where: Base-Base interactions energy: -267.801 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.037 local terms energy: -125.398517 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -34.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -385.940686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.940686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.940686 (E_RNA) where: Base-Base interactions energy: -256.881 where: short stacking energy: -114.404 Base-Backbone interact. energy: -0.460 local terms energy: -128.599990 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -379.142784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.142784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.142784 (E_RNA) where: Base-Base interactions energy: -256.531 where: short stacking energy: -117.572 Base-Backbone interact. energy: -0.215 local terms energy: -122.396619 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -15.454 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -364.536787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.536787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.536787 (E_RNA) where: Base-Base interactions energy: -236.772 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.364 local terms energy: -127.400340 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -25.832 flat angles P-C4'-P energy: -16.324 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -363.165034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.165034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.165034 (E_RNA) where: Base-Base interactions energy: -254.896 where: short stacking energy: -115.153 Base-Backbone interact. energy: -0.005 local terms energy: -108.264438 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -31.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -294.870259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.870259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.870259 (E_RNA) where: Base-Base interactions energy: -192.389 where: short stacking energy: -85.856 Base-Backbone interact. energy: -0.289 local terms energy: -102.192048 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -12.335 tors. eta vs tors. theta energy: -23.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -284.052845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.052845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.052845 (E_RNA) where: Base-Base interactions energy: -186.915 where: short stacking energy: -78.977 Base-Backbone interact. energy: -0.746 local terms energy: -96.390992 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -25.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -151.002578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.002578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.002578 (E_RNA) where: Base-Base interactions energy: -60.212 where: short stacking energy: -58.611 Base-Backbone interact. energy: -0.318 local terms energy: -90.473172 where: bonds (distance) C4'-P energy: -19.422 bonds (distance) P-C4' energy: -16.458 flat angles C4'-P-C4' energy: -22.007 flat angles P-C4'-P energy: -17.129 tors. eta vs tors. theta energy: -15.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -111.184748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.184748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.184748 (E_RNA) where: Base-Base interactions energy: -35.496 where: short stacking energy: -35.023 Base-Backbone interact. energy: -0.571 local terms energy: -75.117865 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -20.920 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -1.790 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: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -128.865136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.865136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.865136 (E_RNA) where: Base-Base interactions energy: -51.213 where: short stacking energy: -42.531 Base-Backbone interact. energy: -0.159 local terms energy: -77.493129 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -12.273 tors. eta vs tors. theta energy: -4.783 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: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -397.132677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.132677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.132677 (E_RNA) where: Base-Base interactions energy: -273.568 where: short stacking energy: -132.294 Base-Backbone interact. energy: -0.512 local terms energy: -123.052761 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -374.227691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227691 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -111.989 Base-Backbone interact. energy: -0.015 local terms energy: -123.225948 where: bonds (distance) C4'-P energy: -24.967 bonds (distance) P-C4' energy: -25.814 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -31.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -373.292067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.292067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.292067 (E_RNA) where: Base-Base interactions energy: -255.337 where: short stacking energy: -111.366 Base-Backbone interact. energy: -0.027 local terms energy: -117.928022 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -26.049 flat angles C4'-P-C4' energy: -22.702 flat angles P-C4'-P energy: -17.741 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: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -370.345457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.345457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.345457 (E_RNA) where: Base-Base interactions energy: -252.247 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.007 local terms energy: -118.091419 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -22.735 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -11.971 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: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -354.435622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.435622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.435622 (E_RNA) where: Base-Base interactions energy: -242.377 where: short stacking energy: -101.043 Base-Backbone interact. energy: -0.004 local terms energy: -112.054212 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -23.579 flat angles P-C4'-P energy: -16.123 tors. eta vs tors. theta energy: -34.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -272.553125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.553125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.553125 (E_RNA) where: Base-Base interactions energy: -179.522 where: short stacking energy: -82.483 Base-Backbone interact. energy: 0.475 local terms energy: -93.505503 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -14.364 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -26.378 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: 3 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -285.921239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.921239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.921239 (E_RNA) where: Base-Base interactions energy: -190.687 where: short stacking energy: -85.212 Base-Backbone interact. energy: 1.116 local terms energy: -96.350006 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -18.042 flat angles C4'-P-C4' energy: -19.982 flat angles P-C4'-P energy: -14.038 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: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -127.645376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.645376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.645376 (E_RNA) where: Base-Base interactions energy: -54.523 where: short stacking energy: -43.704 Base-Backbone interact. energy: 0.267 local terms energy: -73.388874 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -13.257 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -117.862753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.862753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.862753 (E_RNA) where: Base-Base interactions energy: -52.685 where: short stacking energy: -35.747 Base-Backbone interact. energy: -0.468 local terms energy: -64.709484 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -16.200 flat angles C4'-P-C4' energy: -18.099 flat angles P-C4'-P energy: -7.497 tors. eta vs tors. theta energy: -4.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -99.548119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.548119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.548119 (E_RNA) where: Base-Base interactions energy: -26.667 where: short stacking energy: -27.767 Base-Backbone interact. energy: -0.281 local terms energy: -72.599464 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -12.800 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: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -384.053019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.053019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.053019 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.015 local terms energy: -125.018203 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -19.109 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: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -388.869609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.869609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869609 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -115.971 Base-Backbone interact. energy: 0.023 local terms energy: -123.753489 where: bonds (distance) C4'-P energy: -16.273 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -39.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -390.656502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.656502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.656502 (E_RNA) where: Base-Base interactions energy: -260.918 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.311 local terms energy: -129.427405 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -19.389 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -376.139893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.139893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.139893 (E_RNA) where: Base-Base interactions energy: -255.910 where: short stacking energy: -109.787 Base-Backbone interact. energy: -0.036 local terms energy: -120.194052 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -369.670783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.670783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.670783 (E_RNA) where: Base-Base interactions energy: -257.388 where: short stacking energy: -114.085 Base-Backbone interact. energy: -0.382 local terms energy: -111.900443 where: bonds (distance) C4'-P energy: -19.038 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -277.823728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.823728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.823728 (E_RNA) where: Base-Base interactions energy: -177.591 where: short stacking energy: -77.828 Base-Backbone interact. energy: -0.070 local terms energy: -100.162078 where: bonds (distance) C4'-P energy: -16.606 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -9.464 tors. eta vs tors. theta energy: -23.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -284.339619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.339619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.339619 (E_RNA) where: Base-Base interactions energy: -201.596 where: short stacking energy: -82.093 Base-Backbone interact. energy: -0.155 local terms energy: -82.588650 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -17.209 flat angles C4'-P-C4' energy: -15.651 flat angles P-C4'-P energy: -9.780 tors. eta vs tors. theta energy: -20.826 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: 6 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -116.134616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.134616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.134616 (E_RNA) where: Base-Base interactions energy: -51.793 where: short stacking energy: -34.681 Base-Backbone interact. energy: 0.340 local terms energy: -64.681815 where: bonds (distance) C4'-P energy: -20.110 bonds (distance) P-C4' energy: -15.561 flat angles C4'-P-C4' energy: -23.217 flat angles P-C4'-P energy: -9.998 tors. eta vs tors. theta energy: 4.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -124.091749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.091749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.091749 (E_RNA) where: Base-Base interactions energy: -47.265 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.620 local terms energy: -76.207200 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -9.213 tors. eta vs tors. theta energy: -3.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -111.563510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.563510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.563510 (E_RNA) where: Base-Base interactions energy: -44.397 where: short stacking energy: -39.006 Base-Backbone interact. energy: 0.573 local terms energy: -67.739883 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -17.696 flat angles P-C4'-P energy: -6.305 tors. eta vs tors. theta energy: -5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -386.853081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.853081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.853081 (E_RNA) where: Base-Base interactions energy: -260.726 where: short stacking energy: -116.554 Base-Backbone interact. energy: -0.168 local terms energy: -125.959236 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -18.713 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: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -392.569228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.569228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.569228 (E_RNA) where: Base-Base interactions energy: -261.288 where: short stacking energy: -117.419 Base-Backbone interact. energy: -0.029 local terms energy: -131.252209 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -19.474 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -38.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -383.724717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.724717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.724717 (E_RNA) where: Base-Base interactions energy: -257.795 where: short stacking energy: -117.456 Base-Backbone interact. energy: -0.456 local terms energy: -125.473411 where: bonds (distance) C4'-P energy: -19.821 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.672 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: 7 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -371.289693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.289693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.289693 (E_RNA) where: Base-Base interactions energy: -250.397 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.135 local terms energy: -120.757290 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -347.096980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.096980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.096980 (E_RNA) where: Base-Base interactions energy: -236.982 where: short stacking energy: -105.971 Base-Backbone interact. energy: -0.244 local terms energy: -109.871174 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -32.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -279.549161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.549161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.549161 (E_RNA) where: Base-Base interactions energy: -185.845 where: short stacking energy: -75.869 Base-Backbone interact. energy: -0.791 local terms energy: -92.913245 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -17.801 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: 5 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -261.123083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.123083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.123083 (E_RNA) where: Base-Base interactions energy: -170.583 where: short stacking energy: -86.423 Base-Backbone interact. energy: -0.340 local terms energy: -90.200162 where: bonds (distance) C4'-P energy: -14.090 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -20.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -123.088702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.088702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.088702 (E_RNA) where: Base-Base interactions energy: -47.417 where: short stacking energy: -44.430 Base-Backbone interact. energy: -0.217 local terms energy: -75.454317 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -20.591 flat angles C4'-P-C4' energy: -16.056 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -6.848 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: 9, replica: 6 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -127.805886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.805886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.805886 (E_RNA) where: Base-Base interactions energy: -52.581 where: short stacking energy: -45.583 Base-Backbone interact. energy: -0.188 local terms energy: -75.037258 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -1.951 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: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -118.016405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.016405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.016405 (E_RNA) where: Base-Base interactions energy: -40.890 where: short stacking energy: -34.595 Base-Backbone interact. energy: -0.499 local terms energy: -76.627699 where: bonds (distance) C4'-P energy: -14.097 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -24.191 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -396.058081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.058081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.058081 (E_RNA) where: Base-Base interactions energy: -265.322 where: short stacking energy: -122.805 Base-Backbone interact. energy: -0.028 local terms energy: -130.708219 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -37.962 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: 2, replica: 9 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -380.858051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.858051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.858051 (E_RNA) where: Base-Base interactions energy: -263.880 where: short stacking energy: -121.658 Base-Backbone interact. energy: -0.044 local terms energy: -116.933517 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.618 flat angles P-C4'-P energy: -11.318 tors. eta vs tors. theta energy: -37.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -378.076067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.076067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.076067 (E_RNA) where: Base-Base interactions energy: -252.107 where: short stacking energy: -108.774 Base-Backbone interact. energy: -1.510 local terms energy: -124.459359 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -17.396 tors. eta vs tors. theta energy: -35.680 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: 10 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -369.828186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.828186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.828186 (E_RNA) where: Base-Base interactions energy: -255.343 where: short stacking energy: -111.075 Base-Backbone interact. energy: -0.726 local terms energy: -113.759084 where: bonds (distance) C4'-P energy: -21.243 bonds (distance) P-C4' energy: -17.706 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -17.197 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: 5, replica: 1 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -365.808540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.808540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.808540 (E_RNA) where: Base-Base interactions energy: -255.481 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.085 local terms energy: -110.242084 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.748 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.471 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: 6, replica: 3 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -276.302097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.302097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.302097 (E_RNA) where: Base-Base interactions energy: -182.158 where: short stacking energy: -83.533 Base-Backbone interact. energy: -0.615 local terms energy: -93.528880 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -11.202 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -165.687779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.687779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.687779 (E_RNA) where: Base-Base interactions energy: -86.559 where: short stacking energy: -54.845 Base-Backbone interact. energy: -0.042 local terms energy: -79.087270 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -18.502 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -4.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -214.405022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.405022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.405022 (E_RNA) where: Base-Base interactions energy: -139.736 where: short stacking energy: -61.420 Base-Backbone interact. energy: 1.084 local terms energy: -75.753243 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -9.882 flat angles C4'-P-C4' energy: -19.284 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -11.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -125.566099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.566099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.566099 (E_RNA) where: Base-Base interactions energy: -54.902 where: short stacking energy: -44.544 Base-Backbone interact. energy: 1.417 local terms energy: -72.080736 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -7.700 tors. eta vs tors. theta energy: -5.926 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: 10, replica: 6 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -115.724416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.724416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.724416 (E_RNA) where: Base-Base interactions energy: -43.728 where: short stacking energy: -39.215 Base-Backbone interact. energy: 0.015 local terms energy: -72.011001 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -16.246 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: 0.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -387.472424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.472424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.472424 (E_RNA) where: Base-Base interactions energy: -260.561 where: short stacking energy: -110.987 Base-Backbone interact. energy: -0.013 local terms energy: -126.897584 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -20.622 flat angles C4'-P-C4' energy: -25.713 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -34.624 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: 7 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -391.519346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.519346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.519346 (E_RNA) where: Base-Base interactions energy: -260.204 where: short stacking energy: -122.773 Base-Backbone interact. energy: -0.046 local terms energy: -131.270157 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -18.213 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: 3, replica: 9 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -368.066524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.066524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.066524 (E_RNA) where: Base-Base interactions energy: -249.212 where: short stacking energy: -112.069 Base-Backbone interact. energy: -0.009 local terms energy: -118.845859 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -24.316 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -32.552 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: 1 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -352.821563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.821563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.821563 (E_RNA) where: Base-Base interactions energy: -236.097 where: short stacking energy: -98.517 Base-Backbone interact. energy: 0.734 local terms energy: -117.457913 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -31.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -354.956913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.956913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.956913 (E_RNA) where: Base-Base interactions energy: -245.808 where: short stacking energy: -97.032 Base-Backbone interact. energy: -0.100 local terms energy: -109.048757 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -16.878 flat angles C4'-P-C4' energy: -25.841 flat angles P-C4'-P energy: -14.554 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: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -286.392304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.392304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.392304 (E_RNA) where: Base-Base interactions energy: -186.505 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.119 local terms energy: -99.768842 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -18.439 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -24.911 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: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -178.997724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.997724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.997724 (E_RNA) where: Base-Base interactions energy: -90.058 where: short stacking energy: -54.062 Base-Backbone interact. energy: 0.591 local terms energy: -89.530068 where: bonds (distance) C4'-P energy: -22.774 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -14.091 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: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -205.776775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.776775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.776775 (E_RNA) where: Base-Base interactions energy: -137.547 where: short stacking energy: -57.084 Base-Backbone interact. energy: -0.069 local terms energy: -68.161291 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -17.484 flat angles C4'-P-C4' energy: -12.576 flat angles P-C4'-P energy: -6.175 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -117.151481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.151481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.151481 (E_RNA) where: Base-Base interactions energy: -50.163 where: short stacking energy: -47.731 Base-Backbone interact. energy: -0.487 local terms energy: -66.500770 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -16.683 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -1.198 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: 10, replica: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -118.474667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.474667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.474667 (E_RNA) where: Base-Base interactions energy: -44.327 where: short stacking energy: -37.027 Base-Backbone interact. energy: -0.663 local terms energy: -73.485075 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -15.788 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -11.261 tors. eta vs tors. theta energy: -5.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -392.991381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.991381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.991381 (E_RNA) where: Base-Base interactions energy: -263.415 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.145 local terms energy: -129.431375 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -18.471 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -392.313969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.313969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.313969 (E_RNA) where: Base-Base interactions energy: -268.933 where: short stacking energy: -120.808 Base-Backbone interact. energy: -0.796 local terms energy: -122.584617 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -20.930 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -35.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -377.918668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.918668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.918668 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -119.226 Base-Backbone interact. energy: -0.166 local terms energy: -122.699362 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.091 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -355.069888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.069888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.069888 (E_RNA) where: Base-Base interactions energy: -238.626 where: short stacking energy: -100.397 Base-Backbone interact. energy: 0.000 local terms energy: -116.444586 where: bonds (distance) C4'-P energy: -22.110 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -18.893 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: 5, replica: 10 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -354.529182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.529182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.529182 (E_RNA) where: Base-Base interactions energy: -235.264 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.171 local terms energy: -119.094225 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -22.427 flat angles P-C4'-P energy: -17.021 tors. eta vs tors. theta energy: -30.728 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: 6, replica: 3 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -267.099581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.099581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.099581 (E_RNA) where: Base-Base interactions energy: -176.533 where: short stacking energy: -63.218 Base-Backbone interact. energy: -0.421 local terms energy: -90.145985 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -12.858 tors. eta vs tors. theta energy: -10.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -269.726708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.726708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.726708 (E_RNA) where: Base-Base interactions energy: -158.696 where: short stacking energy: -76.273 Base-Backbone interact. energy: -0.938 local terms energy: -110.092888 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -24.710 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -13.175 tors. eta vs tors. theta energy: -24.125 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: 8, replica: 8 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -180.866644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.866644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.866644 (E_RNA) where: Base-Base interactions energy: -101.918 where: short stacking energy: -60.758 Base-Backbone interact. energy: 0.151 local terms energy: -79.099539 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -22.992 flat angles P-C4'-P energy: -8.042 tors. eta vs tors. theta energy: -8.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -107.874749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.874749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.874749 (E_RNA) where: Base-Base interactions energy: -44.215 where: short stacking energy: -36.632 Base-Backbone interact. energy: 0.863 local terms energy: -64.522092 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -19.479 flat angles P-C4'-P energy: -6.801 tors. eta vs tors. theta energy: -2.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -116.539560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.539560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.539560 (E_RNA) where: Base-Base interactions energy: -41.480 where: short stacking energy: -36.958 Base-Backbone interact. energy: 4.104 local terms energy: -79.163285 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -19.254 flat angles P-C4'-P energy: -7.277 tors. eta vs tors. theta energy: -7.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -388.161222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.161222 (E_RNA) where: Base-Base interactions energy: -265.242 where: short stacking energy: -115.701 Base-Backbone interact. energy: -0.016 local terms energy: -122.903156 where: bonds (distance) C4'-P energy: -22.417 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -34.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -391.288791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.288791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.288791 (E_RNA) where: Base-Base interactions energy: -265.712 where: short stacking energy: -114.274 Base-Backbone interact. energy: -0.049 local terms energy: -125.527818 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -37.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -379.058017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.058017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.058017 (E_RNA) where: Base-Base interactions energy: -256.451 where: short stacking energy: -115.670 Base-Backbone interact. energy: -0.725 local terms energy: -121.882419 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -15.641 tors. eta vs tors. theta energy: -37.536 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: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -366.960744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.960744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.960744 (E_RNA) where: Base-Base interactions energy: -252.223 where: short stacking energy: -114.081 Base-Backbone interact. energy: -0.015 local terms energy: -114.723226 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -356.696726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.696726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.696726 (E_RNA) where: Base-Base interactions energy: -245.953 where: short stacking energy: -101.904 Base-Backbone interact. energy: -0.003 local terms energy: -110.740192 where: bonds (distance) C4'-P energy: -15.391 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -32.783 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: 3 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -293.076852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.076852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.076852 (E_RNA) where: Base-Base interactions energy: -186.971 where: short stacking energy: -73.240 Base-Backbone interact. energy: -0.776 local terms energy: -105.329208 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -21.929 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: 7, replica: 5 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -289.937508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.937508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.937508 (E_RNA) where: Base-Base interactions energy: -193.850 where: short stacking energy: -79.434 Base-Backbone interact. energy: -0.092 local terms energy: -95.995983 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -17.420 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: -23.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -155.960866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.960866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.960866 (E_RNA) where: Base-Base interactions energy: -79.165 where: short stacking energy: -43.642 Base-Backbone interact. energy: -0.172 local terms energy: -76.623719 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -16.758 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -0.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -124.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.181390 (E_RNA) where: Base-Base interactions energy: -57.300 where: short stacking energy: -27.837 Base-Backbone interact. energy: 0.778 local terms energy: -67.659641 where: bonds (distance) C4'-P energy: -11.985 bonds (distance) P-C4' energy: -15.865 flat angles C4'-P-C4' energy: -19.879 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -110.632673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.632673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.632673 (E_RNA) where: Base-Base interactions energy: -42.893 where: short stacking energy: -35.362 Base-Backbone interact. energy: 0.223 local terms energy: -67.962483 where: bonds (distance) C4'-P energy: -18.318 bonds (distance) P-C4' energy: -20.469 flat angles C4'-P-C4' energy: -15.916 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: -2.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -394.860623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.860623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.860623 (E_RNA) where: Base-Base interactions energy: -262.350 where: short stacking energy: -121.621 Base-Backbone interact. energy: -0.442 local terms energy: -132.068993 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -392.833354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.833354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.833354 (E_RNA) where: Base-Base interactions energy: -261.948 where: short stacking energy: -116.450 Base-Backbone interact. energy: -0.296 local terms energy: -130.589430 where: bonds (distance) C4'-P energy: -23.045 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -37.776 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: 7 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -390.317506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.317506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.317506 (E_RNA) where: Base-Base interactions energy: -261.754 where: short stacking energy: -114.170 Base-Backbone interact. energy: -0.580 local terms energy: -127.983591 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -37.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -369.976073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.976073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976073 (E_RNA) where: Base-Base interactions energy: -251.814 where: short stacking energy: -112.519 Base-Backbone interact. energy: 0.607 local terms energy: -118.769343 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -34.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -363.905675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.905675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.905675 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -115.119 Base-Backbone interact. energy: -0.491 local terms energy: -114.175627 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -13.141 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -19.675 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: 6, replica: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -299.311710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.311710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.311710 (E_RNA) where: Base-Base interactions energy: -192.185 where: short stacking energy: -83.490 Base-Backbone interact. energy: -0.261 local terms energy: -106.865808 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -26.396 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: 5 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -269.713998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.713998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.713998 (E_RNA) where: Base-Base interactions energy: -174.563 where: short stacking energy: -78.005 Base-Backbone interact. energy: -0.814 local terms energy: -94.337254 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -22.755 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: -18.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -137.453175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.453175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.453175 (E_RNA) where: Base-Base interactions energy: -58.735 where: short stacking energy: -33.567 Base-Backbone interact. energy: -0.398 local terms energy: -78.320407 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -9.445 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: 9, replica: 6 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -113.390752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.390752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.390752 (E_RNA) where: Base-Base interactions energy: -45.460 where: short stacking energy: -45.460 Base-Backbone interact. energy: 0.997 local terms energy: -68.928686 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -12.635 flat angles P-C4'-P energy: -11.389 tors. eta vs tors. theta energy: -9.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -104.070599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.070599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.070599 (E_RNA) where: Base-Base interactions energy: -43.765 where: short stacking energy: -23.344 Base-Backbone interact. energy: 0.932 local terms energy: -61.237667 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.312 flat angles C4'-P-C4' energy: -13.951 flat angles P-C4'-P energy: -7.515 tors. eta vs tors. theta energy: -4.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -386.305471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.305471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.305471 (E_RNA) where: Base-Base interactions energy: -261.780 where: short stacking energy: -115.227 Base-Backbone interact. energy: -0.003 local terms energy: -124.522754 where: bonds (distance) C4'-P energy: -21.453 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -34.176 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: 2, replica: 7 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -381.731797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.731797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.731797 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.516 local terms energy: -117.622803 where: bonds (distance) C4'-P energy: -16.573 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -16.770 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: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -382.217399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.217399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.217399 (E_RNA) where: Base-Base interactions energy: -263.815 where: short stacking energy: -118.008 Base-Backbone interact. energy: -0.362 local terms energy: -118.039563 where: bonds (distance) C4'-P energy: -22.648 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -12.802 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: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -374.057359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.057359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.057359 (E_RNA) where: Base-Base interactions energy: -260.725 where: short stacking energy: -121.252 Base-Backbone interact. energy: -0.004 local terms energy: -113.328974 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.149 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -365.324275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.324275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.324275 (E_RNA) where: Base-Base interactions energy: -246.566 where: short stacking energy: -116.596 Base-Backbone interact. energy: -0.091 local terms energy: -118.666837 where: bonds (distance) C4'-P energy: -20.737 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.541 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -35.871 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: 229 Temperature: 1.150000 Total energy: -293.954758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.954758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.954758 (E_RNA) where: Base-Base interactions energy: -193.833 where: short stacking energy: -85.550 Base-Backbone interact. energy: -0.201 local terms energy: -99.920662 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -22.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -285.744051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.744051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.744051 (E_RNA) where: Base-Base interactions energy: -190.357 where: short stacking energy: -85.631 Base-Backbone interact. energy: -0.076 local terms energy: -95.311286 where: bonds (distance) C4'-P energy: -22.397 bonds (distance) P-C4' energy: -19.289 flat angles C4'-P-C4' energy: -21.115 flat angles P-C4'-P energy: -12.397 tors. eta vs tors. theta energy: -20.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -120.698996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.698996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.698996 (E_RNA) where: Base-Base interactions energy: -50.167 where: short stacking energy: -46.670 Base-Backbone interact. energy: -0.152 local terms energy: -70.380151 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -22.336 flat angles P-C4'-P energy: -6.746 tors. eta vs tors. theta energy: -5.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -119.901400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.901400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.901400 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -33.159 Base-Backbone interact. energy: -0.124 local terms energy: -70.451045 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -19.781 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: 1.324 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: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -104.618141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.618141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.618141 (E_RNA) where: Base-Base interactions energy: -43.673 where: short stacking energy: -25.516 Base-Backbone interact. energy: -0.901 local terms energy: -60.043945 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -6.626 tors. eta vs tors. theta energy: 5.460 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: 1, replica: 7 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -394.359047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.359047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.359047 (E_RNA) where: Base-Base interactions energy: -265.403 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.663 local terms energy: -128.293709 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -23.524 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -18.038 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -376.641116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.641116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.641116 (E_RNA) where: Base-Base interactions energy: -255.858 where: short stacking energy: -107.768 Base-Backbone interact. energy: -0.058 local terms energy: -120.725792 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.243 tors. eta vs tors. theta energy: -30.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -390.676642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.676642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.676642 (E_RNA) where: Base-Base interactions energy: -275.119 where: short stacking energy: -123.269 Base-Backbone interact. energy: -0.011 local terms energy: -115.547011 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -24.829 flat angles P-C4'-P energy: -14.426 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -367.614839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.614839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.614839 (E_RNA) where: Base-Base interactions energy: -250.441 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.008 local terms energy: -117.165953 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -16.523 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: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -367.921412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.921412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.921412 (E_RNA) where: Base-Base interactions energy: -251.296 where: short stacking energy: -113.941 Base-Backbone interact. energy: 1.404 local terms energy: -118.028718 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -266.207562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.207562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.207562 (E_RNA) where: Base-Base interactions energy: -171.255 where: short stacking energy: -75.460 Base-Backbone interact. energy: -0.291 local terms energy: -94.661589 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: -23.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -259.315242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.315242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.315242 (E_RNA) where: Base-Base interactions energy: -167.698 where: short stacking energy: -72.526 Base-Backbone interact. energy: -0.238 local terms energy: -91.378747 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -19.803 flat angles C4'-P-C4' energy: -21.552 flat angles P-C4'-P energy: -14.187 tors. eta vs tors. theta energy: -15.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -129.922944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.922944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.922944 (E_RNA) where: Base-Base interactions energy: -43.846 where: short stacking energy: -41.564 Base-Backbone interact. energy: -0.285 local terms energy: -85.792170 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -11.260 tors. eta vs tors. theta energy: -7.486 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: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -125.852575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.852575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.852575 (E_RNA) where: Base-Base interactions energy: -51.799 where: short stacking energy: -51.799 Base-Backbone interact. energy: -0.166 local terms energy: -73.887296 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -14.673 flat angles P-C4'-P energy: -13.773 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: 8 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -103.287699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.287699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.287699 (E_RNA) where: Base-Base interactions energy: -30.301 where: short stacking energy: -25.643 Base-Backbone interact. energy: -0.748 local terms energy: -72.238542 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -12.893 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: 7 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -385.427758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.427758 (E_RNA) where: Base-Base interactions energy: -259.870 where: short stacking energy: -116.847 Base-Backbone interact. energy: -0.592 local terms energy: -124.965078 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -24.987 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -19.385 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: 2, replica: 1 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -385.187959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.187959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.187959 (E_RNA) where: Base-Base interactions energy: -256.248 where: short stacking energy: -120.603 Base-Backbone interact. energy: -0.014 local terms energy: -128.926604 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -15.352 tors. eta vs tors. theta energy: -38.891 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: 3, replica: 9 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -373.936079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.936079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.936079 (E_RNA) where: Base-Base interactions energy: -251.009 where: short stacking energy: -112.150 Base-Backbone interact. energy: -0.109 local terms energy: -122.817527 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -27.803 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -33.923 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: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -372.887627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.887627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.887627 (E_RNA) where: Base-Base interactions energy: -257.398 where: short stacking energy: -114.297 Base-Backbone interact. energy: -0.188 local terms energy: -115.302128 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -22.511 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -34.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -359.567944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.567944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.567944 (E_RNA) where: Base-Base interactions energy: -239.569 where: short stacking energy: -111.053 Base-Backbone interact. energy: -2.991 local terms energy: -117.007473 where: bonds (distance) C4'-P energy: -22.583 bonds (distance) P-C4' energy: -18.610 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -290.641085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.641085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.641085 (E_RNA) where: Base-Base interactions energy: -196.528 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.034 local terms energy: -94.078495 where: bonds (distance) C4'-P energy: -14.079 bonds (distance) P-C4' energy: -21.590 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -23.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -259.539977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.539977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.539977 (E_RNA) where: Base-Base interactions energy: -166.415 where: short stacking energy: -78.611 Base-Backbone interact. energy: -0.200 local terms energy: -92.924870 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -17.102 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -13.542 tors. eta vs tors. theta energy: -25.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -125.384369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.384369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.384369 (E_RNA) where: Base-Base interactions energy: -47.907 where: short stacking energy: -35.002 Base-Backbone interact. energy: 0.218 local terms energy: -77.695193 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -16.518 tors. eta vs tors. theta energy: 2.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -107.153664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.153664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.153664 (E_RNA) where: Base-Base interactions energy: -44.398 where: short stacking energy: -29.244 Base-Backbone interact. energy: -0.594 local terms energy: -62.161566 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -18.901 flat angles C4'-P-C4' energy: -17.538 flat angles P-C4'-P energy: -10.209 tors. eta vs tors. theta energy: 3.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -107.612238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612238 (E_RNA) where: Base-Base interactions energy: -40.427 where: short stacking energy: -35.698 Base-Backbone interact. energy: 0.467 local terms energy: -67.652134 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -17.218 flat angles P-C4'-P energy: -9.052 tors. eta vs tors. theta energy: -3.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -395.355897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.355897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.355897 (E_RNA) where: Base-Base interactions energy: -264.979 where: short stacking energy: -118.750 Base-Backbone interact. energy: -0.445 local terms energy: -129.931720 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -34.322 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: 232 Temperature: 0.950000 Total energy: -391.265351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.265351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.265351 (E_RNA) where: Base-Base interactions energy: -263.079 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.004 local terms energy: -128.182926 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -19.864 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: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -368.909341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.909341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.909341 (E_RNA) where: Base-Base interactions energy: -250.653 where: short stacking energy: -108.288 Base-Backbone interact. energy: -0.590 local terms energy: -117.666207 where: bonds (distance) C4'-P energy: -17.916 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -35.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -371.153536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.153536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.153536 (E_RNA) where: Base-Base interactions energy: -248.915 where: short stacking energy: -116.464 Base-Backbone interact. energy: -0.281 local terms energy: -121.957884 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -20.882 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -34.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -374.265644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.265644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.265644 (E_RNA) where: Base-Base interactions energy: -247.548 where: short stacking energy: -111.507 Base-Backbone interact. energy: -0.009 local terms energy: -126.708275 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.446 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: 6, replica: 3 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -293.557951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.557951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.557951 (E_RNA) where: Base-Base interactions energy: -196.922 where: short stacking energy: -80.705 Base-Backbone interact. energy: -0.241 local terms energy: -96.395530 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -15.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -276.135519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.135519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.135519 (E_RNA) where: Base-Base interactions energy: -184.703 where: short stacking energy: -84.828 Base-Backbone interact. energy: 0.455 local terms energy: -91.887254 where: bonds (distance) C4'-P energy: -19.817 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -14.541 flat angles P-C4'-P energy: -16.101 tors. eta vs tors. theta energy: -29.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -132.860672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.860672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.860672 (E_RNA) where: Base-Base interactions energy: -50.156 where: short stacking energy: -43.395 Base-Backbone interact. energy: -2.231 local terms energy: -80.473491 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -20.133 flat angles P-C4'-P energy: -5.031 tors. eta vs tors. theta energy: -7.569 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: 8 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -115.671885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.671885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.671885 (E_RNA) where: Base-Base interactions energy: -35.165 where: short stacking energy: -29.014 Base-Backbone interact. energy: -0.954 local terms energy: -79.552314 where: bonds (distance) C4'-P energy: -16.782 bonds (distance) P-C4' energy: -26.035 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -11.314 tors. eta vs tors. theta energy: -7.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -111.111565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.111565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.111565 (E_RNA) where: Base-Base interactions energy: -36.674 where: short stacking energy: -36.979 Base-Backbone interact. energy: -0.327 local terms energy: -74.110477 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -10.703 tors. eta vs tors. theta energy: -5.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -390.668992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.668992 (E_RNA) where: Base-Base interactions energy: -263.155 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.727 local terms energy: -126.787836 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -37.569 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: 4 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -381.341663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.341663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.341663 (E_RNA) where: Base-Base interactions energy: -267.032 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.664 local terms energy: -113.645518 where: bonds (distance) C4'-P energy: -14.618 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -20.219 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -35.404 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: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -378.709130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.709130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.709130 (E_RNA) where: Base-Base interactions energy: -259.205 where: short stacking energy: -119.998 Base-Backbone interact. energy: -0.050 local terms energy: -119.454187 where: bonds (distance) C4'-P energy: -24.382 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -25.366 flat angles P-C4'-P energy: -15.919 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -370.248192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.248192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.248192 (E_RNA) where: Base-Base interactions energy: -257.319 where: short stacking energy: -110.192 Base-Backbone interact. energy: 0.169 local terms energy: -113.097369 where: bonds (distance) C4'-P energy: -17.897 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -20.651 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -33.212 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: 5, replica: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -363.411159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.411159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.411159 (E_RNA) where: Base-Base interactions energy: -245.292 where: short stacking energy: -109.951 Base-Backbone interact. energy: -0.800 local terms energy: -117.319484 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -32.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -283.469961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.469961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.469961 (E_RNA) where: Base-Base interactions energy: -194.969 where: short stacking energy: -83.035 Base-Backbone interact. energy: -0.215 local terms energy: -88.285300 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -13.513 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -12.930 tors. eta vs tors. theta energy: -19.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -259.971627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.971627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.971627 (E_RNA) where: Base-Base interactions energy: -165.146 where: short stacking energy: -68.743 Base-Backbone interact. energy: -0.304 local terms energy: -94.522171 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -16.058 flat angles C4'-P-C4' energy: -19.751 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -19.786 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: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -132.946636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.946636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.946636 (E_RNA) where: Base-Base interactions energy: -60.889 where: short stacking energy: -41.090 Base-Backbone interact. energy: -0.432 local terms energy: -71.625749 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -12.656 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -5.279 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -119.090384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.090384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.090384 (E_RNA) where: Base-Base interactions energy: -42.369 where: short stacking energy: -41.102 Base-Backbone interact. energy: -0.104 local terms energy: -76.617077 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -7.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -101.614123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.614123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.614123 (E_RNA) where: Base-Base interactions energy: -41.646 where: short stacking energy: -24.899 Base-Backbone interact. energy: -0.272 local terms energy: -59.696115 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -16.228 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: 7.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -399.840711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.840711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.840711 (E_RNA) where: Base-Base interactions energy: -269.095 where: short stacking energy: -127.669 Base-Backbone interact. energy: -0.002 local terms energy: -130.743752 where: bonds (distance) C4'-P energy: -20.801 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -18.333 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -394.008494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.008494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.008494 (E_RNA) where: Base-Base interactions energy: -271.672 where: short stacking energy: -113.695 Base-Backbone interact. energy: -0.006 local terms energy: -122.330639 where: bonds (distance) C4'-P energy: -22.492 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -379.912784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.912784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.912784 (E_RNA) where: Base-Base interactions energy: -264.552 where: short stacking energy: -113.131 Base-Backbone interact. energy: -0.446 local terms energy: -114.914613 where: bonds (distance) C4'-P energy: -19.381 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -20.982 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -35.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -376.041138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.041138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.041138 (E_RNA) where: Base-Base interactions energy: -262.632 where: short stacking energy: -119.790 Base-Backbone interact. energy: -1.461 local terms energy: -111.948696 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -20.694 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -36.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -366.711350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.711350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.711350 (E_RNA) where: Base-Base interactions energy: -248.215 where: short stacking energy: -112.201 Base-Backbone interact. energy: -0.413 local terms energy: -118.083385 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -31.203 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: 3 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -264.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.983349 (E_RNA) where: Base-Base interactions energy: -164.272 where: short stacking energy: -66.481 Base-Backbone interact. energy: -0.098 local terms energy: -100.613793 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -25.556 flat angles C4'-P-C4' energy: -16.207 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -15.474 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -268.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.590719 (E_RNA) where: Base-Base interactions energy: -186.030 where: short stacking energy: -61.845 Base-Backbone interact. energy: -1.281 local terms energy: -81.279629 where: bonds (distance) C4'-P energy: -12.621 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -22.372 flat angles P-C4'-P energy: -10.652 tors. eta vs tors. theta energy: -14.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -132.895412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.895412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.895412 (E_RNA) where: Base-Base interactions energy: -69.346 where: short stacking energy: -35.148 Base-Backbone interact. energy: -0.566 local terms energy: -62.983974 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -13.891 flat angles C4'-P-C4' energy: -16.490 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -2.460 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: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -115.687122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.687122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.687122 (E_RNA) where: Base-Base interactions energy: -40.896 where: short stacking energy: -37.551 Base-Backbone interact. energy: -0.500 local terms energy: -74.291701 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -18.738 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -3.116 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: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -124.646259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.646259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.646259 (E_RNA) where: Base-Base interactions energy: -51.704 where: short stacking energy: -33.869 Base-Backbone interact. energy: -1.530 local terms energy: -71.411976 where: bonds (distance) C4'-P energy: -14.899 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -1.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -398.422370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.422370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.422370 (E_RNA) where: Base-Base interactions energy: -268.788 where: short stacking energy: -119.003 Base-Backbone interact. energy: 0.357 local terms energy: -129.991113 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -36.707 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: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -388.317813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.317813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.317813 (E_RNA) where: Base-Base interactions energy: -268.682 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.192 local terms energy: -119.827953 where: bonds (distance) C4'-P energy: -20.586 bonds (distance) P-C4' energy: -18.120 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -15.527 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: 3, replica: 1 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -370.482701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.482701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.482701 (E_RNA) where: Base-Base interactions energy: -240.089 where: short stacking energy: -108.617 Base-Backbone interact. energy: 1.305 local terms energy: -131.698004 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -19.481 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: 4, replica: 7 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -374.162054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.162054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.162054 (E_RNA) where: Base-Base interactions energy: -254.132 where: short stacking energy: -116.990 Base-Backbone interact. energy: -0.155 local terms energy: -119.874487 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -21.272 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -16.424 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: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -359.297784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.297784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.297784 (E_RNA) where: Base-Base interactions energy: -242.269 where: short stacking energy: -106.878 Base-Backbone interact. energy: -0.499 local terms energy: -116.529166 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -21.974 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -31.663 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: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -298.925265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.925265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.925265 (E_RNA) where: Base-Base interactions energy: -200.348 where: short stacking energy: -87.134 Base-Backbone interact. energy: -0.036 local terms energy: -98.541185 where: bonds (distance) C4'-P energy: -21.252 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -15.312 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: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -282.945896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.945896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.945896 (E_RNA) where: Base-Base interactions energy: -195.773 where: short stacking energy: -90.437 Base-Backbone interact. energy: -0.738 local terms energy: -86.434821 where: bonds (distance) C4'-P energy: -14.696 bonds (distance) P-C4' energy: -16.306 flat angles C4'-P-C4' energy: -16.120 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -23.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -148.105884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.105884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.105884 (E_RNA) where: Base-Base interactions energy: -66.354 where: short stacking energy: -58.421 Base-Backbone interact. energy: 0.176 local terms energy: -81.928198 where: bonds (distance) C4'-P energy: -12.493 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -19.023 flat angles P-C4'-P energy: -11.271 tors. eta vs tors. theta energy: -16.769 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: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -130.000733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.000733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.000733 (E_RNA) where: Base-Base interactions energy: -52.583 where: short stacking energy: -30.366 Base-Backbone interact. energy: -0.026 local terms energy: -77.391653 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -23.827 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -8.461 tors. eta vs tors. theta energy: -2.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -110.717876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.717876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.717876 (E_RNA) where: Base-Base interactions energy: -39.743 where: short stacking energy: -28.897 Base-Backbone interact. energy: -0.284 local terms energy: -70.690822 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -19.511 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: 3.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -398.274147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.274147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.274147 (E_RNA) where: Base-Base interactions energy: -272.365 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.098 local terms energy: -125.811570 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -22.026 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -19.125 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: 10 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -384.125316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.125316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.125316 (E_RNA) where: Base-Base interactions energy: -260.763 where: short stacking energy: -126.825 Base-Backbone interact. energy: -0.024 local terms energy: -123.338272 where: bonds (distance) C4'-P energy: -22.022 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -38.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -368.978064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.978064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978064 (E_RNA) where: Base-Base interactions energy: -252.581 where: short stacking energy: -111.251 Base-Backbone interact. energy: -0.007 local terms energy: -116.390294 where: bonds (distance) C4'-P energy: -18.343 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -37.694 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: 7 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -372.911703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.911703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.911703 (E_RNA) where: Base-Base interactions energy: -261.432 where: short stacking energy: -112.370 Base-Backbone interact. energy: -0.588 local terms energy: -110.891403 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -20.085 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -31.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -368.606070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.606070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.606070 (E_RNA) where: Base-Base interactions energy: -252.624 where: short stacking energy: -106.621 Base-Backbone interact. energy: -0.456 local terms energy: -115.526051 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -25.153 flat angles P-C4'-P energy: -18.860 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: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -281.372017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.372017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.372017 (E_RNA) where: Base-Base interactions energy: -177.954 where: short stacking energy: -81.754 Base-Backbone interact. energy: -0.287 local terms energy: -103.131457 where: bonds (distance) C4'-P energy: -19.468 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -19.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -255.502914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.502914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.502914 (E_RNA) where: Base-Base interactions energy: -169.766 where: short stacking energy: -77.898 Base-Backbone interact. energy: -0.531 local terms energy: -85.206585 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -16.066 flat angles P-C4'-P energy: -13.186 tors. eta vs tors. theta energy: -17.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -127.327586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.327586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.327586 (E_RNA) where: Base-Base interactions energy: -52.530 where: short stacking energy: -45.887 Base-Backbone interact. energy: -0.521 local terms energy: -74.276739 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -17.260 flat angles C4'-P-C4' energy: -18.685 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -4.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -115.817155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.817155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.817155 (E_RNA) where: Base-Base interactions energy: -50.372 where: short stacking energy: -32.238 Base-Backbone interact. energy: -0.377 local terms energy: -65.068195 where: bonds (distance) C4'-P energy: -17.305 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -13.388 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: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -110.844710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.844710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.844710 (E_RNA) where: Base-Base interactions energy: -42.232 where: short stacking energy: -42.232 Base-Backbone interact. energy: 1.233 local terms energy: -69.845573 where: bonds (distance) C4'-P energy: -21.064 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -20.525 flat angles P-C4'-P energy: -5.847 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: 1, replica: 4 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -400.623731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.623731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.623731 (E_RNA) where: Base-Base interactions energy: -270.293 where: short stacking energy: -127.310 Base-Backbone interact. energy: -0.621 local terms energy: -129.710202 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -37.998 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: 2, replica: 1 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -383.958046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.958046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.958046 (E_RNA) where: Base-Base interactions energy: -260.838 where: short stacking energy: -115.512 Base-Backbone interact. energy: -0.266 local terms energy: -122.854442 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -24.296 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -386.960909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.960909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.960909 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -117.074 Base-Backbone interact. energy: -0.899 local terms energy: -127.119615 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -38.821 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: 9 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -359.033704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.033704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.033704 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -109.144 Base-Backbone interact. energy: -0.427 local terms energy: -110.720742 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.105 flat angles P-C4'-P energy: -15.356 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -365.782302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.782302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.782302 (E_RNA) where: Base-Base interactions energy: -243.313 where: short stacking energy: -108.286 Base-Backbone interact. energy: -0.030 local terms energy: -122.439407 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -26.741 flat angles P-C4'-P energy: -19.072 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -290.979347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.979347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.979347 (E_RNA) where: Base-Base interactions energy: -187.963 where: short stacking energy: -85.019 Base-Backbone interact. energy: -0.792 local terms energy: -102.224790 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.268 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -243.962544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.962544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.962544 (E_RNA) where: Base-Base interactions energy: -143.853 where: short stacking energy: -69.227 Base-Backbone interact. energy: -0.087 local terms energy: -100.022407 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -17.176 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.987 tors. eta vs tors. theta energy: -19.894 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: 2 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -134.657358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.657358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.657358 (E_RNA) where: Base-Base interactions energy: -51.709 where: short stacking energy: -39.208 Base-Backbone interact. energy: 0.236 local terms energy: -83.184447 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -19.915 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -12.281 tors. eta vs tors. theta energy: -8.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -128.929239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.929239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.929239 (E_RNA) where: Base-Base interactions energy: -52.369 where: short stacking energy: -52.369 Base-Backbone interact. energy: -0.290 local terms energy: -76.269841 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -17.720 flat angles P-C4'-P energy: -8.200 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -105.631085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.631085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.631085 (E_RNA) where: Base-Base interactions energy: -35.565 where: short stacking energy: -21.282 Base-Backbone interact. energy: -0.392 local terms energy: -69.674006 where: bonds (distance) C4'-P energy: -19.923 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: 3.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -390.457692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.457692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.457692 (E_RNA) where: Base-Base interactions energy: -266.501 where: short stacking energy: -119.891 Base-Backbone interact. energy: -1.483 local terms energy: -122.473761 where: bonds (distance) C4'-P energy: -20.278 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -16.528 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: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -397.518605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.518605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.518605 (E_RNA) where: Base-Base interactions energy: -268.442 where: short stacking energy: -122.802 Base-Backbone interact. energy: -2.840 local terms energy: -126.237169 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -378.950401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.950401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.950401 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -121.657 Base-Backbone interact. energy: -0.283 local terms energy: -120.720003 where: bonds (distance) C4'-P energy: -20.810 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -20.973 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -364.399463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.399463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.399463 (E_RNA) where: Base-Base interactions energy: -243.360 where: short stacking energy: -113.276 Base-Backbone interact. energy: -0.038 local terms energy: -121.001850 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -15.751 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -19.456 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: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -369.247173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.247173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.247173 (E_RNA) where: Base-Base interactions energy: -249.512 where: short stacking energy: -115.604 Base-Backbone interact. energy: -0.057 local terms energy: -119.678465 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -26.277 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -36.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -280.173154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.173154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.173154 (E_RNA) where: Base-Base interactions energy: -183.082 where: short stacking energy: -80.405 Base-Backbone interact. energy: -0.172 local terms energy: -96.919469 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -16.126 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -23.404 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: 238 Temperature: 1.200000 Total energy: -230.026111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.026111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.026111 (E_RNA) where: Base-Base interactions energy: -147.122 where: short stacking energy: -68.706 Base-Backbone interact. energy: -0.334 local terms energy: -82.570788 where: bonds (distance) C4'-P energy: -17.434 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -17.594 flat angles P-C4'-P energy: -14.323 tors. eta vs tors. theta energy: -15.060 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: 2 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -130.271587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.271587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.271587 (E_RNA) where: Base-Base interactions energy: -49.643 where: short stacking energy: -34.985 Base-Backbone interact. energy: -0.236 local terms energy: -80.392866 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.284 flat angles C4'-P-C4' energy: -17.106 flat angles P-C4'-P energy: -9.764 tors. eta vs tors. theta energy: -9.037 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: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -118.491517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.491517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.491517 (E_RNA) where: Base-Base interactions energy: -46.720 where: short stacking energy: -37.322 Base-Backbone interact. energy: -0.772 local terms energy: -70.999229 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -12.496 flat angles P-C4'-P energy: -10.892 tors. eta vs tors. theta energy: -2.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -109.188295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.188295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.188295 (E_RNA) where: Base-Base interactions energy: -38.999 where: short stacking energy: -33.268 Base-Backbone interact. energy: -0.336 local terms energy: -69.853127 where: bonds (distance) C4'-P energy: -13.867 bonds (distance) P-C4' energy: -22.913 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: 1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -394.160874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.160874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.160874 (E_RNA) where: Base-Base interactions energy: -270.776 where: short stacking energy: -121.474 Base-Backbone interact. energy: -0.488 local terms energy: -122.897344 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -17.509 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -38.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -385.139310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.139310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.139310 (E_RNA) where: Base-Base interactions energy: -259.425 where: short stacking energy: -116.677 Base-Backbone interact. energy: 0.047 local terms energy: -125.761632 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -36.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -369.350913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.350913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.350913 (E_RNA) where: Base-Base interactions energy: -241.969 where: short stacking energy: -112.621 Base-Backbone interact. energy: -0.395 local terms energy: -126.986521 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -374.442638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.442638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.442638 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -113.058 Base-Backbone interact. energy: -0.217 local terms energy: -126.037212 where: bonds (distance) C4'-P energy: -19.699 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.103 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: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -362.149788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.149788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.149788 (E_RNA) where: Base-Base interactions energy: -245.972 where: short stacking energy: -111.496 Base-Backbone interact. energy: -0.766 local terms energy: -115.412264 where: bonds (distance) C4'-P energy: -21.388 bonds (distance) P-C4' energy: -17.964 flat angles C4'-P-C4' energy: -21.996 flat angles P-C4'-P energy: -19.943 tors. eta vs tors. theta energy: -34.122 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: 6, replica: 3 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -282.066565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.066565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.066565 (E_RNA) where: Base-Base interactions energy: -184.786 where: short stacking energy: -82.118 Base-Backbone interact. energy: -0.448 local terms energy: -96.831805 where: bonds (distance) C4'-P energy: -14.512 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -20.461 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -21.010 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: 239 Temperature: 1.200000 Total energy: -215.015836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.015836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.015836 (E_RNA) where: Base-Base interactions energy: -141.503 where: short stacking energy: -60.962 Base-Backbone interact. energy: 0.980 local terms energy: -74.492623 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -16.584 flat angles P-C4'-P energy: -10.982 tors. eta vs tors. theta energy: -11.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -118.801601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.801601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.801601 (E_RNA) where: Base-Base interactions energy: -40.019 where: short stacking energy: -35.683 Base-Backbone interact. energy: -0.395 local terms energy: -78.387723 where: bonds (distance) C4'-P energy: -19.601 bonds (distance) P-C4' energy: -19.043 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -3.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -110.172749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.172749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.172749 (E_RNA) where: Base-Base interactions energy: -37.254 where: short stacking energy: -30.810 Base-Backbone interact. energy: -0.292 local terms energy: -72.627302 where: bonds (distance) C4'-P energy: -14.357 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -1.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -108.749492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.749492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.749492 (E_RNA) where: Base-Base interactions energy: -37.119 where: short stacking energy: -34.558 Base-Backbone interact. energy: -0.015 local terms energy: -71.615890 where: bonds (distance) C4'-P energy: -16.282 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -16.909 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -9.552 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: 1, replica: 4 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -395.821129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.821129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.821129 (E_RNA) where: Base-Base interactions energy: -270.832 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.007 local terms energy: -124.982634 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -38.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -382.870479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.870479 (E_RNA) where: Base-Base interactions energy: -262.260 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.006 local terms energy: -120.604420 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -32.989 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: 9 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -387.672342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.672342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.672342 (E_RNA) where: Base-Base interactions energy: -259.081 where: short stacking energy: -109.288 Base-Backbone interact. energy: -1.054 local terms energy: -127.536719 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -18.179 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -365.162448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.162448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.162448 (E_RNA) where: Base-Base interactions energy: -247.061 where: short stacking energy: -112.848 Base-Backbone interact. energy: -0.116 local terms energy: -117.985238 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -24.701 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -364.610580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610580 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -114.707 Base-Backbone interact. energy: -0.645 local terms energy: -113.109370 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -22.252 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -300.857332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.857332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.857332 (E_RNA) where: Base-Base interactions energy: -194.565 where: short stacking energy: -86.532 Base-Backbone interact. energy: -0.380 local terms energy: -105.912239 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.107 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -21.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -221.803737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.803737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.803737 (E_RNA) where: Base-Base interactions energy: -136.433 where: short stacking energy: -69.270 Base-Backbone interact. energy: -0.576 local terms energy: -84.795059 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -18.973 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -10.482 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: 6 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -132.562610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.562610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.562610 (E_RNA) where: Base-Base interactions energy: -52.676 where: short stacking energy: -41.068 Base-Backbone interact. energy: -1.705 local terms energy: -78.182086 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -21.061 flat angles C4'-P-C4' energy: -13.801 flat angles P-C4'-P energy: -13.730 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: 9, replica: 8 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -122.738483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.738483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.738483 (E_RNA) where: Base-Base interactions energy: -41.652 where: short stacking energy: -35.388 Base-Backbone interact. energy: 0.411 local terms energy: -81.497854 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -5.382 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: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -99.866433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.866433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.866433 (E_RNA) where: Base-Base interactions energy: -36.453 where: short stacking energy: -26.108 Base-Backbone interact. energy: -0.224 local terms energy: -63.189210 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -17.318 flat angles P-C4'-P energy: -7.069 tors. eta vs tors. theta energy: 5.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -390.837443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.837443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.837443 (E_RNA) where: Base-Base interactions energy: -260.821 where: short stacking energy: -116.419 Base-Backbone interact. energy: -2.528 local terms energy: -127.488266 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -19.608 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: 9 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -396.223228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.223228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.223228 (E_RNA) where: Base-Base interactions energy: -266.061 where: short stacking energy: -120.962 Base-Backbone interact. energy: -0.001 local terms energy: -130.161048 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -17.966 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: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -377.014349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.014349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.014349 (E_RNA) where: Base-Base interactions energy: -260.020 where: short stacking energy: -101.581 Base-Backbone interact. energy: -0.005 local terms energy: -116.989510 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -32.760 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: 241 Temperature: 1.050000 Total energy: -369.708218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.708218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.708218 (E_RNA) where: Base-Base interactions energy: -244.656 where: short stacking energy: -113.328 Base-Backbone interact. energy: -0.033 local terms energy: -125.018984 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -36.294 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: 10 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -371.854750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.854750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.854750 (E_RNA) where: Base-Base interactions energy: -251.676 where: short stacking energy: -112.597 Base-Backbone interact. energy: -0.005 local terms energy: -120.173444 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -17.683 flat angles C4'-P-C4' energy: -25.006 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -36.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -297.327138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.327138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.327138 (E_RNA) where: Base-Base interactions energy: -186.709 where: short stacking energy: -87.457 Base-Backbone interact. energy: -0.487 local terms energy: -110.130765 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -23.054 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -28.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -226.880970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.880970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.880970 (E_RNA) where: Base-Base interactions energy: -139.048 where: short stacking energy: -49.725 Base-Backbone interact. energy: -1.340 local terms energy: -86.493499 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -17.516 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -15.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -135.916878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.916878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.916878 (E_RNA) where: Base-Base interactions energy: -54.322 where: short stacking energy: -39.986 Base-Backbone interact. energy: -1.216 local terms energy: -80.378905 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -19.576 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.326 tors. eta vs tors. theta energy: -6.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -112.625112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.625112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.625112 (E_RNA) where: Base-Base interactions energy: -41.703 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.071 local terms energy: -70.851663 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -14.651 flat angles P-C4'-P energy: -14.497 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: 10, replica: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -120.457281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.457281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.457281 (E_RNA) where: Base-Base interactions energy: -45.583 where: short stacking energy: -30.255 Base-Backbone interact. energy: -0.625 local terms energy: -74.249660 where: bonds (distance) C4'-P energy: -22.865 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -17.069 flat angles P-C4'-P energy: -12.600 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: 1, replica: 4 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -390.652249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652249 (E_RNA) where: Base-Base interactions energy: -265.056 where: short stacking energy: -122.017 Base-Backbone interact. energy: -0.050 local terms energy: -125.546000 where: bonds (distance) C4'-P energy: -15.998 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -26.952 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -38.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -382.003737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.003737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.003737 (E_RNA) where: Base-Base interactions energy: -259.514 where: short stacking energy: -113.966 Base-Backbone interact. energy: -0.821 local terms energy: -121.669477 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -34.637 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: 3, replica: 7 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -388.526435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526435 (E_RNA) where: Base-Base interactions energy: -264.601 where: short stacking energy: -110.804 Base-Backbone interact. energy: -0.280 local terms energy: -123.646121 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -38.339 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: 1 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -377.752817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.752817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.752817 (E_RNA) where: Base-Base interactions energy: -260.294 where: short stacking energy: -113.267 Base-Backbone interact. energy: -2.932 local terms energy: -114.526916 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -15.565 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -365.941256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.941256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.941256 (E_RNA) where: Base-Base interactions energy: -259.888 where: short stacking energy: -114.584 Base-Backbone interact. energy: -0.027 local terms energy: -106.026625 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -289.332883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.332883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.332883 (E_RNA) where: Base-Base interactions energy: -200.172 where: short stacking energy: -79.666 Base-Backbone interact. energy: -0.318 local terms energy: -88.842680 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -18.777 flat angles P-C4'-P energy: -10.551 tors. eta vs tors. theta energy: -23.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -236.360875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.360875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.360875 (E_RNA) where: Base-Base interactions energy: -145.052 where: short stacking energy: -68.520 Base-Backbone interact. energy: -0.208 local terms energy: -91.100649 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -16.920 flat angles P-C4'-P energy: -16.198 tors. eta vs tors. theta energy: -19.708 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: 8, replica: 8 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -128.666044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.666044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.666044 (E_RNA) where: Base-Base interactions energy: -55.876 where: short stacking energy: -34.931 Base-Backbone interact. energy: -0.320 local terms energy: -72.470311 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: 3.661 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: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -122.030088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.030088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.030088 (E_RNA) where: Base-Base interactions energy: -54.676 where: short stacking energy: -34.859 Base-Backbone interact. energy: 1.664 local terms energy: -69.017681 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -3.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -115.547611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.547611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.547611 (E_RNA) where: Base-Base interactions energy: -39.062 where: short stacking energy: -35.734 Base-Backbone interact. energy: -0.103 local terms energy: -76.383294 where: bonds (distance) C4'-P energy: -14.795 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -20.181 flat angles P-C4'-P energy: -13.969 tors. eta vs tors. theta energy: -7.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -392.909380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.909380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.909380 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -120.349 Base-Backbone interact. energy: 1.189 local terms energy: -127.387179 where: bonds (distance) C4'-P energy: -24.978 bonds (distance) P-C4' energy: -21.171 flat angles C4'-P-C4' energy: -26.704 flat angles P-C4'-P energy: -19.871 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: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -385.111283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.111283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.111283 (E_RNA) where: Base-Base interactions energy: -259.376 where: short stacking energy: -119.936 Base-Backbone interact. energy: -0.029 local terms energy: -125.705882 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -374.376475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.376475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.376475 (E_RNA) where: Base-Base interactions energy: -262.319 where: short stacking energy: -124.878 Base-Backbone interact. energy: -0.321 local terms energy: -111.736361 where: bonds (distance) C4'-P energy: -15.544 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: -37.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -376.982910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.982910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.982910 (E_RNA) where: Base-Base interactions energy: -260.028 where: short stacking energy: -108.175 Base-Backbone interact. energy: -0.496 local terms energy: -116.458859 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -9.033 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -334.221964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.221964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.221964 (E_RNA) where: Base-Base interactions energy: -227.594 where: short stacking energy: -106.610 Base-Backbone interact. energy: -0.003 local terms energy: -106.625215 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -21.649 flat angles C4'-P-C4' energy: -19.681 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -29.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -317.705969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.705969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.705969 (E_RNA) where: Base-Base interactions energy: -214.404 where: short stacking energy: -99.833 Base-Backbone interact. energy: -0.611 local terms energy: -102.691198 where: bonds (distance) C4'-P energy: -21.096 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -13.164 tors. eta vs tors. theta energy: -23.268 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: 243 Temperature: 1.200000 Total energy: -229.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.929016 (E_RNA) where: Base-Base interactions energy: -141.527 where: short stacking energy: -55.851 Base-Backbone interact. energy: 0.808 local terms energy: -89.210698 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -18.911 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -8.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -122.123999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.123999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.123999 (E_RNA) where: Base-Base interactions energy: -47.233 where: short stacking energy: -46.489 Base-Backbone interact. energy: -0.367 local terms energy: -74.523932 where: bonds (distance) C4'-P energy: -14.133 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -2.743 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: 8 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -119.383655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.383655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.383655 (E_RNA) where: Base-Base interactions energy: -49.056 where: short stacking energy: -38.695 Base-Backbone interact. energy: -1.507 local terms energy: -68.821357 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -7.592 tors. eta vs tors. theta energy: -1.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -108.568499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.568499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.568499 (E_RNA) where: Base-Base interactions energy: -42.905 where: short stacking energy: -38.835 Base-Backbone interact. energy: 3.060 local terms energy: -68.723573 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -14.158 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -6.774 tors. eta vs tors. theta energy: -4.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -398.356283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.356283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.356283 (E_RNA) where: Base-Base interactions energy: -265.925 where: short stacking energy: -122.496 Base-Backbone interact. energy: -0.015 local terms energy: -132.416993 where: bonds (distance) C4'-P energy: -22.703 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -385.932549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.932549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.932549 (E_RNA) where: Base-Base interactions energy: -259.204 where: short stacking energy: -117.869 Base-Backbone interact. energy: -0.683 local terms energy: -126.044968 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -35.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -371.334704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.334704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.334704 (E_RNA) where: Base-Base interactions energy: -256.058 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.081 local terms energy: -115.196398 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -365.870877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.870877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.870877 (E_RNA) where: Base-Base interactions energy: -244.358 where: short stacking energy: -101.764 Base-Backbone interact. energy: 0.191 local terms energy: -121.704409 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -33.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -300.488336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.488336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.488336 (E_RNA) where: Base-Base interactions energy: -195.524 where: short stacking energy: -87.218 Base-Backbone interact. energy: -0.291 local terms energy: -104.672983 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -18.780 flat angles C4'-P-C4' energy: -21.578 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -25.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -310.345234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.345234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.345234 (E_RNA) where: Base-Base interactions energy: -206.861 where: short stacking energy: -99.004 Base-Backbone interact. energy: -0.642 local terms energy: -102.842643 where: bonds (distance) C4'-P energy: -14.593 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -29.172 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: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -234.800436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.800436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.800436 (E_RNA) where: Base-Base interactions energy: -142.888 where: short stacking energy: -65.486 Base-Backbone interact. energy: -0.252 local terms energy: -91.660439 where: bonds (distance) C4'-P energy: -18.156 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -13.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -126.782694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.782694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.782694 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -50.775 Base-Backbone interact. energy: -0.486 local terms energy: -75.410689 where: bonds (distance) C4'-P energy: -16.558 bonds (distance) P-C4' energy: -23.040 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -10.439 tors. eta vs tors. theta energy: -5.264 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: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -111.539590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.539590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.539590 (E_RNA) where: Base-Base interactions energy: -49.379 where: short stacking energy: -36.136 Base-Backbone interact. energy: 1.995 local terms energy: -64.155193 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -16.004 flat angles P-C4'-P energy: -9.119 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: 10, replica: 8 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -102.591061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.591061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.591061 (E_RNA) where: Base-Base interactions energy: -36.830 where: short stacking energy: -30.800 Base-Backbone interact. energy: 0.525 local terms energy: -66.286004 where: bonds (distance) C4'-P energy: -15.763 bonds (distance) P-C4' energy: -18.266 flat angles C4'-P-C4' energy: -14.325 flat angles P-C4'-P energy: -18.461 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: 7 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -393.843820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.843820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.843820 (E_RNA) where: Base-Base interactions energy: -266.526 where: short stacking energy: -127.591 Base-Backbone interact. energy: -0.169 local terms energy: -127.148431 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -25.623 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -37.012 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: 2, replica: 1 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -387.219536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.219536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.219536 (E_RNA) where: Base-Base interactions energy: -262.580 where: short stacking energy: -117.467 Base-Backbone interact. energy: -0.415 local terms energy: -124.224630 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -17.388 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: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -382.912968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.912968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.912968 (E_RNA) where: Base-Base interactions energy: -262.390 where: short stacking energy: -109.450 Base-Backbone interact. energy: -0.496 local terms energy: -120.026261 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -27.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -368.612038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.612038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.612038 (E_RNA) where: Base-Base interactions energy: -242.234 where: short stacking energy: -112.493 Base-Backbone interact. energy: -0.639 local terms energy: -125.739721 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -19.497 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: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -285.869512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.869512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.869512 (E_RNA) where: Base-Base interactions energy: -186.186 where: short stacking energy: -83.563 Base-Backbone interact. energy: -0.418 local terms energy: -99.264587 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -18.826 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -21.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -310.183022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.183022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.183022 (E_RNA) where: Base-Base interactions energy: -194.859 where: short stacking energy: -99.763 Base-Backbone interact. energy: -0.013 local terms energy: -115.310671 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -14.546 tors. eta vs tors. theta energy: -28.947 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: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -217.205233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.205233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.205233 (E_RNA) where: Base-Base interactions energy: -130.201 where: short stacking energy: -62.636 Base-Backbone interact. energy: -0.625 local terms energy: -86.379862 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -18.053 flat angles C4'-P-C4' energy: -16.069 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -14.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -123.663364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.663364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.663364 (E_RNA) where: Base-Base interactions energy: -59.256 where: short stacking energy: -43.549 Base-Backbone interact. energy: 2.010 local terms energy: -66.417338 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -20.086 flat angles P-C4'-P energy: -8.871 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -112.857809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.857809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.857809 (E_RNA) where: Base-Base interactions energy: -52.357 where: short stacking energy: -31.643 Base-Backbone interact. energy: 1.207 local terms energy: -61.708468 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.661 flat angles C4'-P-C4' energy: -5.322 flat angles P-C4'-P energy: -13.362 tors. eta vs tors. theta energy: 2.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -112.407597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.407597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.407597 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -27.606 Base-Backbone interact. energy: -0.115 local terms energy: -78.152636 where: bonds (distance) C4'-P energy: -17.746 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -20.439 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -7.442 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: 1 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -391.235386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.235386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.235386 (E_RNA) where: Base-Base interactions energy: -264.333 where: short stacking energy: -116.269 Base-Backbone interact. energy: -1.458 local terms energy: -125.444368 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -15.870 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: 2, replica: 7 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -376.343465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.343465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.343465 (E_RNA) where: Base-Base interactions energy: -259.722 where: short stacking energy: -117.606 Base-Backbone interact. energy: -0.239 local terms energy: -116.382341 where: bonds (distance) C4'-P energy: -19.636 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -33.248 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: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -374.387461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.387461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.387461 (E_RNA) where: Base-Base interactions energy: -254.252 where: short stacking energy: -115.076 Base-Backbone interact. energy: -0.045 local terms energy: -120.090690 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -20.813 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -21.015 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -373.118090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.118090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.118090 (E_RNA) where: Base-Base interactions energy: -250.583 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.134 local terms energy: -122.401219 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.750 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: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -341.056160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.056160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.056160 (E_RNA) where: Base-Base interactions energy: -222.564 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.663 local terms energy: -117.828971 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.356 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.550 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: 6, replica: 3 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -282.725968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.725968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.725968 (E_RNA) where: Base-Base interactions energy: -182.010 where: short stacking energy: -85.276 Base-Backbone interact. energy: -0.775 local terms energy: -99.941155 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -21.713 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -21.655 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: 246 Temperature: 1.200000 Total energy: -229.811263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.811263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.811263 (E_RNA) where: Base-Base interactions energy: -143.770 where: short stacking energy: -62.449 Base-Backbone interact. energy: -1.794 local terms energy: -84.247964 where: bonds (distance) C4'-P energy: -15.183 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -8.939 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: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -120.140434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.140434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.140434 (E_RNA) where: Base-Base interactions energy: -45.421 where: short stacking energy: -37.011 Base-Backbone interact. energy: -0.318 local terms energy: -74.400992 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -21.085 flat angles P-C4'-P energy: -8.633 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: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -117.937244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.937244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.937244 (E_RNA) where: Base-Base interactions energy: -32.210 where: short stacking energy: -25.323 Base-Backbone interact. energy: -0.360 local terms energy: -85.366708 where: bonds (distance) C4'-P energy: -18.958 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -5.800 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: 8 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -103.926679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.926679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.926679 (E_RNA) where: Base-Base interactions energy: -38.464 where: short stacking energy: -30.374 Base-Backbone interact. energy: 0.907 local terms energy: -66.369446 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -12.636 flat angles C4'-P-C4' energy: -22.898 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: 1.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -389.646681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.646681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.646681 (E_RNA) where: Base-Base interactions energy: -265.040 where: short stacking energy: -122.996 Base-Backbone interact. energy: -2.159 local terms energy: -122.447310 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -21.709 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -383.689381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.689381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.689381 (E_RNA) where: Base-Base interactions energy: -258.162 where: short stacking energy: -124.953 Base-Backbone interact. energy: -1.198 local terms energy: -124.329324 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -376.481464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.481464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.481464 (E_RNA) where: Base-Base interactions energy: -256.640 where: short stacking energy: -112.807 Base-Backbone interact. energy: -0.522 local terms energy: -119.320393 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -22.380 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -34.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -369.597219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.597219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.597219 (E_RNA) where: Base-Base interactions energy: -260.601 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.103 local terms energy: -108.893653 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -21.169 flat angles P-C4'-P energy: -11.039 tors. eta vs tors. theta energy: -35.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -347.871981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.871981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.871981 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -103.333 Base-Backbone interact. energy: -0.173 local terms energy: -116.001054 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -25.084 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -31.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -303.695314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695314 (E_RNA) where: Base-Base interactions energy: -196.169 where: short stacking energy: -90.530 Base-Backbone interact. energy: -0.545 local terms energy: -106.981317 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -13.280 tors. eta vs tors. theta energy: -23.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -248.681830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.681830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.681830 (E_RNA) where: Base-Base interactions energy: -144.642 where: short stacking energy: -65.568 Base-Backbone interact. energy: -1.134 local terms energy: -102.904867 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -19.810 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -18.778 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -153.903405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.903405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.903405 (E_RNA) where: Base-Base interactions energy: -80.313 where: short stacking energy: -54.832 Base-Backbone interact. energy: -0.307 local terms energy: -73.283400 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -16.978 flat angles C4'-P-C4' energy: -13.157 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -7.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -128.333118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.333118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.333118 (E_RNA) where: Base-Base interactions energy: -54.378 where: short stacking energy: -43.433 Base-Backbone interact. energy: -0.476 local terms energy: -73.479594 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -18.179 flat angles C4'-P-C4' energy: -17.995 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -0.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -109.294404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.294404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.294404 (E_RNA) where: Base-Base interactions energy: -45.350 where: short stacking energy: -28.308 Base-Backbone interact. energy: 1.364 local terms energy: -65.308001 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -14.750 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: 4.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -396.754740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.754740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.754740 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -123.012 Base-Backbone interact. energy: -0.001 local terms energy: -124.457202 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -18.449 tors. eta vs tors. theta energy: -34.916 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: 2, replica: 1 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -391.750517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.750517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.750517 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -118.642 Base-Backbone interact. energy: -0.017 local terms energy: -128.988958 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -22.072 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: 4 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -380.591111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.591111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.591111 (E_RNA) where: Base-Base interactions energy: -255.471 where: short stacking energy: -113.781 Base-Backbone interact. energy: 0.054 local terms energy: -125.174207 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -373.102970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.102970 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -107.130 Base-Backbone interact. energy: -0.001 local terms energy: -120.961002 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -26.672 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -295.744157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.744157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.744157 (E_RNA) where: Base-Base interactions energy: -188.205 where: short stacking energy: -86.714 Base-Backbone interact. energy: -0.135 local terms energy: -107.403838 where: bonds (distance) C4'-P energy: -21.452 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -13.822 tors. eta vs tors. theta energy: -27.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -353.801577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.801577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.801577 (E_RNA) where: Base-Base interactions energy: -237.814 where: short stacking energy: -104.385 Base-Backbone interact. energy: 0.613 local terms energy: -116.600059 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -18.164 tors. eta vs tors. theta energy: -34.740 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: 7, replica: 5 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -252.965828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.965828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.965828 (E_RNA) where: Base-Base interactions energy: -168.299 where: short stacking energy: -80.833 Base-Backbone interact. energy: -0.080 local terms energy: -84.587309 where: bonds (distance) C4'-P energy: -14.935 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -18.910 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -20.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -133.316729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.316729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.316729 (E_RNA) where: Base-Base interactions energy: -49.815 where: short stacking energy: -49.689 Base-Backbone interact. energy: -0.287 local terms energy: -83.214308 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -18.210 flat angles C4'-P-C4' energy: -21.324 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -5.516 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: 8 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -103.851051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.851051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.851051 (E_RNA) where: Base-Base interactions energy: -40.482 where: short stacking energy: -31.120 Base-Backbone interact. energy: 2.142 local terms energy: -65.511781 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -14.421 flat angles C4'-P-C4' energy: -13.955 flat angles P-C4'-P energy: -13.479 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: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -101.179455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.179455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.179455 (E_RNA) where: Base-Base interactions energy: -38.364 where: short stacking energy: -38.257 Base-Backbone interact. energy: 1.187 local terms energy: -64.002534 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -15.684 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -2.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -400.631543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.631543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.631543 (E_RNA) where: Base-Base interactions energy: -267.964 where: short stacking energy: -124.725 Base-Backbone interact. energy: -0.411 local terms energy: -132.256665 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -39.756 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: 2, replica: 4 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -376.360215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.360215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.360215 (E_RNA) where: Base-Base interactions energy: -250.859 where: short stacking energy: -106.938 Base-Backbone interact. energy: 0.585 local terms energy: -126.086365 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -19.285 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: 1 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -379.344139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.344139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.344139 (E_RNA) where: Base-Base interactions energy: -267.271 where: short stacking energy: -119.342 Base-Backbone interact. energy: -0.577 local terms energy: -111.496157 where: bonds (distance) C4'-P energy: -13.548 bonds (distance) P-C4' energy: -22.700 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -14.296 tors. eta vs tors. theta energy: -37.078 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: 7 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -378.904172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.904172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.904172 (E_RNA) where: Base-Base interactions energy: -254.355 where: short stacking energy: -109.784 Base-Backbone interact. energy: -0.013 local terms energy: -124.536424 where: bonds (distance) C4'-P energy: -24.351 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -300.945539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.945539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.945539 (E_RNA) where: Base-Base interactions energy: -199.774 where: short stacking energy: -84.254 Base-Backbone interact. energy: -0.171 local terms energy: -101.000442 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -11.540 tors. eta vs tors. theta energy: -23.181 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: 249 Temperature: 1.150000 Total energy: -357.106331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.106331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.106331 (E_RNA) where: Base-Base interactions energy: -245.533 where: short stacking energy: -113.207 Base-Backbone interact. energy: -0.003 local terms energy: -111.570131 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -17.704 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -35.124 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: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -219.302158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.302158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.302158 (E_RNA) where: Base-Base interactions energy: -123.782 where: short stacking energy: -62.740 Base-Backbone interact. energy: -0.180 local terms energy: -95.340152 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -111.936280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.936280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.936280 (E_RNA) where: Base-Base interactions energy: -35.793 where: short stacking energy: -33.627 Base-Backbone interact. energy: -0.181 local terms energy: -75.962522 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -16.111 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -3.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -126.706699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.706699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.706699 (E_RNA) where: Base-Base interactions energy: -50.762 where: short stacking energy: -35.854 Base-Backbone interact. energy: -0.801 local terms energy: -75.143352 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -17.860 flat angles P-C4'-P energy: -7.550 tors. eta vs tors. theta energy: -5.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -99.149696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.149696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.149696 (E_RNA) where: Base-Base interactions energy: -35.677 where: short stacking energy: -35.340 Base-Backbone interact. energy: 1.227 local terms energy: -64.699397 where: bonds (distance) C4'-P energy: -19.315 bonds (distance) P-C4' energy: -25.681 flat angles C4'-P-C4' energy: -15.011 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: 6.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -393.539235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.539235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.539235 (E_RNA) where: Base-Base interactions energy: -261.399 where: short stacking energy: -119.870 Base-Backbone interact. energy: -1.483 local terms energy: -130.658075 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -387.751683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.751683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.751683 (E_RNA) where: Base-Base interactions energy: -254.361 where: short stacking energy: -113.443 Base-Backbone interact. energy: -0.283 local terms energy: -133.107801 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -36.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -369.851983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.851983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.851983 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -104.431 Base-Backbone interact. energy: -0.565 local terms energy: -114.051973 where: bonds (distance) C4'-P energy: -20.147 bonds (distance) P-C4' energy: -20.418 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -15.000 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: 4, replica: 1 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -361.695151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.695151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.695151 (E_RNA) where: Base-Base interactions energy: -245.862 where: short stacking energy: -106.382 Base-Backbone interact. energy: -0.423 local terms energy: -115.410617 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -28.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -352.812059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.812059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.812059 (E_RNA) where: Base-Base interactions energy: -246.214 where: short stacking energy: -110.628 Base-Backbone interact. energy: -1.473 local terms energy: -105.125405 where: bonds (distance) C4'-P energy: -16.721 bonds (distance) P-C4' energy: -18.724 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -32.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -314.311706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.311706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.311706 (E_RNA) where: Base-Base interactions energy: -200.780 where: short stacking energy: -79.796 Base-Backbone interact. energy: -0.136 local terms energy: -113.395982 where: bonds (distance) C4'-P energy: -18.019 bonds (distance) P-C4' energy: -23.495 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -30.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -239.697389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.697389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.697389 (E_RNA) where: Base-Base interactions energy: -151.396 where: short stacking energy: -58.053 Base-Backbone interact. energy: -0.211 local terms energy: -88.089910 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.521 tors. eta vs tors. theta energy: -13.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -122.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.384640 (E_RNA) where: Base-Base interactions energy: -40.886 where: short stacking energy: -38.583 Base-Backbone interact. energy: -0.981 local terms energy: -80.517356 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -19.128 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -12.683 tors. eta vs tors. theta energy: -4.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -112.602327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.602327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.602327 (E_RNA) where: Base-Base interactions energy: -49.390 where: short stacking energy: -41.519 Base-Backbone interact. energy: -1.023 local terms energy: -62.188942 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -17.572 flat angles P-C4'-P energy: -10.945 tors. eta vs tors. theta energy: 3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -113.082019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.082019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.082019 (E_RNA) where: Base-Base interactions energy: -49.289 where: short stacking energy: -44.786 Base-Backbone interact. energy: -0.310 local terms energy: -63.483977 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -13.531 flat angles P-C4'-P energy: -3.460 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -383.766545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.766545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.766545 (E_RNA) where: Base-Base interactions energy: -263.382 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.001 local terms energy: -120.382985 where: bonds (distance) C4'-P energy: -15.995 bonds (distance) P-C4' energy: -22.551 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -36.866 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: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -384.560037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.560037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.560037 (E_RNA) where: Base-Base interactions energy: -263.939 where: short stacking energy: -120.480 Base-Backbone interact. energy: -0.734 local terms energy: -119.886173 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -20.624 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -16.868 tors. eta vs tors. theta energy: -38.206 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: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -374.080788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.080788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.080788 (E_RNA) where: Base-Base interactions energy: -250.098 where: short stacking energy: -116.884 Base-Backbone interact. energy: -0.592 local terms energy: -123.390893 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -36.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -365.371185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.371185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.371185 (E_RNA) where: Base-Base interactions energy: -244.482 where: short stacking energy: -100.158 Base-Backbone interact. energy: -0.130 local terms energy: -120.759905 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -32.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -364.452005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.452005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.452005 (E_RNA) where: Base-Base interactions energy: -246.702 where: short stacking energy: -110.178 Base-Backbone interact. energy: -1.260 local terms energy: -116.490238 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -25.039 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -17.210 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: 6, replica: 3 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -313.134736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.134736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.134736 (E_RNA) where: Base-Base interactions energy: -210.829 where: short stacking energy: -94.764 Base-Backbone interact. energy: -0.125 local terms energy: -102.180011 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -18.150 flat angles P-C4'-P energy: -10.278 tors. eta vs tors. theta energy: -31.098 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: 5 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -247.409791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.409791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.409791 (E_RNA) where: Base-Base interactions energy: -155.804 where: short stacking energy: -75.976 Base-Backbone interact. energy: -1.134 local terms energy: -90.471566 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -15.473 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -19.131 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: 2 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -122.589711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.589711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.589711 (E_RNA) where: Base-Base interactions energy: -39.086 where: short stacking energy: -35.651 Base-Backbone interact. energy: -0.138 local terms energy: -83.364752 where: bonds (distance) C4'-P energy: -20.503 bonds (distance) P-C4' energy: -24.746 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -127.300615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.300615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.300615 (E_RNA) where: Base-Base interactions energy: -53.484 where: short stacking energy: -38.241 Base-Backbone interact. energy: -0.630 local terms energy: -73.186306 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -19.147 flat angles C4'-P-C4' energy: -22.150 flat angles P-C4'-P energy: -12.419 tors. eta vs tors. theta energy: -1.280 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: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -102.732635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.732635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.732635 (E_RNA) where: Base-Base interactions energy: -48.006 where: short stacking energy: -32.015 Base-Backbone interact. energy: -1.355 local terms energy: -53.371292 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -6.906 flat angles P-C4'-P energy: -7.012 tors. eta vs tors. theta energy: 1.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -384.277212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.277212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.277212 (E_RNA) where: Base-Base interactions energy: -258.344 where: short stacking energy: -109.795 Base-Backbone interact. energy: -0.000 local terms energy: -125.932280 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -23.467 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -12.934 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: 2, replica: 9 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -383.690825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.690825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.690825 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -119.211 Base-Backbone interact. energy: -0.364 local terms energy: -127.635607 where: bonds (distance) C4'-P energy: -20.524 bonds (distance) P-C4' energy: -27.688 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -35.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -373.628209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.628209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.628209 (E_RNA) where: Base-Base interactions energy: -251.751 where: short stacking energy: -111.779 Base-Backbone interact. energy: -0.031 local terms energy: -121.845678 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -31.980 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: 1 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -370.643246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.643246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.643246 (E_RNA) where: Base-Base interactions energy: -254.144 where: short stacking energy: -105.242 Base-Backbone interact. energy: -0.005 local terms energy: -116.494272 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -20.677 flat angles P-C4'-P energy: -16.298 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: 5, replica: 10 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -340.642998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.642998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.642998 (E_RNA) where: Base-Base interactions energy: -234.730 where: short stacking energy: -105.170 Base-Backbone interact. energy: -0.170 local terms energy: -105.743209 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -28.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -272.920657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.920657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.920657 (E_RNA) where: Base-Base interactions energy: -180.225 where: short stacking energy: -71.405 Base-Backbone interact. energy: -0.735 local terms energy: -91.961168 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -15.107 tors. eta vs tors. theta energy: -14.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -234.542346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.542346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.542346 (E_RNA) where: Base-Base interactions energy: -142.421 where: short stacking energy: -63.914 Base-Backbone interact. energy: -0.226 local terms energy: -91.895701 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -11.124 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -15.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -122.533863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.533863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.533863 (E_RNA) where: Base-Base interactions energy: -48.960 where: short stacking energy: -40.037 Base-Backbone interact. energy: -0.259 local terms energy: -73.314381 where: bonds (distance) C4'-P energy: -16.555 bonds (distance) P-C4' energy: -13.945 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -5.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -122.609904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.609904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.609904 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -51.815 Base-Backbone interact. energy: -0.159 local terms energy: -70.454065 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -16.778 flat angles C4'-P-C4' energy: -12.262 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -12.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -130.200386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.200386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.200386 (E_RNA) where: Base-Base interactions energy: -67.096 where: short stacking energy: -40.216 Base-Backbone interact. energy: -0.754 local terms energy: -62.350447 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -11.572 flat angles C4'-P-C4' energy: -16.264 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -1.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -387.397558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.397558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.397558 (E_RNA) where: Base-Base interactions energy: -271.429 where: short stacking energy: -121.265 Base-Backbone interact. energy: -1.249 local terms energy: -114.719883 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -35.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -387.905719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.905719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.905719 (E_RNA) where: Base-Base interactions energy: -256.487 where: short stacking energy: -123.415 Base-Backbone interact. energy: -0.010 local terms energy: -131.409482 where: bonds (distance) C4'-P energy: -24.954 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.692 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -369.102078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.102078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.102078 (E_RNA) where: Base-Base interactions energy: -255.483 where: short stacking energy: -117.717 Base-Backbone interact. energy: -0.080 local terms energy: -113.539680 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -12.065 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: 4, replica: 1 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -373.145004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.145004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.145004 (E_RNA) where: Base-Base interactions energy: -257.751 where: short stacking energy: -109.204 Base-Backbone interact. energy: -0.072 local terms energy: -115.321355 where: bonds (distance) C4'-P energy: -18.396 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -11.512 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -362.194276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.194276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.194276 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -106.003 Base-Backbone interact. energy: -0.524 local terms energy: -111.376226 where: bonds (distance) C4'-P energy: -15.641 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -21.140 flat angles P-C4'-P energy: -14.586 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: 6, replica: 3 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -259.123128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.123128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.123128 (E_RNA) where: Base-Base interactions energy: -168.132 where: short stacking energy: -74.333 Base-Backbone interact. energy: -0.218 local terms energy: -90.773262 where: bonds (distance) C4'-P energy: -19.451 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -23.119 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -16.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -237.103804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.103804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.103804 (E_RNA) where: Base-Base interactions energy: -151.765 where: short stacking energy: -58.569 Base-Backbone interact. energy: -0.799 local terms energy: -84.539305 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -13.130 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: 8, replica: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -117.288762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.288762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.288762 (E_RNA) where: Base-Base interactions energy: -38.469 where: short stacking energy: -32.699 Base-Backbone interact. energy: 0.664 local terms energy: -79.483655 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -19.303 flat angles P-C4'-P energy: -11.180 tors. eta vs tors. theta energy: -2.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -125.462009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.462009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.462009 (E_RNA) where: Base-Base interactions energy: -63.339 where: short stacking energy: -25.080 Base-Backbone interact. energy: -0.433 local terms energy: -61.690375 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -23.237 flat angles C4'-P-C4' energy: -16.406 flat angles P-C4'-P energy: -9.473 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: 10, replica: 8 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -103.174992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.174992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.174992 (E_RNA) where: Base-Base interactions energy: -29.819 where: short stacking energy: -27.957 Base-Backbone interact. energy: -0.473 local terms energy: -72.883073 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: 2.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -400.723421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.723421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.723421 (E_RNA) where: Base-Base interactions energy: -274.884 where: short stacking energy: -123.912 Base-Backbone interact. energy: -2.752 local terms energy: -123.087072 where: bonds (distance) C4'-P energy: -21.100 bonds (distance) P-C4' energy: -23.564 flat angles C4'-P-C4' energy: -23.307 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -36.331 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: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -384.397178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.397178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.397178 (E_RNA) where: Base-Base interactions energy: -260.990 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.022 local terms energy: -123.385099 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -385.923482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.923482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.923482 (E_RNA) where: Base-Base interactions energy: -263.413 where: short stacking energy: -114.192 Base-Backbone interact. energy: -0.000 local terms energy: -122.509804 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -26.603 flat angles P-C4'-P energy: -20.058 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: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -363.841037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.841037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.841037 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -113.884 Base-Backbone interact. energy: -1.232 local terms energy: -112.815270 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -21.597 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -363.589989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.589989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.589989 (E_RNA) where: Base-Base interactions energy: -247.204 where: short stacking energy: -111.724 Base-Backbone interact. energy: -0.037 local terms energy: -116.348664 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -24.956 flat angles P-C4'-P energy: -17.547 tors. eta vs tors. theta energy: -34.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -304.678956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.678956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.678956 (E_RNA) where: Base-Base interactions energy: -201.776 where: short stacking energy: -78.501 Base-Backbone interact. energy: -0.912 local terms energy: -101.990703 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -21.837 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -245.238883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.238883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.238883 (E_RNA) where: Base-Base interactions energy: -161.790 where: short stacking energy: -59.434 Base-Backbone interact. energy: -0.425 local terms energy: -83.023637 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -12.584 flat angles C4'-P-C4' energy: -21.506 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -15.218 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: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -115.977247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.977247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.977247 (E_RNA) where: Base-Base interactions energy: -44.810 where: short stacking energy: -43.327 Base-Backbone interact. energy: 0.190 local terms energy: -71.357481 where: bonds (distance) C4'-P energy: -13.884 bonds (distance) P-C4' energy: -22.447 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -8.803 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: 8 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -123.914264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.914264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.914264 (E_RNA) where: Base-Base interactions energy: -59.041 where: short stacking energy: -31.318 Base-Backbone interact. energy: 3.496 local terms energy: -68.369141 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -16.185 flat angles P-C4'-P energy: -7.945 tors. eta vs tors. theta energy: -2.298 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: 10, replica: 6 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -117.999144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.999144 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -35.107 Base-Backbone interact. energy: 0.586 local terms energy: -75.039909 where: bonds (distance) C4'-P energy: -13.706 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -23.681 flat angles P-C4'-P energy: -11.952 tors. eta vs tors. theta energy: -3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -393.053713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.053713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.053713 (E_RNA) where: Base-Base interactions energy: -274.616 where: short stacking energy: -123.441 Base-Backbone interact. energy: -0.005 local terms energy: -118.433438 where: bonds (distance) C4'-P energy: -19.252 bonds (distance) P-C4' energy: -17.041 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -37.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -383.127187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.127187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.127187 (E_RNA) where: Base-Base interactions energy: -260.269 where: short stacking energy: -114.796 Base-Backbone interact. energy: -0.020 local terms energy: -122.838660 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -34.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -376.126924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.126924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.126924 (E_RNA) where: Base-Base interactions energy: -251.314 where: short stacking energy: -119.866 Base-Backbone interact. energy: -0.069 local terms energy: -124.743979 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.830 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -36.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -372.628745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.628745 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -115.070 Base-Backbone interact. energy: -0.027 local terms energy: -109.923774 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -16.672 flat angles C4'-P-C4' energy: -23.040 flat angles P-C4'-P energy: -16.296 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -371.704403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.704403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.704403 (E_RNA) where: Base-Base interactions energy: -249.394 where: short stacking energy: -113.408 Base-Backbone interact. energy: -0.018 local terms energy: -122.292085 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -18.945 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -36.790 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: 3 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -263.113663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.113663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.113663 (E_RNA) where: Base-Base interactions energy: -166.748 where: short stacking energy: -65.555 Base-Backbone interact. energy: 0.187 local terms energy: -96.553041 where: bonds (distance) C4'-P energy: -16.181 bonds (distance) P-C4' energy: -22.045 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -16.941 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: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -232.059759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.059759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.059759 (E_RNA) where: Base-Base interactions energy: -141.261 where: short stacking energy: -67.796 Base-Backbone interact. energy: -0.689 local terms energy: -90.109446 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -11.532 tors. eta vs tors. theta energy: -15.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -122.806632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.806632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.806632 (E_RNA) where: Base-Base interactions energy: -58.806 where: short stacking energy: -29.673 Base-Backbone interact. energy: 0.323 local terms energy: -64.324431 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -12.560 flat angles P-C4'-P energy: -12.656 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -107.347151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.347151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.347151 (E_RNA) where: Base-Base interactions energy: -35.700 where: short stacking energy: -30.000 Base-Backbone interact. energy: -1.186 local terms energy: -70.460606 where: bonds (distance) C4'-P energy: -17.524 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -16.717 flat angles P-C4'-P energy: -11.657 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: 6 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -107.567560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.567560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.567560 (E_RNA) where: Base-Base interactions energy: -37.554 where: short stacking energy: -33.451 Base-Backbone interact. energy: -0.392 local terms energy: -69.621315 where: bonds (distance) C4'-P energy: -15.947 bonds (distance) P-C4' energy: -15.934 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -4.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -389.558602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.558602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.558602 (E_RNA) where: Base-Base interactions energy: -268.892 where: short stacking energy: -119.525 Base-Backbone interact. energy: -0.428 local terms energy: -120.238883 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -15.067 tors. eta vs tors. theta energy: -37.997 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: 1 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -381.914056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.914056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.914056 (E_RNA) where: Base-Base interactions energy: -250.077 where: short stacking energy: -109.924 Base-Backbone interact. energy: -0.177 local terms energy: -131.659833 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -37.269 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: 10 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -382.186652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.186652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.186652 (E_RNA) where: Base-Base interactions energy: -258.322 where: short stacking energy: -119.146 Base-Backbone interact. energy: -0.022 local terms energy: -123.842179 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -19.475 tors. eta vs tors. theta energy: -34.886 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -391.706688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.706688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.706688 (E_RNA) where: Base-Base interactions energy: -259.583 where: short stacking energy: -119.858 Base-Backbone interact. energy: 0.404 local terms energy: -132.528285 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -369.991066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.991066 (E_RNA) where: Base-Base interactions energy: -249.019 where: short stacking energy: -109.961 Base-Backbone interact. energy: 1.591 local terms energy: -122.562558 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -32.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -281.538441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.538441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.538441 (E_RNA) where: Base-Base interactions energy: -192.060 where: short stacking energy: -69.596 Base-Backbone interact. energy: -1.344 local terms energy: -88.134014 where: bonds (distance) C4'-P energy: -16.121 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -21.353 flat angles P-C4'-P energy: -12.184 tors. eta vs tors. theta energy: -15.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -231.358716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.358716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.358716 (E_RNA) where: Base-Base interactions energy: -146.055 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.356 local terms energy: -84.947691 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -5.998 tors. eta vs tors. theta energy: -15.137 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: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -132.692044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.692044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.692044 (E_RNA) where: Base-Base interactions energy: -62.401 where: short stacking energy: -45.026 Base-Backbone interact. energy: 0.212 local terms energy: -70.502691 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -16.900 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -13.064 tors. eta vs tors. theta energy: -2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -109.990407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.990407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.990407 (E_RNA) where: Base-Base interactions energy: -43.704 where: short stacking energy: -36.861 Base-Backbone interact. energy: -0.360 local terms energy: -65.926118 where: bonds (distance) C4'-P energy: -16.257 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -11.862 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -0.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -105.175666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.175666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.175666 (E_RNA) where: Base-Base interactions energy: -36.785 where: short stacking energy: -36.785 Base-Backbone interact. energy: -0.220 local terms energy: -68.170718 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -19.634 flat angles C4'-P-C4' energy: -13.237 flat angles P-C4'-P energy: -9.488 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -390.790002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.790002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.790002 (E_RNA) where: Base-Base interactions energy: -271.853 where: short stacking energy: -127.087 Base-Backbone interact. energy: -0.002 local terms energy: -118.934582 where: bonds (distance) C4'-P energy: -17.034 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -21.094 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: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -373.574185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.574185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.574185 (E_RNA) where: Base-Base interactions energy: -254.440 where: short stacking energy: -107.162 Base-Backbone interact. energy: -0.514 local terms energy: -118.619771 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -18.829 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -21.611 tors. eta vs tors. theta energy: -29.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -372.928711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.928711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.928711 (E_RNA) where: Base-Base interactions energy: -256.317 where: short stacking energy: -115.356 Base-Backbone interact. energy: -0.316 local terms energy: -116.296478 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.090 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -31.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -372.013653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.013653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.013653 (E_RNA) where: Base-Base interactions energy: -249.171 where: short stacking energy: -114.804 Base-Backbone interact. energy: -0.001 local terms energy: -122.842395 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -21.668 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: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -361.539385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.539385 (E_RNA) where: Base-Base interactions energy: -244.547 where: short stacking energy: -103.998 Base-Backbone interact. energy: -0.383 local terms energy: -116.609570 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -11.553 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: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -301.468470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.468470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.468470 (E_RNA) where: Base-Base interactions energy: -207.379 where: short stacking energy: -89.695 Base-Backbone interact. energy: -0.070 local terms energy: -94.019309 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.170 flat angles P-C4'-P energy: -10.378 tors. eta vs tors. theta energy: -18.847 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: 257 Temperature: 1.200000 Total energy: -218.466014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.466014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.466014 (E_RNA) where: Base-Base interactions energy: -140.195 where: short stacking energy: -60.429 Base-Backbone interact. energy: 3.503 local terms energy: -81.773890 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -17.852 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: -7.363 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: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -118.410354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.410354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.410354 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -46.208 Base-Backbone interact. energy: -0.420 local terms energy: -66.563172 where: bonds (distance) C4'-P energy: -19.042 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -13.053 flat angles P-C4'-P energy: -6.787 tors. eta vs tors. theta energy: -7.983 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: 8 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -121.460831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.460831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.460831 (E_RNA) where: Base-Base interactions energy: -42.409 where: short stacking energy: -26.533 Base-Backbone interact. energy: -0.578 local terms energy: -78.473525 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -22.665 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: 0.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -120.730834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.730834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.730834 (E_RNA) where: Base-Base interactions energy: -51.702 where: short stacking energy: -40.384 Base-Backbone interact. energy: 0.566 local terms energy: -69.595128 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -18.091 flat angles P-C4'-P energy: -6.086 tors. eta vs tors. theta energy: 0.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -385.501134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501134 (E_RNA) where: Base-Base interactions energy: -259.499 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.001 local terms energy: -126.000535 where: bonds (distance) C4'-P energy: -27.120 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -26.075 flat angles P-C4'-P energy: -12.924 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: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -382.735613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.735613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.735613 (E_RNA) where: Base-Base interactions energy: -261.637 where: short stacking energy: -119.858 Base-Backbone interact. energy: -0.021 local terms energy: -121.078117 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -373.069972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.069972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.069972 (E_RNA) where: Base-Base interactions energy: -249.524 where: short stacking energy: -104.021 Base-Backbone interact. energy: -0.571 local terms energy: -122.975562 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -14.174 tors. eta vs tors. theta energy: -32.323 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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -373.578597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.578597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.578597 (E_RNA) where: Base-Base interactions energy: -255.255 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.940 local terms energy: -117.383511 where: bonds (distance) C4'-P energy: -11.058 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -351.047313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.047313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.047313 (E_RNA) where: Base-Base interactions energy: -239.274 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.146 local terms energy: -111.626626 where: bonds (distance) C4'-P energy: -12.627 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -16.635 tors. eta vs tors. theta energy: -29.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -313.579684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.579684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.579684 (E_RNA) where: Base-Base interactions energy: -211.283 where: short stacking energy: -81.147 Base-Backbone interact. energy: 1.364 local terms energy: -103.660469 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -21.249 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -23.463 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: 258 Temperature: 1.200000 Total energy: -233.742659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.742659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.742659 (E_RNA) where: Base-Base interactions energy: -142.042 where: short stacking energy: -64.663 Base-Backbone interact. energy: 1.520 local terms energy: -93.221250 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -115.060603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.060603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.060603 (E_RNA) where: Base-Base interactions energy: -45.447 where: short stacking energy: -42.748 Base-Backbone interact. energy: -0.781 local terms energy: -68.832550 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -14.904 flat angles C4'-P-C4' energy: -17.037 flat angles P-C4'-P energy: -12.881 tors. eta vs tors. theta energy: -3.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -116.114746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.114746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.114746 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -35.237 Base-Backbone interact. energy: -0.405 local terms energy: -64.217053 where: bonds (distance) C4'-P energy: -13.437 bonds (distance) P-C4' energy: -16.696 flat angles C4'-P-C4' energy: -20.506 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: 1.566 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: 8 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -120.721067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.721067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.721067 (E_RNA) where: Base-Base interactions energy: -47.899 where: short stacking energy: -36.019 Base-Backbone interact. energy: -0.168 local terms energy: -72.653914 where: bonds (distance) C4'-P energy: -14.335 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -19.084 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -3.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -386.215595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.215595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.215595 (E_RNA) where: Base-Base interactions energy: -257.154 where: short stacking energy: -112.991 Base-Backbone interact. energy: 0.363 local terms energy: -129.424852 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -30.998 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: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -391.408959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.408959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.408959 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -112.645 Base-Backbone interact. energy: -0.089 local terms energy: -129.964289 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -25.434 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -366.523411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.523411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.523411 (E_RNA) where: Base-Base interactions energy: -252.650 where: short stacking energy: -109.047 Base-Backbone interact. energy: -0.292 local terms energy: -113.581431 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -17.425 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -345.455928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.455928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.455928 (E_RNA) where: Base-Base interactions energy: -236.629 where: short stacking energy: -102.107 Base-Backbone interact. energy: -0.363 local terms energy: -108.464594 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.102 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -365.719009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.719009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.719009 (E_RNA) where: Base-Base interactions energy: -247.078 where: short stacking energy: -114.104 Base-Backbone interact. energy: -0.002 local terms energy: -118.638969 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -26.930 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -35.827 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: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -301.844485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.844485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.844485 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.353 local terms energy: -90.018199 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -14.890 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -13.816 tors. eta vs tors. theta energy: -21.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -209.095111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.095111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.095111 (E_RNA) where: Base-Base interactions energy: -132.576 where: short stacking energy: -73.830 Base-Backbone interact. energy: -0.062 local terms energy: -76.457172 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -15.967 flat angles C4'-P-C4' energy: -15.679 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -12.804 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: 6 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -167.157299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.157299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.157299 (E_RNA) where: Base-Base interactions energy: -86.426 where: short stacking energy: -55.989 Base-Backbone interact. energy: -0.712 local terms energy: -80.019242 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -16.423 flat angles P-C4'-P energy: -7.814 tors. eta vs tors. theta energy: -7.199 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -106.155402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.155402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.155402 (E_RNA) where: Base-Base interactions energy: -45.538 where: short stacking energy: -33.200 Base-Backbone interact. energy: -0.665 local terms energy: -59.952208 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -10.579 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: 4.420 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: 10, replica: 8 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -106.240163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.240163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.240163 (E_RNA) where: Base-Base interactions energy: -39.424 where: short stacking energy: -21.248 Base-Backbone interact. energy: -0.529 local terms energy: -66.287196 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -8.270 tors. eta vs tors. theta energy: 4.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -386.477597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.477597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.477597 (E_RNA) where: Base-Base interactions energy: -260.534 where: short stacking energy: -120.686 Base-Backbone interact. energy: -0.007 local terms energy: -125.936105 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.512 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: 2, replica: 1 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -375.487291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.487291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.487291 (E_RNA) where: Base-Base interactions energy: -249.961 where: short stacking energy: -114.749 Base-Backbone interact. energy: -0.805 local terms energy: -124.721743 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -25.075 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -18.206 tors. eta vs tors. theta energy: -34.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -373.660605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.660605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.660605 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -115.033 Base-Backbone interact. energy: -1.010 local terms energy: -117.965674 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -23.990 flat angles P-C4'-P energy: -16.147 tors. eta vs tors. theta energy: -34.016 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: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -350.195290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.195290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.195290 (E_RNA) where: Base-Base interactions energy: -237.935 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.951 local terms energy: -111.308927 where: bonds (distance) C4'-P energy: -16.745 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -17.636 tors. eta vs tors. theta energy: -24.606 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -363.928031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.928031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.928031 (E_RNA) where: Base-Base interactions energy: -249.160 where: short stacking energy: -113.262 Base-Backbone interact. energy: 0.874 local terms energy: -115.641999 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -24.664 flat angles P-C4'-P energy: -17.273 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: 3 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -308.436340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.436340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.436340 (E_RNA) where: Base-Base interactions energy: -212.215 where: short stacking energy: -84.674 Base-Backbone interact. energy: -0.048 local terms energy: -96.173390 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -19.304 flat angles P-C4'-P energy: -11.225 tors. eta vs tors. theta energy: -22.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -229.983820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.983820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.983820 (E_RNA) where: Base-Base interactions energy: -156.574 where: short stacking energy: -56.193 Base-Backbone interact. energy: 2.057 local terms energy: -75.466310 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -13.468 flat angles C4'-P-C4' energy: -17.329 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -162.986501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.986501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.986501 (E_RNA) where: Base-Base interactions energy: -85.486 where: short stacking energy: -44.385 Base-Backbone interact. energy: 0.260 local terms energy: -77.759860 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -1.647 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: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -125.502661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.502661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.502661 (E_RNA) where: Base-Base interactions energy: -43.036 where: short stacking energy: -40.901 Base-Backbone interact. energy: -1.370 local terms energy: -81.096000 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -21.526 flat angles C4'-P-C4' energy: -21.411 flat angles P-C4'-P energy: -9.479 tors. eta vs tors. theta energy: -8.644 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: 8 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -103.927401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.927401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.927401 (E_RNA) where: Base-Base interactions energy: -30.844 where: short stacking energy: -27.295 Base-Backbone interact. energy: 0.025 local terms energy: -73.108702 where: bonds (distance) C4'-P energy: -14.990 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -3.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -391.244940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.244940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.244940 (E_RNA) where: Base-Base interactions energy: -265.164 where: short stacking energy: -122.889 Base-Backbone interact. energy: -0.226 local terms energy: -125.854718 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -40.011 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: 1 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -370.570945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.570945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.570945 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -118.338 Base-Backbone interact. energy: -0.109 local terms energy: -107.115819 where: bonds (distance) C4'-P energy: -16.041 bonds (distance) P-C4' energy: -18.477 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -33.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -371.846101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.846101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.846101 (E_RNA) where: Base-Base interactions energy: -243.355 where: short stacking energy: -110.723 Base-Backbone interact. energy: -0.499 local terms energy: -127.992783 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -21.111 tors. eta vs tors. theta energy: -31.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -368.965683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.965683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.965683 (E_RNA) where: Base-Base interactions energy: -246.621 where: short stacking energy: -114.401 Base-Backbone interact. energy: -1.067 local terms energy: -121.278146 where: bonds (distance) C4'-P energy: -17.474 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -336.159465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.159465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.159465 (E_RNA) where: Base-Base interactions energy: -229.152 where: short stacking energy: -100.862 Base-Backbone interact. energy: -0.018 local terms energy: -106.989401 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -18.492 flat angles C4'-P-C4' energy: -21.444 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -30.456 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: 3 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -301.450580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.450580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.450580 (E_RNA) where: Base-Base interactions energy: -198.831 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.044 local terms energy: -102.575906 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -14.255 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -16.226 tors. eta vs tors. theta energy: -23.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -215.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.316219 (E_RNA) where: Base-Base interactions energy: -128.989 where: short stacking energy: -52.934 Base-Backbone interact. energy: 0.125 local terms energy: -86.452165 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -21.723 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -12.743 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: 8, replica: 6 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -182.901123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.901123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.901123 (E_RNA) where: Base-Base interactions energy: -113.022 where: short stacking energy: -45.650 Base-Backbone interact. energy: -2.969 local terms energy: -66.909710 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -18.519 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -1.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -125.572686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.572686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.572686 (E_RNA) where: Base-Base interactions energy: -48.581 where: short stacking energy: -44.117 Base-Backbone interact. energy: -0.315 local terms energy: -76.677560 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -16.608 flat angles P-C4'-P energy: -8.593 tors. eta vs tors. theta energy: -13.539 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: 8 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -99.776690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.776690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.776690 (E_RNA) where: Base-Base interactions energy: -35.308 where: short stacking energy: -25.049 Base-Backbone interact. energy: -0.775 local terms energy: -63.693640 where: bonds (distance) C4'-P energy: -18.880 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: 5.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -376.769086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.769086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.769086 (E_RNA) where: Base-Base interactions energy: -254.422 where: short stacking energy: -114.575 Base-Backbone interact. energy: 1.628 local terms energy: -123.975241 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -35.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -385.573380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.573380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.573380 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -118.113 Base-Backbone interact. energy: -0.615 local terms energy: -132.730708 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -19.831 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: 9 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -375.490940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.490940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.490940 (E_RNA) where: Base-Base interactions energy: -257.169 where: short stacking energy: -114.496 Base-Backbone interact. energy: -0.396 local terms energy: -117.926179 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -16.067 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -34.329 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: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -369.103829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.103829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.103829 (E_RNA) where: Base-Base interactions energy: -242.244 where: short stacking energy: -108.504 Base-Backbone interact. energy: -0.098 local terms energy: -126.761429 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -20.510 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -330.695704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.695704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.695704 (E_RNA) where: Base-Base interactions energy: -225.627 where: short stacking energy: -93.553 Base-Backbone interact. energy: -0.019 local terms energy: -105.050571 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.920 flat angles C4'-P-C4' energy: -16.839 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -31.836 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: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -284.330393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.330393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.330393 (E_RNA) where: Base-Base interactions energy: -206.935 where: short stacking energy: -81.680 Base-Backbone interact. energy: -0.078 local terms energy: -77.318089 where: bonds (distance) C4'-P energy: -11.251 bonds (distance) P-C4' energy: -13.374 flat angles C4'-P-C4' energy: -13.812 flat angles P-C4'-P energy: -15.263 tors. eta vs tors. theta energy: -23.619 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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -231.128297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.128297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.128297 (E_RNA) where: Base-Base interactions energy: -149.377 where: short stacking energy: -56.301 Base-Backbone interact. energy: -0.385 local terms energy: -81.366439 where: bonds (distance) C4'-P energy: -18.305 bonds (distance) P-C4' energy: -21.651 flat angles C4'-P-C4' energy: -17.646 flat angles P-C4'-P energy: -16.489 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: 8, replica: 6 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -208.591472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.591472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.591472 (E_RNA) where: Base-Base interactions energy: -133.723 where: short stacking energy: -71.368 Base-Backbone interact. energy: -0.263 local terms energy: -74.605033 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -15.604 flat angles C4'-P-C4' energy: -18.156 flat angles P-C4'-P energy: -17.000 tors. eta vs tors. theta energy: -9.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -114.830296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.830296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.830296 (E_RNA) where: Base-Base interactions energy: -53.087 where: short stacking energy: -32.319 Base-Backbone interact. energy: 1.883 local terms energy: -63.626840 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -21.532 flat angles P-C4'-P energy: -5.093 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -97.413765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.413765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.413765 (E_RNA) where: Base-Base interactions energy: -34.235 where: short stacking energy: -30.704 Base-Backbone interact. energy: -0.256 local terms energy: -62.922810 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -8.556 tors. eta vs tors. theta energy: 0.458 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: 1 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -392.400421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.400421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.400421 (E_RNA) where: Base-Base interactions energy: -267.616 where: short stacking energy: -118.173 Base-Backbone interact. energy: -0.027 local terms energy: -124.758267 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -22.661 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -35.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -387.691073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.691073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.691073 (E_RNA) where: Base-Base interactions energy: -267.932 where: short stacking energy: -117.170 Base-Backbone interact. energy: -0.446 local terms energy: -119.313963 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -18.573 flat angles C4'-P-C4' energy: -23.397 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -380.572062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.572062 (E_RNA) where: Base-Base interactions energy: -259.226 where: short stacking energy: -116.810 Base-Backbone interact. energy: -0.006 local terms energy: -121.339981 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -26.877 flat angles P-C4'-P energy: -19.337 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: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -379.258881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.258881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.258881 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -125.924 Base-Backbone interact. energy: -0.241 local terms energy: -112.456368 where: bonds (distance) C4'-P energy: -16.649 bonds (distance) P-C4' energy: -15.637 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -340.817673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.817673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.817673 (E_RNA) where: Base-Base interactions energy: -219.834 where: short stacking energy: -100.343 Base-Backbone interact. energy: -0.549 local terms energy: -120.434647 where: bonds (distance) C4'-P energy: -23.588 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -266.247418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.247418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.247418 (E_RNA) where: Base-Base interactions energy: -187.827 where: short stacking energy: -71.507 Base-Backbone interact. energy: -0.524 local terms energy: -77.896772 where: bonds (distance) C4'-P energy: -14.141 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -15.266 flat angles P-C4'-P energy: -16.214 tors. eta vs tors. theta energy: -7.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -253.489588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.489588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.489588 (E_RNA) where: Base-Base interactions energy: -167.963 where: short stacking energy: -76.333 Base-Backbone interact. energy: -0.153 local terms energy: -85.373610 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -22.604 flat angles P-C4'-P energy: -7.711 tors. eta vs tors. theta energy: -16.708 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: 8, replica: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -211.683544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.683544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.683544 (E_RNA) where: Base-Base interactions energy: -127.706 where: short stacking energy: -70.593 Base-Backbone interact. energy: -0.433 local terms energy: -83.544049 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -22.504 flat angles C4'-P-C4' energy: -17.965 flat angles P-C4'-P energy: -8.211 tors. eta vs tors. theta energy: -11.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -120.059850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.059850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.059850 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -43.184 Base-Backbone interact. energy: 0.948 local terms energy: -77.823213 where: bonds (distance) C4'-P energy: -14.853 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -18.039 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -106.378436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.378436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.378436 (E_RNA) where: Base-Base interactions energy: -38.296 where: short stacking energy: -18.509 Base-Backbone interact. energy: 0.881 local terms energy: -68.963566 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -15.741 flat angles P-C4'-P energy: -11.916 tors. eta vs tors. theta energy: 4.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -386.629359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.629359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.629359 (E_RNA) where: Base-Base interactions energy: -258.738 where: short stacking energy: -114.378 Base-Backbone interact. energy: -0.635 local terms energy: -127.256354 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -19.797 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: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -396.473445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.473445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.473445 (E_RNA) where: Base-Base interactions energy: -271.633 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.774 local terms energy: -124.066179 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -35.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -384.160437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.160437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.160437 (E_RNA) where: Base-Base interactions energy: -260.426 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.007 local terms energy: -123.727627 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -36.984 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: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -366.418615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.418615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.418615 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -108.033 Base-Backbone interact. energy: -0.587 local terms energy: -117.582728 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -36.464 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: 4 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -351.327201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.327201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.327201 (E_RNA) where: Base-Base interactions energy: -241.404 where: short stacking energy: -111.634 Base-Backbone interact. energy: -0.060 local terms energy: -109.863532 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -27.246 flat angles P-C4'-P energy: -15.530 tors. eta vs tors. theta energy: -30.442 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: 3 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -255.474483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.474483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.474483 (E_RNA) where: Base-Base interactions energy: -156.841 where: short stacking energy: -70.185 Base-Backbone interact. energy: -0.647 local terms energy: -97.986863 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -22.552 flat angles P-C4'-P energy: -17.932 tors. eta vs tors. theta energy: -17.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -215.933761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.933761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.933761 (E_RNA) where: Base-Base interactions energy: -127.296 where: short stacking energy: -65.404 Base-Backbone interact. energy: -0.772 local terms energy: -87.866361 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -22.143 flat angles P-C4'-P energy: -11.609 tors. eta vs tors. theta energy: -14.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -206.892947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.892947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.892947 (E_RNA) where: Base-Base interactions energy: -125.529 where: short stacking energy: -51.792 Base-Backbone interact. energy: -1.315 local terms energy: -80.049243 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -14.691 flat angles C4'-P-C4' energy: -20.558 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -7.286 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: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -127.864844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.864844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.864844 (E_RNA) where: Base-Base interactions energy: -52.124 where: short stacking energy: -40.632 Base-Backbone interact. energy: 0.398 local terms energy: -76.139015 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -16.666 flat angles P-C4'-P energy: -12.066 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: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -101.893755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.893755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.893755 (E_RNA) where: Base-Base interactions energy: -35.493 where: short stacking energy: -30.524 Base-Backbone interact. energy: 1.225 local terms energy: -67.625878 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -17.365 flat angles C4'-P-C4' energy: -18.022 flat angles P-C4'-P energy: -10.522 tors. eta vs tors. theta energy: -3.125 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: 1, replica: 1 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -397.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.958895 (E_RNA) where: Base-Base interactions energy: -269.477 where: short stacking energy: -117.020 Base-Backbone interact. energy: -0.033 local terms energy: -128.449002 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -26.589 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -36.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -385.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.383759 (E_RNA) where: Base-Base interactions energy: -258.428 where: short stacking energy: -109.950 Base-Backbone interact. energy: -0.015 local terms energy: -126.940500 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -17.172 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: 3, replica: 9 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -386.201629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.201629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.201629 (E_RNA) where: Base-Base interactions energy: -262.876 where: short stacking energy: -118.153 Base-Backbone interact. energy: -0.028 local terms energy: -123.297982 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -16.235 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: 4, replica: 4 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -352.626296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.626296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.626296 (E_RNA) where: Base-Base interactions energy: -242.207 where: short stacking energy: -106.916 Base-Backbone interact. energy: -0.242 local terms energy: -110.177330 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -359.125635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.125635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.125635 (E_RNA) where: Base-Base interactions energy: -245.841 where: short stacking energy: -108.231 Base-Backbone interact. energy: -0.904 local terms energy: -112.380855 where: bonds (distance) C4'-P energy: -17.850 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -16.728 tors. eta vs tors. theta energy: -32.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -274.479901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.479901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.479901 (E_RNA) where: Base-Base interactions energy: -165.269 where: short stacking energy: -81.376 Base-Backbone interact. energy: -0.005 local terms energy: -109.206107 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -17.886 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: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -212.587372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.587372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.587372 (E_RNA) where: Base-Base interactions energy: -122.970 where: short stacking energy: -64.124 Base-Backbone interact. energy: -0.256 local terms energy: -89.361052 where: bonds (distance) C4'-P energy: -15.536 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -20.969 flat angles P-C4'-P energy: -15.370 tors. eta vs tors. theta energy: -14.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -184.605323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.605323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.605323 (E_RNA) where: Base-Base interactions energy: -114.598 where: short stacking energy: -62.627 Base-Backbone interact. energy: -0.225 local terms energy: -69.781753 where: bonds (distance) C4'-P energy: -14.569 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -18.742 flat angles P-C4'-P energy: -12.548 tors. eta vs tors. theta energy: -10.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -112.094691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.094691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.094691 (E_RNA) where: Base-Base interactions energy: -38.910 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.913 local terms energy: -72.272429 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -17.614 flat angles P-C4'-P energy: -10.138 tors. eta vs tors. theta energy: -2.911 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: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -109.255225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.255225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.255225 (E_RNA) where: Base-Base interactions energy: -43.330 where: short stacking energy: -39.538 Base-Backbone interact. energy: -0.199 local terms energy: -65.726250 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -15.607 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -399.765771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.765771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.765771 (E_RNA) where: Base-Base interactions energy: -267.873 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.297 local terms energy: -131.595203 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -21.457 flat angles C4'-P-C4' energy: -25.959 flat angles P-C4'-P energy: -19.786 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: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -381.217191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217191 (E_RNA) where: Base-Base interactions energy: -262.003 where: short stacking energy: -117.575 Base-Backbone interact. energy: -0.614 local terms energy: -118.600030 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.002 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: 3, replica: 9 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -379.869053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.869053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.869053 (E_RNA) where: Base-Base interactions energy: -250.228 where: short stacking energy: -112.191 Base-Backbone interact. energy: -1.834 local terms energy: -127.806720 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -37.545 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: 4 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -359.153577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.153577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.153577 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -109.677 Base-Backbone interact. energy: -0.624 local terms energy: -116.903352 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -20.081 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -13.223 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -371.015708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.015708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.015708 (E_RNA) where: Base-Base interactions energy: -251.632 where: short stacking energy: -108.401 Base-Backbone interact. energy: -0.157 local terms energy: -119.226079 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -252.873652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.873652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.873652 (E_RNA) where: Base-Base interactions energy: -163.493 where: short stacking energy: -77.914 Base-Backbone interact. energy: -0.225 local terms energy: -89.155665 where: bonds (distance) C4'-P energy: -13.259 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -22.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -224.296946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.296946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.296946 (E_RNA) where: Base-Base interactions energy: -147.810 where: short stacking energy: -68.563 Base-Backbone interact. energy: -0.330 local terms energy: -76.156841 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -17.215 flat angles P-C4'-P energy: -7.678 tors. eta vs tors. theta energy: -10.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -207.070077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.070077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.070077 (E_RNA) where: Base-Base interactions energy: -131.011 where: short stacking energy: -54.635 Base-Backbone interact. energy: -0.275 local terms energy: -75.783886 where: bonds (distance) C4'-P energy: -15.659 bonds (distance) P-C4' energy: -19.280 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -10.043 tors. eta vs tors. theta energy: -12.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -112.253262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.253262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.253262 (E_RNA) where: Base-Base interactions energy: -51.098 where: short stacking energy: -34.957 Base-Backbone interact. energy: 1.524 local terms energy: -62.679963 where: bonds (distance) C4'-P energy: -12.283 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -15.260 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: 1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -106.519644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.519644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.519644 (E_RNA) where: Base-Base interactions energy: -43.265 where: short stacking energy: -42.248 Base-Backbone interact. energy: -1.498 local terms energy: -61.756906 where: bonds (distance) C4'-P energy: -10.124 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -12.982 flat angles P-C4'-P energy: -16.624 tors. eta vs tors. theta energy: -4.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -399.633121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.633121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.633121 (E_RNA) where: Base-Base interactions energy: -277.791 where: short stacking energy: -116.907 Base-Backbone interact. energy: -0.193 local terms energy: -121.648946 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -391.343996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.343996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.343996 (E_RNA) where: Base-Base interactions energy: -258.628 where: short stacking energy: -114.466 Base-Backbone interact. energy: -0.002 local terms energy: -132.714407 where: bonds (distance) C4'-P energy: -22.553 bonds (distance) P-C4' energy: -22.550 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -38.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -372.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.285584 (E_RNA) where: Base-Base interactions energy: -249.385 where: short stacking energy: -110.999 Base-Backbone interact. energy: -0.037 local terms energy: -122.863632 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -33.922 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: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -359.416028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.416028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.416028 (E_RNA) where: Base-Base interactions energy: -240.926 where: short stacking energy: -110.219 Base-Backbone interact. energy: -0.542 local terms energy: -117.947356 where: bonds (distance) C4'-P energy: -19.949 bonds (distance) P-C4' energy: -22.074 flat angles C4'-P-C4' energy: -23.281 flat angles P-C4'-P energy: -15.966 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -364.118653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.118653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.118653 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -109.254 Base-Backbone interact. energy: -0.897 local terms energy: -116.690846 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -32.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -245.258289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.258289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.258289 (E_RNA) where: Base-Base interactions energy: -145.059 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.272 local terms energy: -99.927407 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -11.236 tors. eta vs tors. theta energy: -17.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -220.834162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.834162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.834162 (E_RNA) where: Base-Base interactions energy: -137.781 where: short stacking energy: -56.773 Base-Backbone interact. energy: -0.206 local terms energy: -82.847122 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -8.502 tors. eta vs tors. theta energy: -10.659 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: 2 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -123.908260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.908260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.908260 (E_RNA) where: Base-Base interactions energy: -53.916 where: short stacking energy: -23.863 Base-Backbone interact. energy: -0.619 local terms energy: -69.373197 where: bonds (distance) C4'-P energy: -21.386 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -15.447 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: 4.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -208.375536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.375536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.375536 (E_RNA) where: Base-Base interactions energy: -129.163 where: short stacking energy: -55.831 Base-Backbone interact. energy: -1.008 local terms energy: -78.204552 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -18.324 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -6.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -144.000648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.000648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.000648 (E_RNA) where: Base-Base interactions energy: -68.403 where: short stacking energy: -31.715 Base-Backbone interact. energy: -0.327 local terms energy: -75.270680 where: bonds (distance) C4'-P energy: -24.656 bonds (distance) P-C4' energy: -18.650 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -2.044 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: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -391.739352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.739352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.739352 (E_RNA) where: Base-Base interactions energy: -265.197 where: short stacking energy: -126.370 Base-Backbone interact. energy: -0.002 local terms energy: -126.540343 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -36.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -388.534903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.534903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.534903 (E_RNA) where: Base-Base interactions energy: -259.075 where: short stacking energy: -119.451 Base-Backbone interact. energy: -1.661 local terms energy: -127.799566 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -384.453860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.453860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.453860 (E_RNA) where: Base-Base interactions energy: -261.673 where: short stacking energy: -118.579 Base-Backbone interact. energy: -0.001 local terms energy: -122.779045 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -39.144 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: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -360.364533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.364533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.364533 (E_RNA) where: Base-Base interactions energy: -248.735 where: short stacking energy: -102.252 Base-Backbone interact. energy: -0.594 local terms energy: -111.035475 where: bonds (distance) C4'-P energy: -22.297 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -22.348 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -30.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -376.323808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.323808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.323808 (E_RNA) where: Base-Base interactions energy: -251.828 where: short stacking energy: -112.356 Base-Backbone interact. energy: 0.188 local terms energy: -124.683703 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -259.284251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.284251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.284251 (E_RNA) where: Base-Base interactions energy: -165.483 where: short stacking energy: -57.985 Base-Backbone interact. energy: 0.385 local terms energy: -94.187066 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -18.346 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -16.152 tors. eta vs tors. theta energy: -17.198 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: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -227.465915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.465915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.465915 (E_RNA) where: Base-Base interactions energy: -138.059 where: short stacking energy: -63.426 Base-Backbone interact. energy: -0.513 local terms energy: -88.894606 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -20.919 flat angles C4'-P-C4' energy: -20.824 flat angles P-C4'-P energy: -10.363 tors. eta vs tors. theta energy: -16.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -124.655413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.655413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.655413 (E_RNA) where: Base-Base interactions energy: -43.433 where: short stacking energy: -35.401 Base-Backbone interact. energy: -0.301 local terms energy: -80.921380 where: bonds (distance) C4'-P energy: -21.339 bonds (distance) P-C4' energy: -23.501 flat angles C4'-P-C4' energy: -17.960 flat angles P-C4'-P energy: -15.337 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) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -242.529672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.529672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.529672 (E_RNA) where: Base-Base interactions energy: -153.258 where: short stacking energy: -73.405 Base-Backbone interact. energy: -0.243 local terms energy: -89.028586 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -15.573 flat angles C4'-P-C4' energy: -21.557 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -16.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -163.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.811369 (E_RNA) where: Base-Base interactions energy: -86.865 where: short stacking energy: -38.367 Base-Backbone interact. energy: -0.576 local terms energy: -76.370608 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -8.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -390.569815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.569815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.569815 (E_RNA) where: Base-Base interactions energy: -265.259 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.879 local terms energy: -124.431815 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -19.353 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: 1 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -386.492834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.492834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.492834 (E_RNA) where: Base-Base interactions energy: -267.372 where: short stacking energy: -119.907 Base-Backbone interact. energy: -0.001 local terms energy: -119.119315 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -379.163762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.163762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.163762 (E_RNA) where: Base-Base interactions energy: -253.561 where: short stacking energy: -118.163 Base-Backbone interact. energy: 0.024 local terms energy: -125.626814 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -22.967 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -365.210891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.210891 (E_RNA) where: Base-Base interactions energy: -241.873 where: short stacking energy: -109.419 Base-Backbone interact. energy: -0.324 local terms energy: -123.013312 where: bonds (distance) C4'-P energy: -19.710 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -24.867 flat angles P-C4'-P energy: -19.744 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: 5, replica: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -367.134465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.134465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.134465 (E_RNA) where: Base-Base interactions energy: -252.518 where: short stacking energy: -111.377 Base-Backbone interact. energy: -0.032 local terms energy: -114.584189 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -18.539 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -248.855175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.855175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.855175 (E_RNA) where: Base-Base interactions energy: -159.721 where: short stacking energy: -74.499 Base-Backbone interact. energy: -0.754 local terms energy: -88.380152 where: bonds (distance) C4'-P energy: -16.960 bonds (distance) P-C4' energy: -17.558 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -14.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -237.953785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.953785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.953785 (E_RNA) where: Base-Base interactions energy: -150.138 where: short stacking energy: -72.952 Base-Backbone interact. energy: -0.181 local terms energy: -87.634963 where: bonds (distance) C4'-P energy: -15.407 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -15.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -198.683420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.683420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.683420 (E_RNA) where: Base-Base interactions energy: -117.408 where: short stacking energy: -65.297 Base-Backbone interact. energy: -0.024 local terms energy: -81.251312 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -5.849 tors. eta vs tors. theta energy: -15.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -106.481984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.481984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.481984 (E_RNA) where: Base-Base interactions energy: -31.608 where: short stacking energy: -29.966 Base-Backbone interact. energy: -0.148 local terms energy: -74.725212 where: bonds (distance) C4'-P energy: -13.838 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -19.176 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: 8 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.911257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.911257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.911257 (E_RNA) where: Base-Base interactions energy: -39.766 where: short stacking energy: -39.028 Base-Backbone interact. energy: -0.229 local terms energy: -70.916296 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -16.518 flat angles C4'-P-C4' energy: -18.313 flat angles P-C4'-P energy: -5.278 tors. eta vs tors. theta energy: -11.998 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: 1 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -385.850932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.850932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.850932 (E_RNA) where: Base-Base interactions energy: -259.490 where: short stacking energy: -114.438 Base-Backbone interact. energy: -1.334 local terms energy: -125.026406 where: bonds (distance) C4'-P energy: -23.211 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.096 flat angles P-C4'-P energy: -18.590 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: 9 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -386.750719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.750719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.750719 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -120.131 Base-Backbone interact. energy: -0.072 local terms energy: -125.319092 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -371.203943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.203943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.203943 (E_RNA) where: Base-Base interactions energy: -257.289 where: short stacking energy: -115.139 Base-Backbone interact. energy: -0.291 local terms energy: -113.623292 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.162 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -375.300363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.300363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.300363 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -107.132 Base-Backbone interact. energy: -0.418 local terms energy: -114.285362 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -17.152 tors. eta vs tors. theta energy: -32.299 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: 5, replica: 7 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -364.142880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.142880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.142880 (E_RNA) where: Base-Base interactions energy: -249.117 where: short stacking energy: -114.277 Base-Backbone interact. energy: -0.139 local terms energy: -114.887242 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -19.244 flat angles C4'-P-C4' energy: -22.351 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -36.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -261.467128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.467128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.467128 (E_RNA) where: Base-Base interactions energy: -167.074 where: short stacking energy: -73.750 Base-Backbone interact. energy: -0.646 local terms energy: -93.746900 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -20.357 flat angles C4'-P-C4' energy: -19.910 flat angles P-C4'-P energy: -11.511 tors. eta vs tors. theta energy: -19.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -248.301710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.301710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.301710 (E_RNA) where: Base-Base interactions energy: -159.098 where: short stacking energy: -58.744 Base-Backbone interact. energy: -0.607 local terms energy: -88.596883 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -15.718 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: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -188.874419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.874419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.874419 (E_RNA) where: Base-Base interactions energy: -99.924 where: short stacking energy: -51.270 Base-Backbone interact. energy: -0.307 local terms energy: -88.643330 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -11.445 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -118.133582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.133582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.133582 (E_RNA) where: Base-Base interactions energy: -46.440 where: short stacking energy: -43.124 Base-Backbone interact. energy: -0.369 local terms energy: -71.324409 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -13.107 flat angles P-C4'-P energy: -8.525 tors. eta vs tors. theta energy: -5.326 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: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -106.978552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.978552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.978552 (E_RNA) where: Base-Base interactions energy: -37.040 where: short stacking energy: -36.831 Base-Backbone interact. energy: -0.534 local terms energy: -69.405088 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -18.980 flat angles C4'-P-C4' energy: -16.382 flat angles P-C4'-P energy: -9.859 tors. eta vs tors. theta energy: -0.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -394.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.516292 (E_RNA) where: Base-Base interactions energy: -264.760 where: short stacking energy: -118.767 Base-Backbone interact. energy: -0.654 local terms energy: -129.102379 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.915 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: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -390.088589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.088589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.088589 (E_RNA) where: Base-Base interactions energy: -267.344 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.741 local terms energy: -122.003871 where: bonds (distance) C4'-P energy: -20.558 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -35.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -382.009627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.009627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.009627 (E_RNA) where: Base-Base interactions energy: -257.700 where: short stacking energy: -118.286 Base-Backbone interact. energy: -0.525 local terms energy: -123.784250 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -17.747 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: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -375.306226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.306226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.306226 (E_RNA) where: Base-Base interactions energy: -258.403 where: short stacking energy: -111.777 Base-Backbone interact. energy: -0.041 local terms energy: -116.862393 where: bonds (distance) C4'-P energy: -18.339 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -31.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -369.146254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.146254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.146254 (E_RNA) where: Base-Base interactions energy: -250.903 where: short stacking energy: -110.549 Base-Backbone interact. energy: -0.676 local terms energy: -117.566980 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -13.853 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -36.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -239.872577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.872577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.872577 (E_RNA) where: Base-Base interactions energy: -150.854 where: short stacking energy: -73.829 Base-Backbone interact. energy: -0.387 local terms energy: -88.631513 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -18.968 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -17.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -246.424533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.424533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.424533 (E_RNA) where: Base-Base interactions energy: -160.619 where: short stacking energy: -68.625 Base-Backbone interact. energy: -1.356 local terms energy: -84.449551 where: bonds (distance) C4'-P energy: -18.478 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -19.387 flat angles P-C4'-P energy: -9.100 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: 8, replica: 6 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -182.511335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.511335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.511335 (E_RNA) where: Base-Base interactions energy: -97.161 where: short stacking energy: -66.026 Base-Backbone interact. energy: -0.719 local terms energy: -84.631177 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -19.565 flat angles P-C4'-P energy: -5.431 tors. eta vs tors. theta energy: -18.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -115.517885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.517885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.517885 (E_RNA) where: Base-Base interactions energy: -39.664 where: short stacking energy: -36.270 Base-Backbone interact. energy: -0.582 local terms energy: -75.272150 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -13.340 tors. eta vs tors. theta energy: 2.208 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -102.826139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.826139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.826139 (E_RNA) where: Base-Base interactions energy: -33.222 where: short stacking energy: -33.222 Base-Backbone interact. energy: -0.094 local terms energy: -69.510422 where: bonds (distance) C4'-P energy: -17.767 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -9.740 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -6.790 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: 1, replica: 10 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -384.356868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.356868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.356868 (E_RNA) where: Base-Base interactions energy: -258.764 where: short stacking energy: -117.799 Base-Backbone interact. energy: -0.056 local terms energy: -125.536753 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -37.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -388.412722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.412722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412722 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -120.145 Base-Backbone interact. energy: -0.042 local terms energy: -123.154243 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -20.192 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -34.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -374.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.460740 (E_RNA) where: Base-Base interactions energy: -258.142 where: short stacking energy: -114.324 Base-Backbone interact. energy: -0.014 local terms energy: -116.305281 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -25.202 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -28.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.372525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372525 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -114.087 Base-Backbone interact. energy: -0.461 local terms energy: -116.615915 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -17.809 tors. eta vs tors. theta energy: -33.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -350.513126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.513126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.513126 (E_RNA) where: Base-Base interactions energy: -234.790 where: short stacking energy: -105.969 Base-Backbone interact. energy: -0.623 local terms energy: -115.100210 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.996 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -17.207 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: 5 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -247.888773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.888773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.888773 (E_RNA) where: Base-Base interactions energy: -156.661 where: short stacking energy: -73.426 Base-Backbone interact. energy: -0.614 local terms energy: -90.613529 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -13.508 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: 7, replica: 3 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -270.766186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.766186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.766186 (E_RNA) where: Base-Base interactions energy: -175.682 where: short stacking energy: -72.121 Base-Backbone interact. energy: -0.282 local terms energy: -94.802085 where: bonds (distance) C4'-P energy: -16.390 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -18.517 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -211.248019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.248019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.248019 (E_RNA) where: Base-Base interactions energy: -125.401 where: short stacking energy: -67.637 Base-Backbone interact. energy: -0.966 local terms energy: -84.881407 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -15.552 tors. eta vs tors. theta energy: -11.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -111.996134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.996134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.996134 (E_RNA) where: Base-Base interactions energy: -36.509 where: short stacking energy: -27.770 Base-Backbone interact. energy: 0.997 local terms energy: -76.484134 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -17.602 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -3.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -108.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.538584 (E_RNA) where: Base-Base interactions energy: -35.559 where: short stacking energy: -27.596 Base-Backbone interact. energy: -0.338 local terms energy: -72.641570 where: bonds (distance) C4'-P energy: -12.169 bonds (distance) P-C4' energy: -25.860 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -1.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -391.071605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.071605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.071605 (E_RNA) where: Base-Base interactions energy: -269.309 where: short stacking energy: -123.116 Base-Backbone interact. energy: -0.373 local terms energy: -121.390408 where: bonds (distance) C4'-P energy: -22.162 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -37.729 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: 2, replica: 1 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -379.635602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.635602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.635602 (E_RNA) where: Base-Base interactions energy: -256.722 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.581 local terms energy: -122.332206 where: bonds (distance) C4'-P energy: -26.785 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -22.751 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -32.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -381.249869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.249869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.249869 (E_RNA) where: Base-Base interactions energy: -255.339 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.282 local terms energy: -125.628650 where: bonds (distance) C4'-P energy: -22.521 bonds (distance) P-C4' energy: -21.707 flat angles C4'-P-C4' energy: -26.300 flat angles P-C4'-P energy: -20.720 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: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -368.956982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.956982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.956982 (E_RNA) where: Base-Base interactions energy: -237.322 where: short stacking energy: -107.093 Base-Backbone interact. energy: -0.455 local terms energy: -131.180130 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -26.812 flat angles P-C4'-P energy: -19.406 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -367.033009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.033009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.033009 (E_RNA) where: Base-Base interactions energy: -255.908 where: short stacking energy: -111.707 Base-Backbone interact. energy: 0.365 local terms energy: -111.490019 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -21.098 flat angles C4'-P-C4' energy: -21.698 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -31.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -262.758828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.758828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.758828 (E_RNA) where: Base-Base interactions energy: -173.813 where: short stacking energy: -74.059 Base-Backbone interact. energy: -1.101 local terms energy: -87.845375 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -20.786 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -13.370 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: 273 Temperature: 1.200000 Total energy: -234.836811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.836811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.836811 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -71.661 Base-Backbone interact. energy: 3.954 local terms energy: -92.501867 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -21.630 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -16.849 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: 273 Temperature: 1.250000 Total energy: -227.945194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.945194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.945194 (E_RNA) where: Base-Base interactions energy: -154.809 where: short stacking energy: -63.831 Base-Backbone interact. energy: -0.848 local terms energy: -72.288341 where: bonds (distance) C4'-P energy: -18.493 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -10.733 flat angles P-C4'-P energy: -6.830 tors. eta vs tors. theta energy: -11.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -112.318490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.318490 (E_RNA) where: Base-Base interactions energy: -33.010 where: short stacking energy: -33.367 Base-Backbone interact. energy: 0.959 local terms energy: -80.267139 where: bonds (distance) C4'-P energy: -16.801 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -19.490 flat angles P-C4'-P energy: -14.206 tors. eta vs tors. theta energy: -3.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -107.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.251463 (E_RNA) where: Base-Base interactions energy: -44.574 where: short stacking energy: -28.881 Base-Backbone interact. energy: 1.696 local terms energy: -64.373119 where: bonds (distance) C4'-P energy: -20.716 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -7.819 flat angles P-C4'-P energy: -8.897 tors. eta vs tors. theta energy: -4.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -390.948949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.948949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.948949 (E_RNA) where: Base-Base interactions energy: -266.694 where: short stacking energy: -120.391 Base-Backbone interact. energy: -0.030 local terms energy: -124.224997 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -37.430 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -380.840335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.840335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.840335 (E_RNA) where: Base-Base interactions energy: -258.219 where: short stacking energy: -109.800 Base-Backbone interact. energy: -0.006 local terms energy: -122.615705 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -377.609035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.609035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.609035 (E_RNA) where: Base-Base interactions energy: -254.220 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.279 local terms energy: -123.109516 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -17.671 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: 4, replica: 9 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -365.990589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.990589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.990589 (E_RNA) where: Base-Base interactions energy: -244.026 where: short stacking energy: -115.340 Base-Backbone interact. energy: -0.703 local terms energy: -121.261115 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -24.758 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -31.318 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: 4 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -355.214371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.214371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.214371 (E_RNA) where: Base-Base interactions energy: -246.314 where: short stacking energy: -103.571 Base-Backbone interact. energy: -1.254 local terms energy: -107.646133 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.291 flat angles C4'-P-C4' energy: -16.637 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -29.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -257.207747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.207747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.207747 (E_RNA) where: Base-Base interactions energy: -164.793 where: short stacking energy: -65.632 Base-Backbone interact. energy: -0.704 local terms energy: -91.710985 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -10.173 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: 6 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -178.595453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.595453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.595453 (E_RNA) where: Base-Base interactions energy: -92.890 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.140 local terms energy: -85.565103 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -9.864 tors. eta vs tors. theta energy: -9.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -228.849490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.849490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.849490 (E_RNA) where: Base-Base interactions energy: -152.448 where: short stacking energy: -60.157 Base-Backbone interact. energy: -0.153 local terms energy: -76.248050 where: bonds (distance) C4'-P energy: -11.475 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -12.713 flat angles P-C4'-P energy: -16.648 tors. eta vs tors. theta energy: -11.385 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: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -119.817114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.817114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.817114 (E_RNA) where: Base-Base interactions energy: -43.670 where: short stacking energy: -32.703 Base-Backbone interact. energy: -0.423 local terms energy: -75.724484 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -15.387 flat angles P-C4'-P energy: -15.028 tors. eta vs tors. theta energy: -0.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -100.921843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.921843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.921843 (E_RNA) where: Base-Base interactions energy: -33.103 where: short stacking energy: -15.909 Base-Backbone interact. energy: -0.509 local terms energy: -67.309921 where: bonds (distance) C4'-P energy: -15.027 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.926 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: 1, replica: 1 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -398.271105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.271105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.271105 (E_RNA) where: Base-Base interactions energy: -264.627 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.578 local terms energy: -133.065244 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -26.987 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -386.266016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.266016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.266016 (E_RNA) where: Base-Base interactions energy: -260.403 where: short stacking energy: -115.877 Base-Backbone interact. energy: -0.004 local terms energy: -125.858271 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -20.027 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -378.498566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.498566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.498566 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -122.036 Base-Backbone interact. energy: -0.003 local terms energy: -125.231353 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -18.111 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: 9 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -375.396719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.396719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.396719 (E_RNA) where: Base-Base interactions energy: -252.111 where: short stacking energy: -112.005 Base-Backbone interact. energy: 0.691 local terms energy: -123.976511 where: bonds (distance) C4'-P energy: -20.644 bonds (distance) P-C4' energy: -20.579 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -357.134241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.134241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.134241 (E_RNA) where: Base-Base interactions energy: -251.397 where: short stacking energy: -102.930 Base-Backbone interact. energy: 1.878 local terms energy: -107.615757 where: bonds (distance) C4'-P energy: -19.521 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -20.065 tors. eta vs tors. theta energy: -28.390 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: 275 Temperature: 1.150000 Total energy: -278.369613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.369613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.369613 (E_RNA) where: Base-Base interactions energy: -185.027 where: short stacking energy: -68.283 Base-Backbone interact. energy: -0.339 local terms energy: -93.003193 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -17.644 flat angles C4'-P-C4' energy: -23.678 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -13.970 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: 7, replica: 6 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -203.806980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.806980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.806980 (E_RNA) where: Base-Base interactions energy: -118.825 where: short stacking energy: -54.915 Base-Backbone interact. energy: -0.150 local terms energy: -84.831564 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -15.637 flat angles P-C4'-P energy: -11.082 tors. eta vs tors. theta energy: -10.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -222.913208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.913208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.913208 (E_RNA) where: Base-Base interactions energy: -147.851 where: short stacking energy: -46.408 Base-Backbone interact. energy: 2.360 local terms energy: -77.421860 where: bonds (distance) C4'-P energy: -16.956 bonds (distance) P-C4' energy: -17.799 flat angles C4'-P-C4' energy: -15.805 flat angles P-C4'-P energy: -15.423 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -113.469207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.469207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.469207 (E_RNA) where: Base-Base interactions energy: -43.887 where: short stacking energy: -43.887 Base-Backbone interact. energy: -0.320 local terms energy: -69.262308 where: bonds (distance) C4'-P energy: -17.248 bonds (distance) P-C4' energy: -16.311 flat angles C4'-P-C4' energy: -14.465 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -4.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -107.826825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.826825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.826825 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -28.849 Base-Backbone interact. energy: -0.511 local terms energy: -69.825901 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -17.461 flat angles P-C4'-P energy: -9.589 tors. eta vs tors. theta energy: 2.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -395.061790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.061790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.061790 (E_RNA) where: Base-Base interactions energy: -268.664 where: short stacking energy: -119.816 Base-Backbone interact. energy: -1.077 local terms energy: -125.321152 where: bonds (distance) C4'-P energy: -21.120 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -21.882 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -385.795955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.795955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.795955 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -127.412 Base-Backbone interact. energy: -0.571 local terms energy: -114.584908 where: bonds (distance) C4'-P energy: -13.887 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -39.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -370.737584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.737584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.737584 (E_RNA) where: Base-Base interactions energy: -244.419 where: short stacking energy: -106.227 Base-Backbone interact. energy: -0.079 local terms energy: -126.239593 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.421 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -365.612086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.612086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.612086 (E_RNA) where: Base-Base interactions energy: -249.868 where: short stacking energy: -111.671 Base-Backbone interact. energy: -0.006 local terms energy: -115.738279 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.301 flat angles C4'-P-C4' energy: -21.236 flat angles P-C4'-P energy: -15.162 tors. eta vs tors. theta energy: -33.827 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: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -367.261124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.261124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.261124 (E_RNA) where: Base-Base interactions energy: -248.175 where: short stacking energy: -110.820 Base-Backbone interact. energy: -1.129 local terms energy: -117.956969 where: bonds (distance) C4'-P energy: -22.920 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -299.533433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.533433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.533433 (E_RNA) where: Base-Base interactions energy: -199.826 where: short stacking energy: -93.543 Base-Backbone interact. energy: 0.095 local terms energy: -99.802236 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.146 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -235.246246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.246246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.246246 (E_RNA) where: Base-Base interactions energy: -151.483 where: short stacking energy: -56.540 Base-Backbone interact. energy: 0.117 local terms energy: -83.880702 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -18.007 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -13.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -200.996428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.996428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.996428 (E_RNA) where: Base-Base interactions energy: -111.817 where: short stacking energy: -52.004 Base-Backbone interact. energy: 0.330 local terms energy: -89.509157 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -23.222 flat angles P-C4'-P energy: -11.307 tors. eta vs tors. theta energy: -10.647 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: 8 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -117.615833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.615833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.615833 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -36.940 Base-Backbone interact. energy: 2.402 local terms energy: -66.703730 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -14.525 flat angles P-C4'-P energy: -10.089 tors. eta vs tors. theta energy: 0.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -112.464836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.464836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.464836 (E_RNA) where: Base-Base interactions energy: -39.825 where: short stacking energy: -32.892 Base-Backbone interact. energy: -0.213 local terms energy: -72.426174 where: bonds (distance) C4'-P energy: -14.963 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -18.537 flat angles P-C4'-P energy: -13.682 tors. eta vs tors. theta energy: -3.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -395.688752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.688752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.688752 (E_RNA) where: Base-Base interactions energy: -258.741 where: short stacking energy: -121.202 Base-Backbone interact. energy: -1.262 local terms energy: -135.685887 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -21.024 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: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -382.439263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.439263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.439263 (E_RNA) where: Base-Base interactions energy: -255.157 where: short stacking energy: -116.083 Base-Backbone interact. energy: -0.103 local terms energy: -127.179509 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -376.528632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.528632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.528632 (E_RNA) where: Base-Base interactions energy: -257.599 where: short stacking energy: -109.505 Base-Backbone interact. energy: -0.490 local terms energy: -118.439333 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -35.011 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: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -369.991144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.991144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.991144 (E_RNA) where: Base-Base interactions energy: -247.591 where: short stacking energy: -108.165 Base-Backbone interact. energy: -0.404 local terms energy: -121.995930 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -24.069 flat angles P-C4'-P energy: -14.443 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -358.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.860376 (E_RNA) where: Base-Base interactions energy: -245.939 where: short stacking energy: -106.006 Base-Backbone interact. energy: -0.186 local terms energy: -112.735227 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -29.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -236.057599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.057599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.057599 (E_RNA) where: Base-Base interactions energy: -141.525 where: short stacking energy: -61.446 Base-Backbone interact. energy: -0.780 local terms energy: -93.752679 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -25.454 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -15.377 tors. eta vs tors. theta energy: -15.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -298.436442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.436442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.436442 (E_RNA) where: Base-Base interactions energy: -202.499 where: short stacking energy: -92.350 Base-Backbone interact. energy: -0.025 local terms energy: -95.912541 where: bonds (distance) C4'-P energy: -12.195 bonds (distance) P-C4' energy: -14.841 flat angles C4'-P-C4' energy: -24.030 flat angles P-C4'-P energy: -17.256 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -176.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.372847 (E_RNA) where: Base-Base interactions energy: -102.304 where: short stacking energy: -45.426 Base-Backbone interact. energy: -0.741 local terms energy: -73.327349 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -18.370 flat angles C4'-P-C4' energy: -15.204 flat angles P-C4'-P energy: -11.749 tors. eta vs tors. theta energy: -6.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -110.517618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.517618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.517618 (E_RNA) where: Base-Base interactions energy: -46.687 where: short stacking energy: -24.494 Base-Backbone interact. energy: -0.181 local terms energy: -63.649648 where: bonds (distance) C4'-P energy: -15.447 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -15.361 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 0.463 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: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -145.170961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170961 (E_RNA) where: Base-Base interactions energy: -76.863 where: short stacking energy: -60.601 Base-Backbone interact. energy: -0.181 local terms energy: -68.126462 where: bonds (distance) C4'-P energy: -13.263 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -17.914 flat angles P-C4'-P energy: -7.667 tors. eta vs tors. theta energy: -8.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -395.868420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.868420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.868420 (E_RNA) where: Base-Base interactions energy: -263.315 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.710 local terms energy: -131.843460 where: bonds (distance) C4'-P energy: -23.439 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -27.269 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -37.139 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: 2, replica: 1 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -379.189288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.189288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.189288 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -115.757 Base-Backbone interact. energy: -0.257 local terms energy: -118.994077 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -34.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -378.814865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.814865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.814865 (E_RNA) where: Base-Base interactions energy: -257.128 where: short stacking energy: -117.411 Base-Backbone interact. energy: -1.363 local terms energy: -120.324566 where: bonds (distance) C4'-P energy: -18.108 bonds (distance) P-C4' energy: -21.925 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -35.192 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: 9 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -367.131212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.131212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131212 (E_RNA) where: Base-Base interactions energy: -245.491 where: short stacking energy: -106.099 Base-Backbone interact. energy: -0.001 local terms energy: -121.638717 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -19.191 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -17.135 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: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -367.132569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.132569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.132569 (E_RNA) where: Base-Base interactions energy: -260.381 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.006 local terms energy: -106.745977 where: bonds (distance) C4'-P energy: -17.954 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -35.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -251.754028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.754028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.754028 (E_RNA) where: Base-Base interactions energy: -158.133 where: short stacking energy: -64.263 Base-Backbone interact. energy: -0.700 local terms energy: -92.921160 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -20.212 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -10.778 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: 7, replica: 3 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -293.185266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185266 (E_RNA) where: Base-Base interactions energy: -196.291 where: short stacking energy: -77.689 Base-Backbone interact. energy: -0.728 local terms energy: -96.166231 where: bonds (distance) C4'-P energy: -15.631 bonds (distance) P-C4' energy: -17.687 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -21.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -175.156795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.156795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.156795 (E_RNA) where: Base-Base interactions energy: -88.829 where: short stacking energy: -54.439 Base-Backbone interact. energy: 0.109 local terms energy: -86.436027 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -12.587 tors. eta vs tors. theta energy: -4.811 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: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -106.450983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.450983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.450983 (E_RNA) where: Base-Base interactions energy: -39.659 where: short stacking energy: -31.340 Base-Backbone interact. energy: -0.312 local terms energy: -66.480175 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -15.337 flat angles P-C4'-P energy: -8.933 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: 8 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -108.880211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.880211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.880211 (E_RNA) where: Base-Base interactions energy: -47.538 where: short stacking energy: -32.911 Base-Backbone interact. energy: -1.032 local terms energy: -60.310171 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: 2.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -394.138251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.138251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.138251 (E_RNA) where: Base-Base interactions energy: -272.116 where: short stacking energy: -120.904 Base-Backbone interact. energy: -0.013 local terms energy: -122.009224 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -19.390 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: 1 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -381.616740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.616740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.616740 (E_RNA) where: Base-Base interactions energy: -257.541 where: short stacking energy: -106.849 Base-Backbone interact. energy: -0.134 local terms energy: -123.942266 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -386.994976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.994976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.994976 (E_RNA) where: Base-Base interactions energy: -262.099 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.005 local terms energy: -124.890961 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -27.742 flat angles P-C4'-P energy: -12.638 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: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -377.909455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.909455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.909455 (E_RNA) where: Base-Base interactions energy: -251.128 where: short stacking energy: -110.635 Base-Backbone interact. energy: -0.002 local terms energy: -126.779432 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -19.275 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: 5, replica: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -362.227229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227229 (E_RNA) where: Base-Base interactions energy: -248.181 where: short stacking energy: -112.551 Base-Backbone interact. energy: -0.092 local terms energy: -113.954006 where: bonds (distance) C4'-P energy: -16.851 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -302.144718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.144718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.144718 (E_RNA) where: Base-Base interactions energy: -204.036 where: short stacking energy: -93.132 Base-Backbone interact. energy: 0.177 local terms energy: -98.285725 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -18.003 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -26.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -241.907958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.907958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.907958 (E_RNA) where: Base-Base interactions energy: -161.885 where: short stacking energy: -71.771 Base-Backbone interact. energy: -1.374 local terms energy: -78.648522 where: bonds (distance) C4'-P energy: -12.150 bonds (distance) P-C4' energy: -20.686 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -12.406 tors. eta vs tors. theta energy: -12.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -122.522704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.522704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.522704 (E_RNA) where: Base-Base interactions energy: -50.795 where: short stacking energy: -46.173 Base-Backbone interact. energy: -0.498 local terms energy: -71.229280 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -18.009 flat angles P-C4'-P energy: -3.435 tors. eta vs tors. theta energy: -6.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -127.559445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.559445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.559445 (E_RNA) where: Base-Base interactions energy: -66.180 where: short stacking energy: -46.486 Base-Backbone interact. energy: -0.279 local terms energy: -61.100445 where: bonds (distance) C4'-P energy: -14.190 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -18.514 flat angles P-C4'-P energy: -10.878 tors. eta vs tors. theta energy: 1.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -107.772288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.772288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.772288 (E_RNA) where: Base-Base interactions energy: -46.938 where: short stacking energy: -26.446 Base-Backbone interact. energy: 0.766 local terms energy: -61.601160 where: bonds (distance) C4'-P energy: -17.859 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -11.722 tors. eta vs tors. theta energy: 4.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -398.608148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.608148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.608148 (E_RNA) where: Base-Base interactions energy: -267.253 where: short stacking energy: -123.695 Base-Backbone interact. energy: -1.008 local terms energy: -130.347240 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.705 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -39.041 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: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -395.400574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.400574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.400574 (E_RNA) where: Base-Base interactions energy: -266.184 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.005 local terms energy: -129.211743 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -368.165210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.165210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.165210 (E_RNA) where: Base-Base interactions energy: -247.458 where: short stacking energy: -107.405 Base-Backbone interact. energy: 0.346 local terms energy: -121.053601 where: bonds (distance) C4'-P energy: -23.160 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -32.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -379.884323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.884323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.884323 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -107.345 Base-Backbone interact. energy: -0.001 local terms energy: -124.518499 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -33.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -361.761290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.761290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.761290 (E_RNA) where: Base-Base interactions energy: -246.685 where: short stacking energy: -118.269 Base-Backbone interact. energy: -0.486 local terms energy: -114.590458 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -18.269 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -34.065 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: 3 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -312.833781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.833781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.833781 (E_RNA) where: Base-Base interactions energy: -208.392 where: short stacking energy: -90.124 Base-Backbone interact. energy: -0.059 local terms energy: -104.382004 where: bonds (distance) C4'-P energy: -16.876 bonds (distance) P-C4' energy: -21.980 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -25.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -275.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.518413 (E_RNA) where: Base-Base interactions energy: -179.260 where: short stacking energy: -81.446 Base-Backbone interact. energy: -0.639 local terms energy: -95.619016 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -15.452 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: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -129.446799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.446799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.446799 (E_RNA) where: Base-Base interactions energy: -57.327 where: short stacking energy: -49.009 Base-Backbone interact. energy: -0.202 local terms energy: -71.917601 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -12.220 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -5.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -130.988996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.988996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.988996 (E_RNA) where: Base-Base interactions energy: -51.351 where: short stacking energy: -51.351 Base-Backbone interact. energy: -0.117 local terms energy: -79.520375 where: bonds (distance) C4'-P energy: -20.550 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -15.565 flat angles P-C4'-P energy: -10.335 tors. eta vs tors. theta energy: -8.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -113.786767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.786767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.786767 (E_RNA) where: Base-Base interactions energy: -45.727 where: short stacking energy: -45.727 Base-Backbone interact. energy: 0.884 local terms energy: -68.943662 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -16.296 flat angles P-C4'-P energy: -4.381 tors. eta vs tors. theta energy: -5.286 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: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -388.440238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440238 (E_RNA) where: Base-Base interactions energy: -265.796 where: short stacking energy: -120.759 Base-Backbone interact. energy: -0.010 local terms energy: -122.634699 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -14.522 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: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -387.956055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.956055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.956055 (E_RNA) where: Base-Base interactions energy: -262.585 where: short stacking energy: -118.121 Base-Backbone interact. energy: -0.382 local terms energy: -124.988535 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -24.207 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -38.336 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: 3, replica: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -370.703378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.703378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.703378 (E_RNA) where: Base-Base interactions energy: -253.993 where: short stacking energy: -117.180 Base-Backbone interact. energy: -0.006 local terms energy: -116.703964 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -33.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -370.817584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.817584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.817584 (E_RNA) where: Base-Base interactions energy: -248.704 where: short stacking energy: -114.316 Base-Backbone interact. energy: -0.026 local terms energy: -122.088267 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -26.605 flat angles P-C4'-P energy: -20.399 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -368.759323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.759323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.759323 (E_RNA) where: Base-Base interactions energy: -247.788 where: short stacking energy: -110.157 Base-Backbone interact. energy: -0.042 local terms energy: -120.928864 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -16.293 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: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -298.160693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160693 (E_RNA) where: Base-Base interactions energy: -197.804 where: short stacking energy: -88.702 Base-Backbone interact. energy: -1.587 local terms energy: -98.769060 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -18.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -297.467752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.467752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.467752 (E_RNA) where: Base-Base interactions energy: -202.127 where: short stacking energy: -95.831 Base-Backbone interact. energy: -2.164 local terms energy: -93.176455 where: bonds (distance) C4'-P energy: -9.573 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -30.538 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: 8, replica: 8 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -119.266163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.266163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.266163 (E_RNA) where: Base-Base interactions energy: -37.535 where: short stacking energy: -27.025 Base-Backbone interact. energy: -1.150 local terms energy: -80.581170 where: bonds (distance) C4'-P energy: -15.203 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -4.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -112.656539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.656539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.656539 (E_RNA) where: Base-Base interactions energy: -55.251 where: short stacking energy: -44.927 Base-Backbone interact. energy: -0.321 local terms energy: -57.085050 where: bonds (distance) C4'-P energy: -16.135 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -13.526 flat angles P-C4'-P energy: -9.668 tors. eta vs tors. theta energy: 2.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -110.386577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.386577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.386577 (E_RNA) where: Base-Base interactions energy: -34.393 where: short stacking energy: -25.014 Base-Backbone interact. energy: 0.347 local terms energy: -76.341035 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -21.104 flat angles C4'-P-C4' energy: -18.869 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -4.438 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: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -394.438960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.438960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.438960 (E_RNA) where: Base-Base interactions energy: -268.236 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.046 local terms energy: -126.157239 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -18.575 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -384.173603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.173603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.173603 (E_RNA) where: Base-Base interactions energy: -268.020 where: short stacking energy: -115.760 Base-Backbone interact. energy: -0.003 local terms energy: -116.150603 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -22.111 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: 3, replica: 7 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -371.848350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.848350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.848350 (E_RNA) where: Base-Base interactions energy: -248.036 where: short stacking energy: -105.254 Base-Backbone interact. energy: -0.611 local terms energy: -123.201787 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -32.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -361.011696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.011696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.011696 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -110.051 Base-Backbone interact. energy: -0.100 local terms energy: -106.893166 where: bonds (distance) C4'-P energy: -13.806 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.093 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: 5, replica: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -369.123441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.123441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.123441 (E_RNA) where: Base-Base interactions energy: -250.538 where: short stacking energy: -112.876 Base-Backbone interact. energy: -0.076 local terms energy: -118.509289 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -23.294 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -14.783 tors. eta vs tors. theta energy: -35.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -276.698016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.698016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.698016 (E_RNA) where: Base-Base interactions energy: -190.121 where: short stacking energy: -79.080 Base-Backbone interact. energy: -0.243 local terms energy: -86.334592 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -284.885268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.885268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.885268 (E_RNA) where: Base-Base interactions energy: -177.429 where: short stacking energy: -71.256 Base-Backbone interact. energy: -2.060 local terms energy: -105.396478 where: bonds (distance) C4'-P energy: -20.493 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -25.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -132.913672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.913672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.913672 (E_RNA) where: Base-Base interactions energy: -46.515 where: short stacking energy: -38.814 Base-Backbone interact. energy: -0.276 local terms energy: -86.122460 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -9.225 tors. eta vs tors. theta energy: -7.072 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: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -106.120867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.120867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.120867 (E_RNA) where: Base-Base interactions energy: -28.841 where: short stacking energy: -28.841 Base-Backbone interact. energy: -0.108 local terms energy: -77.171917 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -11.654 tors. eta vs tors. theta energy: -6.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -105.672807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.672807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.672807 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -25.180 Base-Backbone interact. energy: 0.541 local terms energy: -50.454112 where: bonds (distance) C4'-P energy: -10.935 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -13.238 flat angles P-C4'-P energy: -4.876 tors. eta vs tors. theta energy: 3.933 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: 283 Temperature: 0.900000 Total energy: -395.530333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.530333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.530333 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -121.601 Base-Backbone interact. energy: -0.268 local terms energy: -132.269832 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -27.603 flat angles P-C4'-P energy: -21.231 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: 2, replica: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -382.471144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.471144 (E_RNA) where: Base-Base interactions energy: -259.337 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.357 local terms energy: -122.777470 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -36.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -379.121876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.121876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.121876 (E_RNA) where: Base-Base interactions energy: -256.986 where: short stacking energy: -114.380 Base-Backbone interact. energy: 0.336 local terms energy: -122.472245 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -22.702 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -18.535 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: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -378.549220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.549220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.549220 (E_RNA) where: Base-Base interactions energy: -259.501 where: short stacking energy: -112.020 Base-Backbone interact. energy: -1.019 local terms energy: -118.029059 where: bonds (distance) C4'-P energy: -21.275 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -23.433 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -31.107 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: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -362.986578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.986578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.986578 (E_RNA) where: Base-Base interactions energy: -244.073 where: short stacking energy: -110.096 Base-Backbone interact. energy: 0.378 local terms energy: -119.292101 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -285.144345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.144345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.144345 (E_RNA) where: Base-Base interactions energy: -199.978 where: short stacking energy: -90.281 Base-Backbone interact. energy: -0.010 local terms energy: -85.156254 where: bonds (distance) C4'-P energy: -17.769 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -16.686 flat angles P-C4'-P energy: -8.463 tors. eta vs tors. theta energy: -25.005 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: 5 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -276.236407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.236407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.236407 (E_RNA) where: Base-Base interactions energy: -180.614 where: short stacking energy: -71.081 Base-Backbone interact. energy: -0.114 local terms energy: -95.508730 where: bonds (distance) C4'-P energy: -19.013 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -130.876132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.876132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.876132 (E_RNA) where: Base-Base interactions energy: -62.666 where: short stacking energy: -63.566 Base-Backbone interact. energy: -0.077 local terms energy: -68.132662 where: bonds (distance) C4'-P energy: -19.302 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -11.350 flat angles P-C4'-P energy: -7.985 tors. eta vs tors. theta energy: -8.501 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: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -113.943456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.943456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.943456 (E_RNA) where: Base-Base interactions energy: -45.061 where: short stacking energy: -37.421 Base-Backbone interact. energy: -0.412 local terms energy: -68.470523 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -21.144 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -9.969 tors. eta vs tors. theta energy: 0.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -105.313810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.313810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.313810 (E_RNA) where: Base-Base interactions energy: -32.991 where: short stacking energy: -22.077 Base-Backbone interact. energy: -0.499 local terms energy: -71.823736 where: bonds (distance) C4'-P energy: -15.750 bonds (distance) P-C4' energy: -22.239 flat angles C4'-P-C4' energy: -19.827 flat angles P-C4'-P energy: -14.722 tors. eta vs tors. theta energy: 0.714 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: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -405.306087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.306087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.306087 (E_RNA) where: Base-Base interactions energy: -271.061 where: short stacking energy: -120.983 Base-Backbone interact. energy: -0.019 local terms energy: -134.225943 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -19.158 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -380.089591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.089591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.089591 (E_RNA) where: Base-Base interactions energy: -253.592 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.719 local terms energy: -125.778408 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -384.005366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.005366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005366 (E_RNA) where: Base-Base interactions energy: -265.396 where: short stacking energy: -120.845 Base-Backbone interact. energy: 0.983 local terms energy: -119.592006 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -21.195 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -33.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -373.772907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.772907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.772907 (E_RNA) where: Base-Base interactions energy: -249.429 where: short stacking energy: -113.339 Base-Backbone interact. energy: -0.722 local terms energy: -123.621764 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -19.793 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -360.586881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.586881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.586881 (E_RNA) where: Base-Base interactions energy: -241.070 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.539 local terms energy: -118.977882 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.868 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: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -282.815859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.815859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.815859 (E_RNA) where: Base-Base interactions energy: -181.681 where: short stacking energy: -76.057 Base-Backbone interact. energy: -0.969 local terms energy: -100.165614 where: bonds (distance) C4'-P energy: -18.230 bonds (distance) P-C4' energy: -18.111 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -25.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -276.598240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.598240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.598240 (E_RNA) where: Base-Base interactions energy: -179.152 where: short stacking energy: -76.346 Base-Backbone interact. energy: 0.269 local terms energy: -97.714600 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -16.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -134.761767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.761767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.761767 (E_RNA) where: Base-Base interactions energy: -61.431 where: short stacking energy: -45.378 Base-Backbone interact. energy: -0.701 local terms energy: -72.629781 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -21.315 flat angles P-C4'-P energy: -11.520 tors. eta vs tors. theta energy: -0.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -116.710891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.710891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.710891 (E_RNA) where: Base-Base interactions energy: -43.409 where: short stacking energy: -36.253 Base-Backbone interact. energy: -0.165 local terms energy: -73.137463 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -11.478 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -5.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -94.394430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -94.394430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -94.394430 (E_RNA) where: Base-Base interactions energy: -32.525 where: short stacking energy: -30.286 Base-Backbone interact. energy: -0.473 local terms energy: -61.396322 where: bonds (distance) C4'-P energy: -18.625 bonds (distance) P-C4' energy: -16.553 flat angles C4'-P-C4' energy: -19.425 flat angles P-C4'-P energy: -10.112 tors. eta vs tors. theta energy: 3.319 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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -391.766778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.766778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.766778 (E_RNA) where: Base-Base interactions energy: -262.633 where: short stacking energy: -120.195 Base-Backbone interact. energy: -0.802 local terms energy: -128.332430 where: bonds (distance) C4'-P energy: -22.671 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -39.218 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: 285 Temperature: 0.950000 Total energy: -377.085961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.085961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.085961 (E_RNA) where: Base-Base interactions energy: -260.153 where: short stacking energy: -116.575 Base-Backbone interact. energy: -0.340 local terms energy: -116.593155 where: bonds (distance) C4'-P energy: -17.104 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -18.699 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: 3, replica: 1 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -384.574773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.574773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.574773 (E_RNA) where: Base-Base interactions energy: -263.636 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.014 local terms energy: -120.924142 where: bonds (distance) C4'-P energy: -17.353 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -17.504 tors. eta vs tors. theta energy: -34.930 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -364.827245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.827245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.827245 (E_RNA) where: Base-Base interactions energy: -241.836 where: short stacking energy: -110.981 Base-Backbone interact. energy: 0.428 local terms energy: -123.419305 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -22.976 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -367.342264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.342264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.342264 (E_RNA) where: Base-Base interactions energy: -244.614 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.034 local terms energy: -122.694536 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -21.514 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: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -274.509503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.509503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.509503 (E_RNA) where: Base-Base interactions energy: -177.828 where: short stacking energy: -76.334 Base-Backbone interact. energy: -0.339 local terms energy: -96.343072 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -18.287 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -19.230 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -254.492135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.492135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.492135 (E_RNA) where: Base-Base interactions energy: -153.712 where: short stacking energy: -68.362 Base-Backbone interact. energy: -0.856 local terms energy: -99.924085 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -16.319 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: 6 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -121.916970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.916970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.916970 (E_RNA) where: Base-Base interactions energy: -48.706 where: short stacking energy: -38.292 Base-Backbone interact. energy: 2.012 local terms energy: -75.222298 where: bonds (distance) C4'-P energy: -16.051 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -8.905 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -113.595277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.595277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.595277 (E_RNA) where: Base-Base interactions energy: -41.314 where: short stacking energy: -41.314 Base-Backbone interact. energy: 0.395 local terms energy: -72.675984 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -18.255 flat angles P-C4'-P energy: -9.681 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: 10, replica: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -111.419880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.419880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.419880 (E_RNA) where: Base-Base interactions energy: -39.841 where: short stacking energy: -38.108 Base-Backbone interact. energy: -0.188 local terms energy: -71.390861 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -19.522 flat angles P-C4'-P energy: -14.541 tors. eta vs tors. theta energy: -4.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -390.319049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.319049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.319049 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -117.716 Base-Backbone interact. energy: -0.030 local terms energy: -128.346974 where: bonds (distance) C4'-P energy: -21.725 bonds (distance) P-C4' energy: -25.231 flat angles C4'-P-C4' energy: -25.833 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -36.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -376.734905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.734905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.734905 (E_RNA) where: Base-Base interactions energy: -249.911 where: short stacking energy: -109.328 Base-Backbone interact. energy: -0.035 local terms energy: -126.788560 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.190 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: 286 Temperature: 1.000000 Total energy: -375.684981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.684981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.684981 (E_RNA) where: Base-Base interactions energy: -251.432 where: short stacking energy: -116.506 Base-Backbone interact. energy: -0.003 local terms energy: -124.249513 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -24.230 flat angles P-C4'-P energy: -19.472 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: 4, replica: 9 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -361.930420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.930420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.930420 (E_RNA) where: Base-Base interactions energy: -250.110 where: short stacking energy: -107.213 Base-Backbone interact. energy: -0.002 local terms energy: -111.818341 where: bonds (distance) C4'-P energy: -18.567 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -28.695 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: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -348.282727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.282727 (E_RNA) where: Base-Base interactions energy: -229.151 where: short stacking energy: -87.797 Base-Backbone interact. energy: -0.530 local terms energy: -118.601831 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -22.096 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -29.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -281.431575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.431575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.431575 (E_RNA) where: Base-Base interactions energy: -185.422 where: short stacking energy: -79.556 Base-Backbone interact. energy: 1.242 local terms energy: -97.251901 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -267.982199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.982199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.982199 (E_RNA) where: Base-Base interactions energy: -177.665 where: short stacking energy: -68.659 Base-Backbone interact. energy: 2.039 local terms energy: -92.355951 where: bonds (distance) C4'-P energy: -15.987 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -23.674 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -13.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -113.454700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.454700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.454700 (E_RNA) where: Base-Base interactions energy: -38.349 where: short stacking energy: -30.541 Base-Backbone interact. energy: -0.053 local terms energy: -75.053211 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -20.704 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -4.137 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: 2 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -114.175047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.175047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.175047 (E_RNA) where: Base-Base interactions energy: -53.847 where: short stacking energy: -37.641 Base-Backbone interact. energy: 5.292 local terms energy: -65.619612 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -17.335 flat angles C4'-P-C4' energy: -19.502 flat angles P-C4'-P energy: -5.225 tors. eta vs tors. theta energy: -0.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -113.200050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.200050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.200050 (E_RNA) where: Base-Base interactions energy: -36.506 where: short stacking energy: -33.209 Base-Backbone interact. energy: 0.762 local terms energy: -77.455533 where: bonds (distance) C4'-P energy: -16.362 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -11.524 tors. eta vs tors. theta energy: -0.546 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -386.734044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.734044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.734044 (E_RNA) where: Base-Base interactions energy: -267.744 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.668 local terms energy: -118.321876 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -21.961 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -36.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -378.624109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.624109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.624109 (E_RNA) where: Base-Base interactions energy: -251.302 where: short stacking energy: -112.157 Base-Backbone interact. energy: -1.197 local terms energy: -126.124928 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -27.165 flat angles P-C4'-P energy: -19.524 tors. eta vs tors. theta energy: -33.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -369.688001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.688001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.688001 (E_RNA) where: Base-Base interactions energy: -246.688 where: short stacking energy: -106.412 Base-Backbone interact. energy: -0.868 local terms energy: -122.132672 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -25.572 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -34.451 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: 9 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -362.231537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.231537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.231537 (E_RNA) where: Base-Base interactions energy: -243.831 where: short stacking energy: -110.940 Base-Backbone interact. energy: -0.013 local terms energy: -118.387379 where: bonds (distance) C4'-P energy: -20.691 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -21.681 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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -357.680288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.680288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.680288 (E_RNA) where: Base-Base interactions energy: -245.217 where: short stacking energy: -108.705 Base-Backbone interact. energy: -0.006 local terms energy: -112.457521 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -20.006 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -280.950569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.950569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.950569 (E_RNA) where: Base-Base interactions energy: -181.808 where: short stacking energy: -74.823 Base-Backbone interact. energy: -0.022 local terms energy: -99.120083 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -20.243 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -279.907070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.907070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.907070 (E_RNA) where: Base-Base interactions energy: -186.016 where: short stacking energy: -83.616 Base-Backbone interact. energy: -1.016 local terms energy: -92.874918 where: bonds (distance) C4'-P energy: -19.215 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: -17.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -174.142389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.142389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.142389 (E_RNA) where: Base-Base interactions energy: -86.141 where: short stacking energy: -49.676 Base-Backbone interact. energy: -0.475 local terms energy: -87.526434 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -13.907 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: 9, replica: 6 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -115.164743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.164743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.164743 (E_RNA) where: Base-Base interactions energy: -39.776 where: short stacking energy: -26.206 Base-Backbone interact. energy: -1.109 local terms energy: -74.280069 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -17.837 flat angles P-C4'-P energy: -5.390 tors. eta vs tors. theta energy: -1.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -100.948640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.948640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.948640 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -29.689 Base-Backbone interact. energy: -0.201 local terms energy: -60.416635 where: bonds (distance) C4'-P energy: -20.272 bonds (distance) P-C4' energy: -16.925 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -12.835 tors. eta vs tors. theta energy: 5.546 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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -390.334356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334356 (E_RNA) where: Base-Base interactions energy: -265.122 where: short stacking energy: -129.265 Base-Backbone interact. energy: -0.156 local terms energy: -125.055819 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -16.849 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -39.482 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -379.937257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.937257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.937257 (E_RNA) where: Base-Base interactions energy: -253.537 where: short stacking energy: -116.071 Base-Backbone interact. energy: -0.687 local terms energy: -125.713061 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -20.749 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -39.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -391.452419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.452419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.452419 (E_RNA) where: Base-Base interactions energy: -263.094 where: short stacking energy: -117.848 Base-Backbone interact. energy: -0.298 local terms energy: -128.060440 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -35.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -363.338594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.338594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.338594 (E_RNA) where: Base-Base interactions energy: -254.824 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.715 local terms energy: -107.799669 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -19.914 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -31.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -357.164811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.164811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.164811 (E_RNA) where: Base-Base interactions energy: -241.019 where: short stacking energy: -107.631 Base-Backbone interact. energy: -0.002 local terms energy: -116.144485 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -22.699 flat angles P-C4'-P energy: -19.177 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: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -292.009391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.009391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.009391 (E_RNA) where: Base-Base interactions energy: -185.866 where: short stacking energy: -75.514 Base-Backbone interact. energy: -0.420 local terms energy: -105.723349 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -12.067 tors. eta vs tors. theta energy: -23.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -257.738657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.738657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.738657 (E_RNA) where: Base-Base interactions energy: -176.427 where: short stacking energy: -68.777 Base-Backbone interact. energy: -0.263 local terms energy: -81.048831 where: bonds (distance) C4'-P energy: -14.397 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -13.186 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -16.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -121.309636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.309636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.309636 (E_RNA) where: Base-Base interactions energy: -49.985 where: short stacking energy: -48.256 Base-Backbone interact. energy: -0.042 local terms energy: -71.283273 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -13.708 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -6.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -110.167542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.167542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.167542 (E_RNA) where: Base-Base interactions energy: -37.167 where: short stacking energy: -35.574 Base-Backbone interact. energy: -0.554 local terms energy: -72.447454 where: bonds (distance) C4'-P energy: -21.515 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -15.609 flat angles P-C4'-P energy: -8.919 tors. eta vs tors. theta energy: -0.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -105.419085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.419085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.419085 (E_RNA) where: Base-Base interactions energy: -36.782 where: short stacking energy: -27.671 Base-Backbone interact. energy: 1.193 local terms energy: -69.830357 where: bonds (distance) C4'-P energy: -19.944 bonds (distance) P-C4' energy: -15.607 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -7.569 tors. eta vs tors. theta energy: -3.371 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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -386.688976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.688976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.688976 (E_RNA) where: Base-Base interactions energy: -260.804 where: short stacking energy: -121.242 Base-Backbone interact. energy: 0.071 local terms energy: -125.955684 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -24.040 flat angles C4'-P-C4' energy: -25.929 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -36.898 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: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -391.711764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.711764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.711764 (E_RNA) where: Base-Base interactions energy: -263.421 where: short stacking energy: -124.340 Base-Backbone interact. energy: -0.018 local terms energy: -128.272584 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.055 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -39.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -386.450723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.450723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.450723 (E_RNA) where: Base-Base interactions energy: -266.951 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.001 local terms energy: -119.498481 where: bonds (distance) C4'-P energy: -19.269 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -34.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -376.206147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.206147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.206147 (E_RNA) where: Base-Base interactions energy: -260.566 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.001 local terms energy: -115.639130 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -24.434 flat angles P-C4'-P energy: -15.165 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: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -350.213578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.213578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.213578 (E_RNA) where: Base-Base interactions energy: -239.228 where: short stacking energy: -108.976 Base-Backbone interact. energy: -0.000 local terms energy: -110.985544 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -18.888 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -37.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -278.677356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.677356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.677356 (E_RNA) where: Base-Base interactions energy: -179.919 where: short stacking energy: -70.677 Base-Backbone interact. energy: -0.655 local terms energy: -98.103243 where: bonds (distance) C4'-P energy: -20.960 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.372 flat angles P-C4'-P energy: -17.347 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: 3 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -245.099368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.099368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.099368 (E_RNA) where: Base-Base interactions energy: -155.750 where: short stacking energy: -58.662 Base-Backbone interact. energy: -0.126 local terms energy: -89.223286 where: bonds (distance) C4'-P energy: -15.047 bonds (distance) P-C4' energy: -21.470 flat angles C4'-P-C4' energy: -23.242 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -14.104 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: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -118.916657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.916657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.916657 (E_RNA) where: Base-Base interactions energy: -45.090 where: short stacking energy: -40.327 Base-Backbone interact. energy: -0.332 local terms energy: -73.494767 where: bonds (distance) C4'-P energy: -17.413 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -12.862 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -108.034650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.034650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.034650 (E_RNA) where: Base-Base interactions energy: -33.871 where: short stacking energy: -30.965 Base-Backbone interact. energy: -0.176 local terms energy: -73.987803 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: 0.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -111.758585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.758585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.758585 (E_RNA) where: Base-Base interactions energy: -57.563 where: short stacking energy: -31.913 Base-Backbone interact. energy: -0.403 local terms energy: -53.792623 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -7.831 flat angles P-C4'-P energy: -9.642 tors. eta vs tors. theta energy: 3.557 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: 1, replica: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -390.016920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.016920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.016920 (E_RNA) where: Base-Base interactions energy: -261.374 where: short stacking energy: -115.660 Base-Backbone interact. energy: -0.242 local terms energy: -128.400121 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.333 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: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -391.549484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.549484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.549484 (E_RNA) where: Base-Base interactions energy: -263.597 where: short stacking energy: -119.177 Base-Backbone interact. energy: -2.472 local terms energy: -125.480073 where: bonds (distance) C4'-P energy: -23.071 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -38.580 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: 1 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -380.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.358959 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -116.402 Base-Backbone interact. energy: -0.537 local terms energy: -123.713564 where: bonds (distance) C4'-P energy: -19.961 bonds (distance) P-C4' energy: -25.596 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -33.537 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -371.573927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.573927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.573927 (E_RNA) where: Base-Base interactions energy: -253.472 where: short stacking energy: -120.441 Base-Backbone interact. energy: -0.234 local terms energy: -117.868313 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -20.521 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -358.375979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.375979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.375979 (E_RNA) where: Base-Base interactions energy: -242.655 where: short stacking energy: -107.245 Base-Backbone interact. energy: -0.239 local terms energy: -115.482195 where: bonds (distance) C4'-P energy: -15.810 bonds (distance) P-C4' energy: -25.964 flat angles C4'-P-C4' energy: -21.242 flat angles P-C4'-P energy: -17.283 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: 6, replica: 5 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -268.814353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.814353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.814353 (E_RNA) where: Base-Base interactions energy: -179.236 where: short stacking energy: -70.461 Base-Backbone interact. energy: 0.375 local terms energy: -89.953074 where: bonds (distance) C4'-P energy: -15.304 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -19.830 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -14.627 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: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -124.729043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.729043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.729043 (E_RNA) where: Base-Base interactions energy: -53.335 where: short stacking energy: -45.374 Base-Backbone interact. energy: -0.371 local terms energy: -71.022346 where: bonds (distance) C4'-P energy: -14.601 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -17.680 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -272.689334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.689334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.689334 (E_RNA) where: Base-Base interactions energy: -183.097 where: short stacking energy: -74.635 Base-Backbone interact. energy: -0.198 local terms energy: -89.394174 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -19.886 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -18.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -118.272696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.272696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.272696 (E_RNA) where: Base-Base interactions energy: -46.235 where: short stacking energy: -34.139 Base-Backbone interact. energy: 2.197 local terms energy: -74.234583 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -22.149 flat angles C4'-P-C4' energy: -12.802 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -4.420 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: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -117.781356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.781356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.781356 (E_RNA) where: Base-Base interactions energy: -37.329 where: short stacking energy: -33.805 Base-Backbone interact. energy: -0.251 local terms energy: -80.201446 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -18.836 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: 0.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -386.555578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.555578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.555578 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.688 local terms energy: -127.356066 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -38.507 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: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -379.691427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.691427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.691427 (E_RNA) where: Base-Base interactions energy: -256.458 where: short stacking energy: -112.874 Base-Backbone interact. energy: 0.024 local terms energy: -123.257934 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -20.453 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -18.907 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: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -381.978158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.978158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.978158 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.022 local terms energy: -119.315288 where: bonds (distance) C4'-P energy: -15.949 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -37.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -375.324360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.324360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.324360 (E_RNA) where: Base-Base interactions energy: -254.484 where: short stacking energy: -112.401 Base-Backbone interact. energy: -0.010 local terms energy: -120.830557 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.595 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -37.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -364.963613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.963613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.963613 (E_RNA) where: Base-Base interactions energy: -246.783 where: short stacking energy: -109.671 Base-Backbone interact. energy: -0.621 local terms energy: -117.559184 where: bonds (distance) C4'-P energy: -12.867 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -258.319709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.319709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.319709 (E_RNA) where: Base-Base interactions energy: -158.164 where: short stacking energy: -78.872 Base-Backbone interact. energy: -0.752 local terms energy: -99.404190 where: bonds (distance) C4'-P energy: -19.855 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -13.618 tors. eta vs tors. theta energy: -21.514 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: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -133.477885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.477885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.477885 (E_RNA) where: Base-Base interactions energy: -53.698 where: short stacking energy: -42.683 Base-Backbone interact. energy: -0.776 local terms energy: -79.003864 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -10.773 tors. eta vs tors. theta energy: -2.499 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: 8, replica: 3 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -270.480215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.480215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.480215 (E_RNA) where: Base-Base interactions energy: -178.618 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.669 local terms energy: -91.193473 where: bonds (distance) C4'-P energy: -15.541 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -11.554 tors. eta vs tors. theta energy: -21.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -128.048375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.048375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.048375 (E_RNA) where: Base-Base interactions energy: -52.920 where: short stacking energy: -52.920 Base-Backbone interact. energy: -0.108 local terms energy: -75.021030 where: bonds (distance) C4'-P energy: -19.745 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -12.715 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -3.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -105.798297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.798297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.798297 (E_RNA) where: Base-Base interactions energy: -46.747 where: short stacking energy: -46.747 Base-Backbone interact. energy: -0.118 local terms energy: -58.933002 where: bonds (distance) C4'-P energy: -15.088 bonds (distance) P-C4' energy: -15.360 flat angles C4'-P-C4' energy: -16.692 flat angles P-C4'-P energy: -7.864 tors. eta vs tors. theta energy: -3.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -385.892347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.892347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.892347 (E_RNA) where: Base-Base interactions energy: -264.853 where: short stacking energy: -118.703 Base-Backbone interact. energy: -0.002 local terms energy: -121.037690 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -36.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -375.068591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.068591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.068591 (E_RNA) where: Base-Base interactions energy: -257.916 where: short stacking energy: -113.394 Base-Backbone interact. energy: 0.698 local terms energy: -117.850404 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -21.543 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -29.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -378.736204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.736204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.736204 (E_RNA) where: Base-Base interactions energy: -259.054 where: short stacking energy: -110.867 Base-Backbone interact. energy: 0.838 local terms energy: -120.520468 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -375.706319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.706319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.706319 (E_RNA) where: Base-Base interactions energy: -261.064 where: short stacking energy: -114.508 Base-Backbone interact. energy: -1.193 local terms energy: -113.449491 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -366.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.183530 (E_RNA) where: Base-Base interactions energy: -247.674 where: short stacking energy: -110.125 Base-Backbone interact. energy: -0.745 local terms energy: -117.764299 where: bonds (distance) C4'-P energy: -15.960 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -30.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -239.079270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.079270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.079270 (E_RNA) where: Base-Base interactions energy: -136.237 where: short stacking energy: -67.798 Base-Backbone interact. energy: -0.475 local terms energy: -102.367154 where: bonds (distance) C4'-P energy: -15.301 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -24.745 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -17.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -292.195484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.195484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.195484 (E_RNA) where: Base-Base interactions energy: -197.031 where: short stacking energy: -87.207 Base-Backbone interact. energy: -1.636 local terms energy: -93.528415 where: bonds (distance) C4'-P energy: -20.723 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -17.174 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -21.722 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: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -123.798694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.798694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.798694 (E_RNA) where: Base-Base interactions energy: -51.823 where: short stacking energy: -37.009 Base-Backbone interact. energy: -0.580 local terms energy: -71.395623 where: bonds (distance) C4'-P energy: -14.219 bonds (distance) P-C4' energy: -17.592 flat angles C4'-P-C4' energy: -15.925 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -9.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -121.101843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.101843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.101843 (E_RNA) where: Base-Base interactions energy: -49.998 where: short stacking energy: -30.902 Base-Backbone interact. energy: -0.154 local terms energy: -70.949705 where: bonds (distance) C4'-P energy: -14.347 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: 0.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -116.216292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.216292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.216292 (E_RNA) where: Base-Base interactions energy: -30.462 where: short stacking energy: -30.462 Base-Backbone interact. energy: -0.349 local terms energy: -85.405960 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -10.233 tors. eta vs tors. theta energy: -7.362 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -398.920497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.920497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.920497 (E_RNA) where: Base-Base interactions energy: -267.870 where: short stacking energy: -125.569 Base-Backbone interact. energy: -0.727 local terms energy: -130.323691 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -37.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -387.302358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.302358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.302358 (E_RNA) where: Base-Base interactions energy: -266.999 where: short stacking energy: -119.016 Base-Backbone interact. energy: -0.001 local terms energy: -120.302222 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -14.602 tors. eta vs tors. theta energy: -36.599 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: 3, replica: 1 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -367.339279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.339279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.339279 (E_RNA) where: Base-Base interactions energy: -246.880 where: short stacking energy: -106.625 Base-Backbone interact. energy: -0.824 local terms energy: -119.635499 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -25.258 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -365.837238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.837238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.837238 (E_RNA) where: Base-Base interactions energy: -243.840 where: short stacking energy: -109.868 Base-Backbone interact. energy: -0.059 local terms energy: -121.938782 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -360.880873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.880873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.880873 (E_RNA) where: Base-Base interactions energy: -249.858 where: short stacking energy: -112.085 Base-Backbone interact. energy: -0.043 local terms energy: -110.979789 where: bonds (distance) C4'-P energy: -18.829 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -296.297833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.297833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.297833 (E_RNA) where: Base-Base interactions energy: -198.658 where: short stacking energy: -75.260 Base-Backbone interact. energy: -0.273 local terms energy: -97.366995 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -242.339047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.339047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.339047 (E_RNA) where: Base-Base interactions energy: -151.501 where: short stacking energy: -56.730 Base-Backbone interact. energy: 0.055 local terms energy: -90.892505 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -9.551 tors. eta vs tors. theta energy: -13.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -142.353893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.353893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.353893 (E_RNA) where: Base-Base interactions energy: -65.812 where: short stacking energy: -45.521 Base-Backbone interact. energy: -0.802 local terms energy: -75.739272 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -16.267 flat angles P-C4'-P energy: -11.094 tors. eta vs tors. theta energy: -8.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -110.884688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.884688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.884688 (E_RNA) where: Base-Base interactions energy: -38.614 where: short stacking energy: -33.288 Base-Backbone interact. energy: -0.578 local terms energy: -71.692639 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -17.469 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: 1.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -102.163243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.163243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.163243 (E_RNA) where: Base-Base interactions energy: -31.345 where: short stacking energy: -26.377 Base-Backbone interact. energy: -0.547 local terms energy: -70.271341 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -16.348 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -0.793 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: 4 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -393.083819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.083819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.083819 (E_RNA) where: Base-Base interactions energy: -264.463 where: short stacking energy: -118.185 Base-Backbone interact. energy: -0.040 local terms energy: -128.580461 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -36.505 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: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -393.365852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.365852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.365852 (E_RNA) where: Base-Base interactions energy: -264.837 where: short stacking energy: -122.189 Base-Backbone interact. energy: -2.469 local terms energy: -126.059562 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -39.396 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: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -379.346415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.346415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.346415 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -118.628 Base-Backbone interact. energy: -0.002 local terms energy: -116.661317 where: bonds (distance) C4'-P energy: -26.126 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -23.354 flat angles P-C4'-P energy: -14.169 tors. eta vs tors. theta energy: -32.302 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: 1 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -324.392412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.392412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.392412 (E_RNA) where: Base-Base interactions energy: -213.902 where: short stacking energy: -91.618 Base-Backbone interact. energy: -0.141 local terms energy: -110.349224 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -24.452 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: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -385.868937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.868937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.868937 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -116.307 Base-Backbone interact. energy: -0.279 local terms energy: -126.425689 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -37.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -278.834382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.834382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.834382 (E_RNA) where: Base-Base interactions energy: -178.447 where: short stacking energy: -73.841 Base-Backbone interact. energy: -0.724 local terms energy: -99.663535 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -19.173 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: 294 Temperature: 1.200000 Total energy: -262.209706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.209706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.209706 (E_RNA) where: Base-Base interactions energy: -175.083 where: short stacking energy: -73.717 Base-Backbone interact. energy: -0.238 local terms energy: -86.888314 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -20.611 flat angles P-C4'-P energy: -11.332 tors. eta vs tors. theta energy: -17.537 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: 2 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -126.254321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.254321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.254321 (E_RNA) where: Base-Base interactions energy: -47.624 where: short stacking energy: -31.725 Base-Backbone interact. energy: -0.537 local terms energy: -78.092689 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -17.056 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -4.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -118.441182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.441182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.441182 (E_RNA) where: Base-Base interactions energy: -49.447 where: short stacking energy: -39.521 Base-Backbone interact. energy: 0.375 local terms energy: -69.369009 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -19.494 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: 0.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -111.720323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.720323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.720323 (E_RNA) where: Base-Base interactions energy: -38.106 where: short stacking energy: -33.589 Base-Backbone interact. energy: -0.301 local terms energy: -73.313863 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -24.864 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -11.885 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: 1, replica: 4 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -399.802573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.802573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.802573 (E_RNA) where: Base-Base interactions energy: -269.515 where: short stacking energy: -125.312 Base-Backbone interact. energy: -0.213 local terms energy: -130.074849 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -28.118 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -373.449794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.449794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.449794 (E_RNA) where: Base-Base interactions energy: -259.855 where: short stacking energy: -114.426 Base-Backbone interact. energy: -0.243 local terms energy: -113.352208 where: bonds (distance) C4'-P energy: -24.067 bonds (distance) P-C4' energy: -17.243 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -16.071 tors. eta vs tors. theta energy: -34.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -368.569949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.569949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.569949 (E_RNA) where: Base-Base interactions energy: -255.413 where: short stacking energy: -100.923 Base-Backbone interact. energy: -1.261 local terms energy: -111.896159 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -25.158 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -32.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -370.839739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.839739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.839739 (E_RNA) where: Base-Base interactions energy: -255.111 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.378 local terms energy: -115.351034 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -340.397413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.397413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.397413 (E_RNA) where: Base-Base interactions energy: -238.168 where: short stacking energy: -98.242 Base-Backbone interact. energy: -0.159 local terms energy: -102.070869 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -28.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -279.144880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.144880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.144880 (E_RNA) where: Base-Base interactions energy: -172.979 where: short stacking energy: -81.789 Base-Backbone interact. energy: -0.164 local terms energy: -106.001722 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -14.218 tors. eta vs tors. theta energy: -19.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -293.548909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.548909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.548909 (E_RNA) where: Base-Base interactions energy: -198.076 where: short stacking energy: -102.996 Base-Backbone interact. energy: 0.038 local terms energy: -95.511527 where: bonds (distance) C4'-P energy: -16.335 bonds (distance) P-C4' energy: -21.628 flat angles C4'-P-C4' energy: -16.792 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -26.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -114.091019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.091019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.091019 (E_RNA) where: Base-Base interactions energy: -44.443 where: short stacking energy: -27.225 Base-Backbone interact. energy: -0.747 local terms energy: -68.901333 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -20.553 flat angles C4'-P-C4' energy: -11.964 flat angles P-C4'-P energy: -14.230 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: 2 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -122.766658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.766658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.766658 (E_RNA) where: Base-Base interactions energy: -54.741 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.527 local terms energy: -67.498779 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -14.419 flat angles C4'-P-C4' energy: -22.718 flat angles P-C4'-P energy: -8.528 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: 8 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -100.410287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.410287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.410287 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -35.220 Base-Backbone interact. energy: -0.189 local terms energy: -61.894072 where: bonds (distance) C4'-P energy: -13.569 bonds (distance) P-C4' energy: -19.252 flat angles C4'-P-C4' energy: -16.179 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: 0.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -391.363543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.363543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.363543 (E_RNA) where: Base-Base interactions energy: -268.695 where: short stacking energy: -115.908 Base-Backbone interact. energy: -0.281 local terms energy: -122.387336 where: bonds (distance) C4'-P energy: -17.763 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -391.336066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.336066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.336066 (E_RNA) where: Base-Base interactions energy: -258.807 where: short stacking energy: -118.374 Base-Backbone interact. energy: -0.023 local terms energy: -132.506279 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -373.997428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.997428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.997428 (E_RNA) where: Base-Base interactions energy: -247.791 where: short stacking energy: -115.122 Base-Backbone interact. energy: -0.911 local terms energy: -125.296034 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -32.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -365.020642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.020642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.020642 (E_RNA) where: Base-Base interactions energy: -242.838 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.087 local terms energy: -122.096470 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -27.167 flat angles C4'-P-C4' energy: -22.653 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -32.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -358.206206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.206206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.206206 (E_RNA) where: Base-Base interactions energy: -247.202 where: short stacking energy: -105.572 Base-Backbone interact. energy: 0.655 local terms energy: -111.659900 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -272.166568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.166568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.166568 (E_RNA) where: Base-Base interactions energy: -173.377 where: short stacking energy: -83.979 Base-Backbone interact. energy: -0.332 local terms energy: -98.457455 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -16.654 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: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -289.300196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.300196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.300196 (E_RNA) where: Base-Base interactions energy: -189.712 where: short stacking energy: -90.113 Base-Backbone interact. energy: -0.068 local terms energy: -99.519868 where: bonds (distance) C4'-P energy: -19.714 bonds (distance) P-C4' energy: -16.401 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -26.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -123.252997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.252997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.252997 (E_RNA) where: Base-Base interactions energy: -50.339 where: short stacking energy: -41.975 Base-Backbone interact. energy: -0.515 local terms energy: -72.398853 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -16.090 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -7.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -108.701434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.701434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.701434 (E_RNA) where: Base-Base interactions energy: -34.043 where: short stacking energy: -20.169 Base-Backbone interact. energy: -0.118 local terms energy: -74.539914 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -115.829787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.829787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.829787 (E_RNA) where: Base-Base interactions energy: -41.543 where: short stacking energy: -30.015 Base-Backbone interact. energy: -0.217 local terms energy: -74.069441 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -2.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -389.965782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.965782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.965782 (E_RNA) where: Base-Base interactions energy: -269.210 where: short stacking energy: -122.738 Base-Backbone interact. energy: -0.377 local terms energy: -120.378650 where: bonds (distance) C4'-P energy: -21.642 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -12.984 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: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -390.509654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.509654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.509654 (E_RNA) where: Base-Base interactions energy: -264.413 where: short stacking energy: -122.529 Base-Backbone interact. energy: -0.512 local terms energy: -125.583732 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -23.556 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -38.372 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: 3, replica: 4 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -370.060914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.060914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.060914 (E_RNA) where: Base-Base interactions energy: -248.233 where: short stacking energy: -110.329 Base-Backbone interact. energy: -0.690 local terms energy: -121.137621 where: bonds (distance) C4'-P energy: -19.995 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -33.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -367.548226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.548226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.548226 (E_RNA) where: Base-Base interactions energy: -252.796 where: short stacking energy: -114.949 Base-Backbone interact. energy: -0.007 local terms energy: -114.745337 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -18.977 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -34.367 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: 5, replica: 1 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -371.385737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.385737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.385737 (E_RNA) where: Base-Base interactions energy: -251.770 where: short stacking energy: -113.177 Base-Backbone interact. energy: -0.436 local terms energy: -119.179883 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -25.860 flat angles P-C4'-P energy: -16.002 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: 6, replica: 3 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -290.688668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.688668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.688668 (E_RNA) where: Base-Base interactions energy: -196.955 where: short stacking energy: -83.501 Base-Backbone interact. energy: -0.940 local terms energy: -92.793618 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -16.334 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -17.195 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: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -278.065088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.065088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.065088 (E_RNA) where: Base-Base interactions energy: -183.734 where: short stacking energy: -68.818 Base-Backbone interact. energy: -0.383 local terms energy: -93.948331 where: bonds (distance) C4'-P energy: -20.029 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -14.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -120.742701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.742701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.742701 (E_RNA) where: Base-Base interactions energy: -53.560 where: short stacking energy: -30.397 Base-Backbone interact. energy: -0.293 local terms energy: -66.889802 where: bonds (distance) C4'-P energy: -17.110 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -12.464 flat angles P-C4'-P energy: -15.841 tors. eta vs tors. theta energy: -1.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -108.722805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.722805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.722805 (E_RNA) where: Base-Base interactions energy: -38.255 where: short stacking energy: -30.024 Base-Backbone interact. energy: -1.698 local terms energy: -68.769980 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -12.809 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -127.183928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.183928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.183928 (E_RNA) where: Base-Base interactions energy: -41.605 where: short stacking energy: -42.902 Base-Backbone interact. energy: -1.425 local terms energy: -84.153396 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.196 flat angles C4'-P-C4' energy: -20.269 flat angles P-C4'-P energy: -15.431 tors. eta vs tors. theta energy: -8.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -397.135189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.135189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.135189 (E_RNA) where: Base-Base interactions energy: -266.224 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.401 local terms energy: -130.509713 where: bonds (distance) C4'-P energy: -21.981 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.478 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: 2, replica: 10 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -384.670942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.670942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.670942 (E_RNA) where: Base-Base interactions energy: -255.104 where: short stacking energy: -114.088 Base-Backbone interact. energy: -0.016 local terms energy: -129.550637 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -386.705718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.705718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.705718 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -114.208 Base-Backbone interact. energy: -0.230 local terms energy: -126.466780 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -25.545 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -15.141 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: 4, replica: 4 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -369.219296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.219296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.219296 (E_RNA) where: Base-Base interactions energy: -252.183 where: short stacking energy: -104.154 Base-Backbone interact. energy: -1.156 local terms energy: -115.879453 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.097 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: 5, replica: 1 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -365.510665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.510665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.510665 (E_RNA) where: Base-Base interactions energy: -246.926 where: short stacking energy: -112.637 Base-Backbone interact. energy: -0.124 local terms energy: -118.459977 where: bonds (distance) C4'-P energy: -23.757 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -35.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -288.914578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.914578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.914578 (E_RNA) where: Base-Base interactions energy: -191.875 where: short stacking energy: -83.686 Base-Backbone interact. energy: -1.207 local terms energy: -95.832281 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -20.637 flat angles C4'-P-C4' energy: -23.891 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -19.988 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: 5 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -287.897944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.897944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.897944 (E_RNA) where: Base-Base interactions energy: -190.345 where: short stacking energy: -84.839 Base-Backbone interact. energy: -0.215 local terms energy: -97.338465 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -19.215 flat angles C4'-P-C4' energy: -22.002 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -23.488 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: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -113.644821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644821 (E_RNA) where: Base-Base interactions energy: -43.154 where: short stacking energy: -30.531 Base-Backbone interact. energy: -0.629 local terms energy: -69.861792 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -15.781 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -12.495 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: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -115.184477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.184477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.184477 (E_RNA) where: Base-Base interactions energy: -44.333 where: short stacking energy: -43.579 Base-Backbone interact. energy: 0.258 local terms energy: -71.108615 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -18.467 flat angles P-C4'-P energy: -7.319 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: 10, replica: 6 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -105.852752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.852752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.852752 (E_RNA) where: Base-Base interactions energy: -31.772 where: short stacking energy: -25.858 Base-Backbone interact. energy: -0.656 local terms energy: -73.424083 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -12.631 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -1.550 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: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -394.762645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.762645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.762645 (E_RNA) where: Base-Base interactions energy: -271.486 where: short stacking energy: -117.376 Base-Backbone interact. energy: -0.212 local terms energy: -123.064248 where: bonds (distance) C4'-P energy: -19.214 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -386.076658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.076658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.076658 (E_RNA) where: Base-Base interactions energy: -264.738 where: short stacking energy: -118.715 Base-Backbone interact. energy: -0.981 local terms energy: -120.357409 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -19.664 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -14.869 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -374.462321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.462321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.462321 (E_RNA) where: Base-Base interactions energy: -257.994 where: short stacking energy: -115.200 Base-Backbone interact. energy: -0.048 local terms energy: -116.420345 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -22.060 flat angles P-C4'-P energy: -14.411 tors. eta vs tors. theta energy: -36.269 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: 1 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -370.701796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.701796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.701796 (E_RNA) where: Base-Base interactions energy: -253.340 where: short stacking energy: -104.672 Base-Backbone interact. energy: -0.269 local terms energy: -117.092534 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -34.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -368.508184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.508184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.508184 (E_RNA) where: Base-Base interactions energy: -241.392 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.164 local terms energy: -126.952643 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -19.475 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: 5 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -293.916944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.916944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.916944 (E_RNA) where: Base-Base interactions energy: -182.639 where: short stacking energy: -75.186 Base-Backbone interact. energy: -0.186 local terms energy: -111.092274 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -25.127 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -268.574878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.574878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.574878 (E_RNA) where: Base-Base interactions energy: -172.858 where: short stacking energy: -72.891 Base-Backbone interact. energy: -0.309 local terms energy: -95.407946 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -10.741 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -113.225046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.225046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.225046 (E_RNA) where: Base-Base interactions energy: -46.344 where: short stacking energy: -36.717 Base-Backbone interact. energy: 0.686 local terms energy: -67.567610 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: 0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -111.042275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042275 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -43.480 Base-Backbone interact. energy: -0.108 local terms energy: -66.930716 where: bonds (distance) C4'-P energy: -15.594 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -2.751 tors. eta vs tors. theta energy: -6.208 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: 10, replica: 6 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -102.979504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.979504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.979504 (E_RNA) where: Base-Base interactions energy: -35.599 where: short stacking energy: -27.283 Base-Backbone interact. energy: -0.153 local terms energy: -67.227129 where: bonds (distance) C4'-P energy: -25.459 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -16.130 flat angles P-C4'-P energy: -9.067 tors. eta vs tors. theta energy: 3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -396.028227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.028227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.028227 (E_RNA) where: Base-Base interactions energy: -273.742 where: short stacking energy: -124.430 Base-Backbone interact. energy: -0.002 local terms energy: -122.284037 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.018 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: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -384.304821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.304821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.304821 (E_RNA) where: Base-Base interactions energy: -256.199 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.032 local terms energy: -128.073059 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -372.575775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.575775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.575775 (E_RNA) where: Base-Base interactions energy: -255.854 where: short stacking energy: -111.392 Base-Backbone interact. energy: -0.577 local terms energy: -116.145077 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -21.038 flat angles P-C4'-P energy: -15.932 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: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -371.858503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.858503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.858503 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.425 local terms energy: -114.473821 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -20.431 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -33.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -370.766338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.766338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.766338 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -120.032 Base-Backbone interact. energy: -0.166 local terms energy: -114.677361 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -15.178 flat angles C4'-P-C4' energy: -26.956 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -36.264 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: 300 Temperature: 1.150000 Total energy: -292.338044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.338044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.338044 (E_RNA) where: Base-Base interactions energy: -184.640 where: short stacking energy: -86.178 Base-Backbone interact. energy: -0.004 local terms energy: -107.694009 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -26.673 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -265.071063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.071063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.071063 (E_RNA) where: Base-Base interactions energy: -169.128 where: short stacking energy: -68.755 Base-Backbone interact. energy: -0.209 local terms energy: -95.733892 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -16.168 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: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -132.828616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.828616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.828616 (E_RNA) where: Base-Base interactions energy: -57.999 where: short stacking energy: -52.761 Base-Backbone interact. energy: -1.444 local terms energy: -73.386486 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -18.999 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -5.297 tors. eta vs tors. theta energy: -10.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -112.750329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.750329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.750329 (E_RNA) where: Base-Base interactions energy: -35.545 where: short stacking energy: -32.380 Base-Backbone interact. energy: -0.081 local terms energy: -77.124021 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -21.265 flat angles C4'-P-C4' energy: -16.366 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -10.714 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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -116.522575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522575 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -29.333 Base-Backbone interact. energy: -0.706 local terms energy: -75.189765 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -13.539 tors. eta vs tors. theta energy: 0.087 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: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -395.343209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.343209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.343209 (E_RNA) where: Base-Base interactions energy: -266.181 where: short stacking energy: -117.245 Base-Backbone interact. energy: -0.004 local terms energy: -129.158934 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -388.538132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.538132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.538132 (E_RNA) where: Base-Base interactions energy: -265.357 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.026 local terms energy: -123.154651 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -23.296 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -35.682 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: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -381.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.497074 (E_RNA) where: Base-Base interactions energy: -257.313 where: short stacking energy: -112.031 Base-Backbone interact. energy: -0.295 local terms energy: -123.889431 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.475 flat angles C4'-P-C4' energy: -27.045 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -34.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -384.830265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.830265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830265 (E_RNA) where: Base-Base interactions energy: -257.253 where: short stacking energy: -115.307 Base-Backbone interact. energy: -1.298 local terms energy: -126.279812 where: bonds (distance) C4'-P energy: -18.632 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -18.059 tors. eta vs tors. theta energy: -35.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -365.641922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.641922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.641922 (E_RNA) where: Base-Base interactions energy: -250.138 where: short stacking energy: -117.908 Base-Backbone interact. energy: -0.012 local terms energy: -115.491849 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -36.562 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: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -239.788245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.788245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.788245 (E_RNA) where: Base-Base interactions energy: -138.810 where: short stacking energy: -55.947 Base-Backbone interact. energy: -0.334 local terms energy: -100.644566 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -14.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -305.790247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.790247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.790247 (E_RNA) where: Base-Base interactions energy: -203.084 where: short stacking energy: -88.002 Base-Backbone interact. energy: -0.361 local terms energy: -102.345199 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -17.156 flat angles C4'-P-C4' energy: -23.271 flat angles P-C4'-P energy: -14.498 tors. eta vs tors. theta energy: -26.367 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -137.635489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.635489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.635489 (E_RNA) where: Base-Base interactions energy: -62.654 where: short stacking energy: -40.626 Base-Backbone interact. energy: -0.670 local terms energy: -74.310861 where: bonds (distance) C4'-P energy: -16.682 bonds (distance) P-C4' energy: -17.262 flat angles C4'-P-C4' energy: -20.921 flat angles P-C4'-P energy: -12.846 tors. eta vs tors. theta energy: -6.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -132.322283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.322283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.322283 (E_RNA) where: Base-Base interactions energy: -61.039 where: short stacking energy: -38.535 Base-Backbone interact. energy: 0.578 local terms energy: -71.860895 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -19.583 flat angles P-C4'-P energy: -8.059 tors. eta vs tors. theta energy: 0.256 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: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -106.925036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.925036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.925036 (E_RNA) where: Base-Base interactions energy: -30.995 where: short stacking energy: -30.995 Base-Backbone interact. energy: -0.381 local terms energy: -75.549185 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: 1.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -391.827252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.827252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.827252 (E_RNA) where: Base-Base interactions energy: -266.642 where: short stacking energy: -114.989 Base-Backbone interact. energy: -0.505 local terms energy: -124.680869 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -388.968814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.968814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.968814 (E_RNA) where: Base-Base interactions energy: -270.147 where: short stacking energy: -117.940 Base-Backbone interact. energy: -0.086 local terms energy: -118.735086 where: bonds (distance) C4'-P energy: -21.210 bonds (distance) P-C4' energy: -19.509 flat angles C4'-P-C4' energy: -24.950 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -35.516 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: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -376.796688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.796688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.796688 (E_RNA) where: Base-Base interactions energy: -252.950 where: short stacking energy: -122.521 Base-Backbone interact. energy: -0.053 local terms energy: -123.793214 where: bonds (distance) C4'-P energy: -15.032 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -37.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -368.992301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.992301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.992301 (E_RNA) where: Base-Base interactions energy: -246.630 where: short stacking energy: -109.048 Base-Backbone interact. energy: -0.630 local terms energy: -121.732033 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.975 tors. eta vs tors. theta energy: -34.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -358.235432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.235432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.235432 (E_RNA) where: Base-Base interactions energy: -243.698 where: short stacking energy: -99.323 Base-Backbone interact. energy: 0.451 local terms energy: -114.987954 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -14.181 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: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -261.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.432942 (E_RNA) where: Base-Base interactions energy: -169.662 where: short stacking energy: -71.232 Base-Backbone interact. energy: -0.196 local terms energy: -91.575372 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -14.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -290.586147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.586147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.586147 (E_RNA) where: Base-Base interactions energy: -184.847 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.221 local terms energy: -105.517387 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -18.232 flat angles C4'-P-C4' energy: -21.894 flat angles P-C4'-P energy: -16.933 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: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -132.600330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.600330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.600330 (E_RNA) where: Base-Base interactions energy: -64.265 where: short stacking energy: -38.667 Base-Backbone interact. energy: -1.202 local terms energy: -67.132913 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -15.817 flat angles P-C4'-P energy: -10.665 tors. eta vs tors. theta energy: -3.241 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: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -112.095964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.095964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.095964 (E_RNA) where: Base-Base interactions energy: -46.322 where: short stacking energy: -26.713 Base-Backbone interact. energy: -0.515 local terms energy: -65.258540 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -21.415 flat angles C4'-P-C4' energy: -9.573 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -0.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -119.363514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.363514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.363514 (E_RNA) where: Base-Base interactions energy: -41.305 where: short stacking energy: -41.216 Base-Backbone interact. energy: -0.178 local terms energy: -77.880449 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -18.719 flat angles P-C4'-P energy: -16.223 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: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -397.947026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.947026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.947026 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -119.744 Base-Backbone interact. energy: -0.838 local terms energy: -130.396512 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -37.426 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: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -385.897183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.897183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.897183 (E_RNA) where: Base-Base interactions energy: -262.421 where: short stacking energy: -120.188 Base-Backbone interact. energy: -0.023 local terms energy: -123.452974 where: bonds (distance) C4'-P energy: -18.752 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -19.018 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: 3, replica: 9 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -375.716035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.716035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.716035 (E_RNA) where: Base-Base interactions energy: -260.992 where: short stacking energy: -120.776 Base-Backbone interact. energy: -0.166 local terms energy: -114.558172 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -21.389 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -36.215 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: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -363.433596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.433596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.433596 (E_RNA) where: Base-Base interactions energy: -243.954 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.056 local terms energy: -119.423213 where: bonds (distance) C4'-P energy: -18.315 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -27.057 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -368.941763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.941763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.941763 (E_RNA) where: Base-Base interactions energy: -254.718 where: short stacking energy: -111.215 Base-Backbone interact. energy: -1.001 local terms energy: -113.222961 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -33.506 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: 5 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -301.171553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.171553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.171553 (E_RNA) where: Base-Base interactions energy: -203.312 where: short stacking energy: -92.046 Base-Backbone interact. energy: -0.058 local terms energy: -97.800840 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -22.242 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -272.640110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.640110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.640110 (E_RNA) where: Base-Base interactions energy: -182.296 where: short stacking energy: -71.010 Base-Backbone interact. energy: -0.644 local terms energy: -89.699594 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -21.134 flat angles P-C4'-P energy: -6.192 tors. eta vs tors. theta energy: -16.498 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: 8 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -114.328561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.328561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.328561 (E_RNA) where: Base-Base interactions energy: -39.931 where: short stacking energy: -39.931 Base-Backbone interact. energy: -0.292 local terms energy: -74.105778 where: bonds (distance) C4'-P energy: -11.937 bonds (distance) P-C4' energy: -17.415 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -7.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -120.381145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.381145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.381145 (E_RNA) where: Base-Base interactions energy: -39.820 where: short stacking energy: -37.780 Base-Backbone interact. energy: -0.134 local terms energy: -80.426800 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.895 flat angles P-C4'-P energy: -16.322 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: 10, replica: 6 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -117.533769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.533769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.533769 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -41.931 Base-Backbone interact. energy: -0.525 local terms energy: -71.935698 where: bonds (distance) C4'-P energy: -13.303 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -22.205 flat angles P-C4'-P energy: -6.340 tors. eta vs tors. theta energy: -7.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -387.963419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.963419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.963419 (E_RNA) where: Base-Base interactions energy: -256.270 where: short stacking energy: -113.960 Base-Backbone interact. energy: -0.081 local terms energy: -131.612627 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -19.817 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: 2, replica: 10 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -394.524146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.524146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.524146 (E_RNA) where: Base-Base interactions energy: -272.243 where: short stacking energy: -124.262 Base-Backbone interact. energy: -0.282 local terms energy: -121.999217 where: bonds (distance) C4'-P energy: -20.094 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -16.933 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: 9 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -382.942393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.942393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.942393 (E_RNA) where: Base-Base interactions energy: -262.432 where: short stacking energy: -117.601 Base-Backbone interact. energy: -0.042 local terms energy: -120.469149 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -35.494 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: 1 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -371.769849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.769849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.769849 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -123.389 Base-Backbone interact. energy: -0.012 local terms energy: -115.044163 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -17.378 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -38.367 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: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -365.146198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.146198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.146198 (E_RNA) where: Base-Base interactions energy: -242.753 where: short stacking energy: -112.776 Base-Backbone interact. energy: -0.012 local terms energy: -122.381581 where: bonds (distance) C4'-P energy: -19.946 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -298.046307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.046307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.046307 (E_RNA) where: Base-Base interactions energy: -189.317 where: short stacking energy: -69.768 Base-Backbone interact. energy: -0.193 local terms energy: -108.536589 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -13.610 tors. eta vs tors. theta energy: -22.271 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: 3 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -283.652232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.652232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.652232 (E_RNA) where: Base-Base interactions energy: -182.249 where: short stacking energy: -79.021 Base-Backbone interact. energy: 0.176 local terms energy: -101.578886 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -18.327 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -22.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -122.968582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.968582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.968582 (E_RNA) where: Base-Base interactions energy: -47.211 where: short stacking energy: -39.085 Base-Backbone interact. energy: -0.188 local terms energy: -75.570267 where: bonds (distance) C4'-P energy: -17.735 bonds (distance) P-C4' energy: -19.506 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -3.927 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: 6 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -109.814244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.814244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.814244 (E_RNA) where: Base-Base interactions energy: -42.322 where: short stacking energy: -32.770 Base-Backbone interact. energy: -0.173 local terms energy: -67.318985 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -21.329 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -7.377 tors. eta vs tors. theta energy: 2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -100.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.483924 (E_RNA) where: Base-Base interactions energy: -37.657 where: short stacking energy: -34.224 Base-Backbone interact. energy: -0.416 local terms energy: -62.410458 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -1.554 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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -391.503101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.503101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.503101 (E_RNA) where: Base-Base interactions energy: -267.884 where: short stacking energy: -128.423 Base-Backbone interact. energy: -0.021 local terms energy: -123.597664 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -22.937 flat angles C4'-P-C4' energy: -23.025 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -35.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -384.900863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.900863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.900863 (E_RNA) where: Base-Base interactions energy: -259.027 where: short stacking energy: -119.673 Base-Backbone interact. energy: -1.056 local terms energy: -124.818526 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.629 tors. eta vs tors. theta energy: -37.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -382.609080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.609080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.609080 (E_RNA) where: Base-Base interactions energy: -258.610 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.002 local terms energy: -123.996801 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -22.539 flat angles P-C4'-P energy: -20.397 tors. eta vs tors. theta energy: -36.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -366.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.774076 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -109.473 Base-Backbone interact. energy: -0.913 local terms energy: -114.885429 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -368.543847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.543847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.543847 (E_RNA) where: Base-Base interactions energy: -247.431 where: short stacking energy: -117.578 Base-Backbone interact. energy: -0.060 local terms energy: -121.052979 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -15.214 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -290.842536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.842536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.842536 (E_RNA) where: Base-Base interactions energy: -182.422 where: short stacking energy: -75.978 Base-Backbone interact. energy: -0.911 local terms energy: -107.509849 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -22.614 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -23.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -239.410035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.410035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.410035 (E_RNA) where: Base-Base interactions energy: -149.296 where: short stacking energy: -69.138 Base-Backbone interact. energy: -0.631 local terms energy: -89.482665 where: bonds (distance) C4'-P energy: -20.371 bonds (distance) P-C4' energy: -26.304 flat angles C4'-P-C4' energy: -16.511 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -10.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -125.037906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.037906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.037906 (E_RNA) where: Base-Base interactions energy: -52.293 where: short stacking energy: -38.736 Base-Backbone interact. energy: 0.848 local terms energy: -73.593173 where: bonds (distance) C4'-P energy: -18.054 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -7.076 tors. eta vs tors. theta energy: -8.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -114.055883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.055883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.055883 (E_RNA) where: Base-Base interactions energy: -47.949 where: short stacking energy: -46.076 Base-Backbone interact. energy: -0.054 local terms energy: -66.052910 where: bonds (distance) C4'-P energy: -11.682 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -8.494 tors. eta vs tors. theta energy: -0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -114.779048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.779048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.779048 (E_RNA) where: Base-Base interactions energy: -38.288 where: short stacking energy: -32.306 Base-Backbone interact. energy: -0.075 local terms energy: -76.415693 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -15.134 flat angles C4'-P-C4' energy: -18.639 flat angles P-C4'-P energy: -14.137 tors. eta vs tors. theta energy: -3.603 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: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -385.276703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276703 (E_RNA) where: Base-Base interactions energy: -265.167 where: short stacking energy: -120.064 Base-Backbone interact. energy: -0.104 local terms energy: -120.005744 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -15.980 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: 2, replica: 9 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -399.927758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.927758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927758 (E_RNA) where: Base-Base interactions energy: -270.200 where: short stacking energy: -117.251 Base-Backbone interact. energy: -0.908 local terms energy: -128.819095 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -26.675 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -37.835 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -389.080561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.080561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.080561 (E_RNA) where: Base-Base interactions energy: -261.826 where: short stacking energy: -114.452 Base-Backbone interact. energy: -0.341 local terms energy: -126.913209 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -18.788 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: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -374.291648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.291648 (E_RNA) where: Base-Base interactions energy: -250.561 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.192 local terms energy: -123.538481 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -21.800 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -354.330156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.330156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.330156 (E_RNA) where: Base-Base interactions energy: -241.648 where: short stacking energy: -103.952 Base-Backbone interact. energy: -0.389 local terms energy: -112.292892 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -19.287 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -33.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -262.124866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.124866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.124866 (E_RNA) where: Base-Base interactions energy: -162.075 where: short stacking energy: -82.610 Base-Backbone interact. energy: -0.406 local terms energy: -99.643203 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -28.486 flat angles C4'-P-C4' energy: -19.362 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -21.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -232.464059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.464059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.464059 (E_RNA) where: Base-Base interactions energy: -144.943 where: short stacking energy: -68.497 Base-Backbone interact. energy: -0.110 local terms energy: -87.411376 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -19.895 flat angles P-C4'-P energy: -11.242 tors. eta vs tors. theta energy: -19.756 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: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -118.651638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.651638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.651638 (E_RNA) where: Base-Base interactions energy: -46.405 where: short stacking energy: -45.674 Base-Backbone interact. energy: -0.260 local terms energy: -71.987266 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -15.755 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -6.919 tors. eta vs tors. theta energy: -8.530 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: 8 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -124.018235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.018235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.018235 (E_RNA) where: Base-Base interactions energy: -55.278 where: short stacking energy: -32.035 Base-Backbone interact. energy: 1.447 local terms energy: -70.187575 where: bonds (distance) C4'-P energy: -19.762 bonds (distance) P-C4' energy: -19.084 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -110.483902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.483902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.483902 (E_RNA) where: Base-Base interactions energy: -38.505 where: short stacking energy: -30.249 Base-Backbone interact. energy: -0.511 local terms energy: -71.467766 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -1.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -392.189992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.189992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.189992 (E_RNA) where: Base-Base interactions energy: -271.129 where: short stacking energy: -121.002 Base-Backbone interact. energy: -1.143 local terms energy: -119.918651 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -33.184 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: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -389.824600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.824600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.824600 (E_RNA) where: Base-Base interactions energy: -268.217 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.002 local terms energy: -121.605795 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -39.529 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: 3, replica: 9 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -373.026672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.026672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.026672 (E_RNA) where: Base-Base interactions energy: -265.409 where: short stacking energy: -115.154 Base-Backbone interact. energy: -0.277 local terms energy: -107.340914 where: bonds (distance) C4'-P energy: -12.964 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -14.605 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: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -380.073231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.073231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.073231 (E_RNA) where: Base-Base interactions energy: -254.683 where: short stacking energy: -118.537 Base-Backbone interact. energy: -0.007 local terms energy: -125.383143 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -359.703151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.703151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.703151 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.002 local terms energy: -121.582393 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -25.476 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -271.165790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.165790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.165790 (E_RNA) where: Base-Base interactions energy: -170.029 where: short stacking energy: -70.372 Base-Backbone interact. energy: -0.629 local terms energy: -100.507871 where: bonds (distance) C4'-P energy: -24.738 bonds (distance) P-C4' energy: -21.572 flat angles C4'-P-C4' energy: -21.493 flat angles P-C4'-P energy: -12.778 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: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -235.986224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.986224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.986224 (E_RNA) where: Base-Base interactions energy: -142.468 where: short stacking energy: -71.833 Base-Backbone interact. energy: -0.048 local terms energy: -93.469871 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: -15.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -111.627212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.627212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.627212 (E_RNA) where: Base-Base interactions energy: -47.940 where: short stacking energy: -30.962 Base-Backbone interact. energy: -0.738 local terms energy: -62.949015 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -14.184 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -7.234 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -111.543145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.543145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.543145 (E_RNA) where: Base-Base interactions energy: -33.688 where: short stacking energy: -29.259 Base-Backbone interact. energy: -0.377 local terms energy: -77.478144 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.476 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -108.895473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.895473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.895473 (E_RNA) where: Base-Base interactions energy: -37.636 where: short stacking energy: -34.004 Base-Backbone interact. energy: 1.706 local terms energy: -72.965638 where: bonds (distance) C4'-P energy: -16.584 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -17.201 flat angles P-C4'-P energy: -10.743 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: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -388.701833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.701833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.701833 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -110.369 Base-Backbone interact. energy: -0.865 local terms energy: -124.662746 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -30.628 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: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -388.494358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.494358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.494358 (E_RNA) where: Base-Base interactions energy: -267.064 where: short stacking energy: -124.359 Base-Backbone interact. energy: -0.018 local terms energy: -121.412633 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -37.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -376.636958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.636958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.636958 (E_RNA) where: Base-Base interactions energy: -255.444 where: short stacking energy: -120.925 Base-Backbone interact. energy: -0.241 local terms energy: -120.952135 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -14.852 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: 4, replica: 9 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -373.489559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.489559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.489559 (E_RNA) where: Base-Base interactions energy: -248.563 where: short stacking energy: -114.395 Base-Backbone interact. energy: -0.634 local terms energy: -124.292744 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -364.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.805326 (E_RNA) where: Base-Base interactions energy: -246.531 where: short stacking energy: -110.146 Base-Backbone interact. energy: -0.066 local terms energy: -118.208773 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -20.573 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -282.959779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.959779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.959779 (E_RNA) where: Base-Base interactions energy: -190.197 where: short stacking energy: -79.354 Base-Backbone interact. energy: -1.202 local terms energy: -91.561213 where: bonds (distance) C4'-P energy: -17.617 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -17.999 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -18.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -262.917908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.917908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.917908 (E_RNA) where: Base-Base interactions energy: -171.331 where: short stacking energy: -73.865 Base-Backbone interact. energy: -0.372 local terms energy: -91.215269 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -18.835 flat angles P-C4'-P energy: -13.746 tors. eta vs tors. theta energy: -22.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -133.155952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.155952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.155952 (E_RNA) where: Base-Base interactions energy: -49.794 where: short stacking energy: -44.439 Base-Backbone interact. energy: -0.279 local terms energy: -83.082824 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -15.717 flat angles C4'-P-C4' energy: -24.235 flat angles P-C4'-P energy: -15.862 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: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -124.457987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.457987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.457987 (E_RNA) where: Base-Base interactions energy: -46.572 where: short stacking energy: -44.325 Base-Backbone interact. energy: -1.250 local terms energy: -76.635709 where: bonds (distance) C4'-P energy: -18.373 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -17.780 flat angles P-C4'-P energy: -14.271 tors. eta vs tors. theta energy: -4.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -112.747311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.747311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.747311 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -44.552 Base-Backbone interact. energy: -0.537 local terms energy: -65.100945 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -9.493 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -390.546360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.546360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.546360 (E_RNA) where: Base-Base interactions energy: -271.291 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.260 local terms energy: -118.995517 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.069 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -391.861956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.861956 (E_RNA) where: Base-Base interactions energy: -272.431 where: short stacking energy: -122.634 Base-Backbone interact. energy: -0.001 local terms energy: -119.430363 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -25.046 flat angles P-C4'-P energy: -11.829 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -380.710753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.710753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.710753 (E_RNA) where: Base-Base interactions energy: -256.948 where: short stacking energy: -111.312 Base-Backbone interact. energy: -0.606 local terms energy: -123.156791 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -356.019612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.019612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.019612 (E_RNA) where: Base-Base interactions energy: -238.526 where: short stacking energy: -106.198 Base-Backbone interact. energy: -0.011 local terms energy: -117.482160 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -22.100 flat angles P-C4'-P energy: -16.352 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: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -373.175131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.175131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.175131 (E_RNA) where: Base-Base interactions energy: -255.405 where: short stacking energy: -112.913 Base-Backbone interact. energy: -0.590 local terms energy: -117.180211 where: bonds (distance) C4'-P energy: -19.880 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -20.811 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: 6, replica: 5 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -229.443599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.443599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.443599 (E_RNA) where: Base-Base interactions energy: -148.050 where: short stacking energy: -72.224 Base-Backbone interact. energy: -0.508 local terms energy: -80.885927 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -20.040 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -15.032 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: 7, replica: 3 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -239.449491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.449491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.449491 (E_RNA) where: Base-Base interactions energy: -150.691 where: short stacking energy: -67.497 Base-Backbone interact. energy: -0.394 local terms energy: -88.363660 where: bonds (distance) C4'-P energy: -14.099 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -12.762 tors. eta vs tors. theta energy: -16.234 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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -121.840246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.840246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.840246 (E_RNA) where: Base-Base interactions energy: -38.898 where: short stacking energy: -35.017 Base-Backbone interact. energy: -1.728 local terms energy: -81.214226 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -24.782 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: 2.361 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: 9, replica: 6 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -107.213060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.213060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.213060 (E_RNA) where: Base-Base interactions energy: -29.906 where: short stacking energy: -29.906 Base-Backbone interact. energy: -0.215 local terms energy: -77.092487 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -19.005 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -106.524153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.524153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.524153 (E_RNA) where: Base-Base interactions energy: -39.360 where: short stacking energy: -39.360 Base-Backbone interact. energy: 1.135 local terms energy: -68.299682 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -7.281 tors. eta vs tors. theta energy: -2.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -394.966082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.966082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.966082 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.845 local terms energy: -133.772020 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -40.450 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: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.523156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.523156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.523156 (E_RNA) where: Base-Base interactions energy: -258.898 where: short stacking energy: -117.882 Base-Backbone interact. energy: -1.265 local terms energy: -126.359730 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -19.293 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -376.489397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.489397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.489397 (E_RNA) where: Base-Base interactions energy: -257.028 where: short stacking energy: -104.253 Base-Backbone interact. energy: -0.022 local terms energy: -119.439591 where: bonds (distance) C4'-P energy: -17.262 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -37.659 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: 10 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -372.467659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.467659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.467659 (E_RNA) where: Base-Base interactions energy: -255.160 where: short stacking energy: -105.650 Base-Backbone interact. energy: -2.636 local terms energy: -114.672259 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -357.828362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.828362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.828362 (E_RNA) where: Base-Base interactions energy: -244.584 where: short stacking energy: -110.677 Base-Backbone interact. energy: -0.323 local terms energy: -112.921795 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -34.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -245.081433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.081433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.081433 (E_RNA) where: Base-Base interactions energy: -160.893 where: short stacking energy: -81.751 Base-Backbone interact. energy: -0.098 local terms energy: -84.090596 where: bonds (distance) C4'-P energy: -16.087 bonds (distance) P-C4' energy: -14.192 flat angles C4'-P-C4' energy: -25.206 flat angles P-C4'-P energy: -10.283 tors. eta vs tors. theta energy: -18.324 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: 7, replica: 3 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -243.008074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.008074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.008074 (E_RNA) where: Base-Base interactions energy: -140.889 where: short stacking energy: -72.829 Base-Backbone interact. energy: -1.848 local terms energy: -100.270925 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -19.401 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -18.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -170.320606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.320606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.320606 (E_RNA) where: Base-Base interactions energy: -88.999 where: short stacking energy: -40.504 Base-Backbone interact. energy: -1.372 local terms energy: -79.950253 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -13.751 tors. eta vs tors. theta energy: -6.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -125.931273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.931273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.931273 (E_RNA) where: Base-Base interactions energy: -50.405 where: short stacking energy: -43.747 Base-Backbone interact. energy: -0.530 local terms energy: -74.996182 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -17.627 flat angles C4'-P-C4' energy: -15.016 flat angles P-C4'-P energy: -9.250 tors. eta vs tors. theta energy: -7.577 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: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -111.902953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.902953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.902953 (E_RNA) where: Base-Base interactions energy: -36.915 where: short stacking energy: -28.267 Base-Backbone interact. energy: -0.201 local terms energy: -74.787531 where: bonds (distance) C4'-P energy: -14.902 bonds (distance) P-C4' energy: -19.445 flat angles C4'-P-C4' energy: -20.414 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -8.616 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: 1, replica: 4 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -394.204641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.204641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.204641 (E_RNA) where: Base-Base interactions energy: -269.900 where: short stacking energy: -121.190 Base-Backbone interact. energy: -0.356 local terms energy: -123.948749 where: bonds (distance) C4'-P energy: -23.397 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -39.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -389.806809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.806809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.806809 (E_RNA) where: Base-Base interactions energy: -271.360 where: short stacking energy: -115.165 Base-Backbone interact. energy: -0.591 local terms energy: -117.856235 where: bonds (distance) C4'-P energy: -21.634 bonds (distance) P-C4' energy: -24.912 flat angles C4'-P-C4' energy: -23.193 flat angles P-C4'-P energy: -13.761 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -380.316765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316765 (E_RNA) where: Base-Base interactions energy: -255.369 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.002 local terms energy: -124.945462 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -17.083 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: 4, replica: 7 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -364.261954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.261954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.261954 (E_RNA) where: Base-Base interactions energy: -249.490 where: short stacking energy: -106.036 Base-Backbone interact. energy: 1.729 local terms energy: -116.501502 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -360.124555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.124555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.124555 (E_RNA) where: Base-Base interactions energy: -247.817 where: short stacking energy: -110.059 Base-Backbone interact. energy: -0.027 local terms energy: -112.280723 where: bonds (distance) C4'-P energy: -19.241 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -31.448 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: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -225.006395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.006395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.006395 (E_RNA) where: Base-Base interactions energy: -129.247 where: short stacking energy: -64.043 Base-Backbone interact. energy: -0.375 local terms energy: -95.384342 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -16.649 tors. eta vs tors. theta energy: -11.367 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: 7, replica: 3 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -240.405963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.405963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.405963 (E_RNA) where: Base-Base interactions energy: -154.811 where: short stacking energy: -63.587 Base-Backbone interact. energy: -0.246 local terms energy: -85.349214 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -18.069 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -12.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -198.367733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.367733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.367733 (E_RNA) where: Base-Base interactions energy: -125.284 where: short stacking energy: -55.769 Base-Backbone interact. energy: -1.300 local terms energy: -71.783519 where: bonds (distance) C4'-P energy: -13.186 bonds (distance) P-C4' energy: -17.607 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -13.796 tors. eta vs tors. theta energy: -5.731 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: 9, replica: 2 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -111.574206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.574206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.574206 (E_RNA) where: Base-Base interactions energy: -36.685 where: short stacking energy: -36.685 Base-Backbone interact. energy: 0.367 local terms energy: -75.255745 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -11.165 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -12.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -107.785346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.785346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.785346 (E_RNA) where: Base-Base interactions energy: -47.376 where: short stacking energy: -33.487 Base-Backbone interact. energy: -1.185 local terms energy: -59.225170 where: bonds (distance) C4'-P energy: -14.213 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -17.379 flat angles P-C4'-P energy: -10.542 tors. eta vs tors. theta energy: 4.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -395.911932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.911932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.911932 (E_RNA) where: Base-Base interactions energy: -268.939 where: short stacking energy: -116.314 Base-Backbone interact. energy: -0.006 local terms energy: -126.967077 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -392.379638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.379638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.379638 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -120.432 Base-Backbone interact. energy: -0.746 local terms energy: -128.336027 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -17.315 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: 3, replica: 7 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -376.695215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.695215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.695215 (E_RNA) where: Base-Base interactions energy: -255.347 where: short stacking energy: -109.114 Base-Backbone interact. energy: 0.016 local terms energy: -121.363889 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -34.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -366.707341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.707341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.707341 (E_RNA) where: Base-Base interactions energy: -258.041 where: short stacking energy: -114.568 Base-Backbone interact. energy: -0.329 local terms energy: -108.337539 where: bonds (distance) C4'-P energy: -19.029 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -9.380 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: 10 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -355.427276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.427276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.427276 (E_RNA) where: Base-Base interactions energy: -242.177 where: short stacking energy: -105.810 Base-Backbone interact. energy: -0.359 local terms energy: -112.891104 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -30.881 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: 6, replica: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -228.150457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.150457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.150457 (E_RNA) where: Base-Base interactions energy: -141.076 where: short stacking energy: -69.777 Base-Backbone interact. energy: -0.435 local terms energy: -86.639856 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -10.794 tors. eta vs tors. theta energy: -17.436 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: 7, replica: 8 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -197.609311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.609311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.609311 (E_RNA) where: Base-Base interactions energy: -106.312 where: short stacking energy: -53.827 Base-Backbone interact. energy: -0.363 local terms energy: -90.934754 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -21.216 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -9.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -248.726097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.726097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.726097 (E_RNA) where: Base-Base interactions energy: -158.468 where: short stacking energy: -66.019 Base-Backbone interact. energy: -0.150 local terms energy: -90.108524 where: bonds (distance) C4'-P energy: -17.991 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -19.390 flat angles P-C4'-P energy: -10.954 tors. eta vs tors. theta energy: -17.827 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: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -111.653600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.653600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.653600 (E_RNA) where: Base-Base interactions energy: -59.347 where: short stacking energy: -34.413 Base-Backbone interact. energy: -0.996 local terms energy: -51.310544 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -15.578 flat angles C4'-P-C4' energy: -14.572 flat angles P-C4'-P energy: -8.337 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: 10, replica: 2 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -114.179265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.179265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.179265 (E_RNA) where: Base-Base interactions energy: -40.366 where: short stacking energy: -40.366 Base-Backbone interact. energy: -0.122 local terms energy: -73.690731 where: bonds (distance) C4'-P energy: -17.606 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -15.379 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -395.048086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.048086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.048086 (E_RNA) where: Base-Base interactions energy: -276.543 where: short stacking energy: -128.564 Base-Backbone interact. energy: -0.190 local terms energy: -118.314758 where: bonds (distance) C4'-P energy: -21.302 bonds (distance) P-C4' energy: -20.872 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -16.650 tors. eta vs tors. theta energy: -35.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -385.958808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.958808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.958808 (E_RNA) where: Base-Base interactions energy: -265.388 where: short stacking energy: -120.393 Base-Backbone interact. energy: -0.105 local terms energy: -120.465177 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -20.995 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -33.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -372.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.243767 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -115.436 Base-Backbone interact. energy: -0.017 local terms energy: -121.375590 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -23.958 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -33.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -372.596325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.596325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.596325 (E_RNA) where: Base-Base interactions energy: -249.518 where: short stacking energy: -110.585 Base-Backbone interact. energy: -0.001 local terms energy: -123.077591 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -14.145 tors. eta vs tors. theta energy: -34.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -359.689439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.689439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.689439 (E_RNA) where: Base-Base interactions energy: -237.410 where: short stacking energy: -111.137 Base-Backbone interact. energy: -1.246 local terms energy: -121.033134 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -31.770 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: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -274.755149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.755149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.755149 (E_RNA) where: Base-Base interactions energy: -181.218 where: short stacking energy: -82.520 Base-Backbone interact. energy: -0.070 local terms energy: -93.467223 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -21.299 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: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -139.815212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.815212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.815212 (E_RNA) where: Base-Base interactions energy: -64.564 where: short stacking energy: -49.020 Base-Backbone interact. energy: -0.079 local terms energy: -75.171784 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -14.596 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -5.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -254.479198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.479198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.479198 (E_RNA) where: Base-Base interactions energy: -180.809 where: short stacking energy: -74.889 Base-Backbone interact. energy: 0.057 local terms energy: -73.727013 where: bonds (distance) C4'-P energy: -11.498 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.004 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -16.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -119.297536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.297536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.297536 (E_RNA) where: Base-Base interactions energy: -43.027 where: short stacking energy: -31.657 Base-Backbone interact. energy: -0.323 local terms energy: -75.947560 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -22.211 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.487 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: 10, replica: 2 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -100.632081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.632081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.632081 (E_RNA) where: Base-Base interactions energy: -46.150 where: short stacking energy: -37.677 Base-Backbone interact. energy: -0.564 local terms energy: -53.917718 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -5.962 flat angles P-C4'-P energy: -12.569 tors. eta vs tors. theta energy: 2.297 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: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -390.060576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.060576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.060576 (E_RNA) where: Base-Base interactions energy: -261.908 where: short stacking energy: -117.347 Base-Backbone interact. energy: -0.005 local terms energy: -128.146863 where: bonds (distance) C4'-P energy: -23.447 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -35.185 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: 314 Temperature: 0.950000 Total energy: -388.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.155166 (E_RNA) where: Base-Base interactions energy: -267.516 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.258 local terms energy: -120.380769 where: bonds (distance) C4'-P energy: -16.348 bonds (distance) P-C4' energy: -23.717 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -391.882771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.882771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.882771 (E_RNA) where: Base-Base interactions energy: -262.305 where: short stacking energy: -118.953 Base-Backbone interact. energy: -0.045 local terms energy: -129.533269 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -28.721 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -376.792213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.792213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.792213 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -115.166 Base-Backbone interact. energy: -0.606 local terms energy: -125.365389 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -362.292279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.292279 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.066 local terms energy: -119.853787 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -17.716 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: 5 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -275.505694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.505694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.505694 (E_RNA) where: Base-Base interactions energy: -179.577 where: short stacking energy: -80.850 Base-Backbone interact. energy: -0.319 local terms energy: -95.609733 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -15.246 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -240.361148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.361148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.361148 (E_RNA) where: Base-Base interactions energy: -159.789 where: short stacking energy: -63.392 Base-Backbone interact. energy: -1.271 local terms energy: -79.300924 where: bonds (distance) C4'-P energy: -20.870 bonds (distance) P-C4' energy: -20.928 flat angles C4'-P-C4' energy: -11.186 flat angles P-C4'-P energy: -16.960 tors. eta vs tors. theta energy: -9.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -127.434965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.434965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.434965 (E_RNA) where: Base-Base interactions energy: -53.012 where: short stacking energy: -29.415 Base-Backbone interact. energy: -1.272 local terms energy: -73.151734 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: 1.526 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: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -131.735456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.735456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.735456 (E_RNA) where: Base-Base interactions energy: -59.885 where: short stacking energy: -49.944 Base-Backbone interact. energy: 0.058 local terms energy: -71.908074 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -13.394 tors. eta vs tors. theta energy: -4.877 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: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -99.719621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.719621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.719621 (E_RNA) where: Base-Base interactions energy: -32.543 where: short stacking energy: -31.892 Base-Backbone interact. energy: -0.390 local terms energy: -66.786281 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: 3.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -395.172168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.172168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.172168 (E_RNA) where: Base-Base interactions energy: -269.124 where: short stacking energy: -124.622 Base-Backbone interact. energy: -0.952 local terms energy: -125.096228 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -37.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -387.959532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.959532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.959532 (E_RNA) where: Base-Base interactions energy: -270.893 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.442 local terms energy: -116.624329 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -17.786 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: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -383.112565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.112565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.112565 (E_RNA) where: Base-Base interactions energy: -264.081 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.411 local terms energy: -118.620658 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -367.481431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.481431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.481431 (E_RNA) where: Base-Base interactions energy: -244.341 where: short stacking energy: -108.203 Base-Backbone interact. energy: -0.008 local terms energy: -123.132484 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -26.959 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -32.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -375.302466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.302466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.302466 (E_RNA) where: Base-Base interactions energy: -260.402 where: short stacking energy: -115.062 Base-Backbone interact. energy: -0.833 local terms energy: -114.066915 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -21.592 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -250.333248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.333248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.333248 (E_RNA) where: Base-Base interactions energy: -170.946 where: short stacking energy: -66.018 Base-Backbone interact. energy: -0.299 local terms energy: -79.087688 where: bonds (distance) C4'-P energy: -14.745 bonds (distance) P-C4' energy: -18.604 flat angles C4'-P-C4' energy: -17.298 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -14.916 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: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -225.242230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.242230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.242230 (E_RNA) where: Base-Base interactions energy: -127.303 where: short stacking energy: -58.833 Base-Backbone interact. energy: -0.553 local terms energy: -97.386131 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -19.834 flat angles P-C4'-P energy: -13.204 tors. eta vs tors. theta energy: -18.833 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: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -134.721135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.721135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.721135 (E_RNA) where: Base-Base interactions energy: -58.673 where: short stacking energy: -53.311 Base-Backbone interact. energy: -0.547 local terms energy: -75.500704 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -20.619 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -6.750 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -108.662993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.662993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.662993 (E_RNA) where: Base-Base interactions energy: -35.563 where: short stacking energy: -20.225 Base-Backbone interact. energy: -0.122 local terms energy: -72.977525 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -18.149 flat angles P-C4'-P energy: -9.485 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -107.269557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.269557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.269557 (E_RNA) where: Base-Base interactions energy: -40.441 where: short stacking energy: -38.005 Base-Backbone interact. energy: 0.044 local terms energy: -66.873109 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -8.282 flat angles C4'-P-C4' energy: -20.648 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -2.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -386.298234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.298234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.298234 (E_RNA) where: Base-Base interactions energy: -262.479 where: short stacking energy: -113.199 Base-Backbone interact. energy: -0.104 local terms energy: -123.715948 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -18.236 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -393.321324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.321324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.321324 (E_RNA) where: Base-Base interactions energy: -266.418 where: short stacking energy: -125.247 Base-Backbone interact. energy: -0.014 local terms energy: -126.889280 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -370.989165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.989165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.989165 (E_RNA) where: Base-Base interactions energy: -248.337 where: short stacking energy: -108.270 Base-Backbone interact. energy: -1.115 local terms energy: -121.537585 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -23.644 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -18.185 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: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -365.156678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.156678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.156678 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -107.733 Base-Backbone interact. energy: -0.033 local terms energy: -118.699053 where: bonds (distance) C4'-P energy: -18.659 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -23.629 flat angles P-C4'-P energy: -17.805 tors. eta vs tors. theta energy: -33.436 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: 4 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -360.175497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.175497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.175497 (E_RNA) where: Base-Base interactions energy: -248.798 where: short stacking energy: -109.957 Base-Backbone interact. energy: -0.018 local terms energy: -111.359709 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -254.178064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.178064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.178064 (E_RNA) where: Base-Base interactions energy: -168.070 where: short stacking energy: -65.838 Base-Backbone interact. energy: -1.218 local terms energy: -84.889777 where: bonds (distance) C4'-P energy: -10.656 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -14.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -129.427204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.427204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.427204 (E_RNA) where: Base-Base interactions energy: -41.349 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.801 local terms energy: -87.276881 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -18.635 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -5.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -220.687542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.687542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.687542 (E_RNA) where: Base-Base interactions energy: -138.194 where: short stacking energy: -60.824 Base-Backbone interact. energy: -1.379 local terms energy: -81.114760 where: bonds (distance) C4'-P energy: -20.958 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -16.070 flat angles P-C4'-P energy: -9.368 tors. eta vs tors. theta energy: -13.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -125.631414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.631414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.631414 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -38.879 Base-Backbone interact. energy: 0.379 local terms energy: -74.215814 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -22.875 flat angles C4'-P-C4' energy: -18.729 flat angles P-C4'-P energy: -11.183 tors. eta vs tors. theta energy: -2.015 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: 8 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -111.814898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.814898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.814898 (E_RNA) where: Base-Base interactions energy: -43.708 where: short stacking energy: -33.981 Base-Backbone interact. energy: 0.017 local terms energy: -68.123892 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -13.783 flat angles P-C4'-P energy: -10.549 tors. eta vs tors. theta energy: -2.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -395.261828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.261828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.261828 (E_RNA) where: Base-Base interactions energy: -271.961 where: short stacking energy: -125.426 Base-Backbone interact. energy: -0.012 local terms energy: -123.289283 where: bonds (distance) C4'-P energy: -25.369 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -390.474379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.474379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.474379 (E_RNA) where: Base-Base interactions energy: -263.876 where: short stacking energy: -112.860 Base-Backbone interact. energy: -0.208 local terms energy: -126.389894 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -16.476 tors. eta vs tors. theta energy: -36.252 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: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -388.272560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.272560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.272560 (E_RNA) where: Base-Base interactions energy: -267.492 where: short stacking energy: -116.196 Base-Backbone interact. energy: 1.488 local terms energy: -122.268601 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -31.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -365.189191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.189191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.189191 (E_RNA) where: Base-Base interactions energy: -246.144 where: short stacking energy: -112.539 Base-Backbone interact. energy: -0.003 local terms energy: -119.042770 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -13.283 tors. eta vs tors. theta energy: -36.276 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: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -360.023496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.023496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.023496 (E_RNA) where: Base-Base interactions energy: -248.897 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.014 local terms energy: -111.113329 where: bonds (distance) C4'-P energy: -18.638 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -22.286 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -37.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -274.159100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.159100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.159100 (E_RNA) where: Base-Base interactions energy: -176.693 where: short stacking energy: -72.390 Base-Backbone interact. energy: -0.207 local terms energy: -97.259508 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -18.528 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -18.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -130.804483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.804483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.804483 (E_RNA) where: Base-Base interactions energy: -59.480 where: short stacking energy: -47.572 Base-Backbone interact. energy: -0.222 local terms energy: -71.101760 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -19.396 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -10.404 tors. eta vs tors. theta energy: -6.967 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: 3 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -263.337387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.337387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.337387 (E_RNA) where: Base-Base interactions energy: -167.220 where: short stacking energy: -72.260 Base-Backbone interact. energy: -0.340 local terms energy: -95.776993 where: bonds (distance) C4'-P energy: -16.184 bonds (distance) P-C4' energy: -19.718 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -15.309 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: 9, replica: 2 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -113.451492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.451492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.451492 (E_RNA) where: Base-Base interactions energy: -35.743 where: short stacking energy: -31.132 Base-Backbone interact. energy: -0.147 local terms energy: -77.561218 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -17.038 flat angles P-C4'-P energy: -12.665 tors. eta vs tors. theta energy: -4.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -108.599093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.599093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.599093 (E_RNA) where: Base-Base interactions energy: -41.196 where: short stacking energy: -30.854 Base-Backbone interact. energy: -0.481 local terms energy: -66.922418 where: bonds (distance) C4'-P energy: -21.688 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -18.863 flat angles P-C4'-P energy: -6.126 tors. eta vs tors. theta energy: -3.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -392.451933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.451933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.451933 (E_RNA) where: Base-Base interactions energy: -269.601 where: short stacking energy: -118.543 Base-Backbone interact. energy: -1.025 local terms energy: -121.825974 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -19.950 flat angles C4'-P-C4' energy: -25.950 flat angles P-C4'-P energy: -19.328 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: 2, replica: 9 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -390.423486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.423486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.423486 (E_RNA) where: Base-Base interactions energy: -263.331 where: short stacking energy: -123.274 Base-Backbone interact. energy: -0.510 local terms energy: -126.581879 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -373.905237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.905237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.905237 (E_RNA) where: Base-Base interactions energy: -255.467 where: short stacking energy: -106.917 Base-Backbone interact. energy: -0.004 local terms energy: -118.433345 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -19.879 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -19.655 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: 4, replica: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -373.968848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.968848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.968848 (E_RNA) where: Base-Base interactions energy: -256.567 where: short stacking energy: -116.399 Base-Backbone interact. energy: -0.418 local terms energy: -116.983561 where: bonds (distance) C4'-P energy: -17.185 bonds (distance) P-C4' energy: -24.564 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -286.999398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.999398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.999398 (E_RNA) where: Base-Base interactions energy: -197.934 where: short stacking energy: -86.143 Base-Backbone interact. energy: -0.290 local terms energy: -88.775773 where: bonds (distance) C4'-P energy: -15.553 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -10.495 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: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -357.786928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.786928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.786928 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -111.736 Base-Backbone interact. energy: -0.099 local terms energy: -112.798227 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -13.789 tors. eta vs tors. theta energy: -31.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -264.837148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.837148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.837148 (E_RNA) where: Base-Base interactions energy: -167.469 where: short stacking energy: -79.140 Base-Backbone interact. energy: -0.161 local terms energy: -97.207208 where: bonds (distance) C4'-P energy: -19.395 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -21.227 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: 318 Temperature: 1.250000 Total energy: -127.064171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.064171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.064171 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -40.050 Base-Backbone interact. energy: -0.306 local terms energy: -63.871797 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -1.553 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: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -104.805736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.805736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.805736 (E_RNA) where: Base-Base interactions energy: -38.307 where: short stacking energy: -30.948 Base-Backbone interact. energy: -0.347 local terms energy: -66.151150 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -21.904 flat angles C4'-P-C4' energy: -19.963 flat angles P-C4'-P energy: -6.368 tors. eta vs tors. theta energy: -1.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -114.239303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.239303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.239303 (E_RNA) where: Base-Base interactions energy: -39.412 where: short stacking energy: -38.897 Base-Backbone interact. energy: -0.048 local terms energy: -74.779172 where: bonds (distance) C4'-P energy: -15.559 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -18.429 flat angles P-C4'-P energy: -14.887 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: 1, replica: 1 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -397.234755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.234755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.234755 (E_RNA) where: Base-Base interactions energy: -269.069 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.736 local terms energy: -127.428922 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -18.885 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: 2, replica: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -377.732978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.732978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.732978 (E_RNA) where: Base-Base interactions energy: -262.295 where: short stacking energy: -126.085 Base-Backbone interact. energy: -0.783 local terms energy: -114.654832 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -34.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -384.575500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.575500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.575500 (E_RNA) where: Base-Base interactions energy: -263.533 where: short stacking energy: -121.077 Base-Backbone interact. energy: -0.685 local terms energy: -120.357462 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -17.216 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: 4, replica: 10 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -369.476893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.476893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.476893 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -116.395 Base-Backbone interact. energy: -0.032 local terms energy: -115.263827 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -18.144 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -31.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -293.041467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.041467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.041467 (E_RNA) where: Base-Base interactions energy: -190.581 where: short stacking energy: -82.264 Base-Backbone interact. energy: -0.540 local terms energy: -101.920665 where: bonds (distance) C4'-P energy: -23.493 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -353.027851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.027851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.027851 (E_RNA) where: Base-Base interactions energy: -244.859 where: short stacking energy: -105.982 Base-Backbone interact. energy: -0.185 local terms energy: -107.983381 where: bonds (distance) C4'-P energy: -15.929 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -245.800286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.800286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.800286 (E_RNA) where: Base-Base interactions energy: -160.749 where: short stacking energy: -69.917 Base-Backbone interact. energy: -0.229 local terms energy: -84.823029 where: bonds (distance) C4'-P energy: -15.966 bonds (distance) P-C4' energy: -11.781 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: -18.269 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: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -120.496092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.496092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.496092 (E_RNA) where: Base-Base interactions energy: -38.327 where: short stacking energy: -34.141 Base-Backbone interact. energy: -0.304 local terms energy: -81.865614 where: bonds (distance) C4'-P energy: -21.488 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -3.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -114.631034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.631034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.631034 (E_RNA) where: Base-Base interactions energy: -46.682 where: short stacking energy: -43.034 Base-Backbone interact. energy: -0.320 local terms energy: -67.628411 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -13.552 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: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -109.402783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.402783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.402783 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.288 local terms energy: -64.555685 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -6.301 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -394.888985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.888985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.888985 (E_RNA) where: Base-Base interactions energy: -268.517 where: short stacking energy: -127.076 Base-Backbone interact. energy: -0.588 local terms energy: -125.784054 where: bonds (distance) C4'-P energy: -18.741 bonds (distance) P-C4' energy: -21.125 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -391.990629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.990629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.990629 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -116.722 Base-Backbone interact. energy: -1.379 local terms energy: -129.704279 where: bonds (distance) C4'-P energy: -23.543 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -375.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.411672 (E_RNA) where: Base-Base interactions energy: -252.483 where: short stacking energy: -108.560 Base-Backbone interact. energy: 0.064 local terms energy: -122.992443 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -31.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -364.895976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.895976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.895976 (E_RNA) where: Base-Base interactions energy: -244.895 where: short stacking energy: -110.591 Base-Backbone interact. energy: -0.060 local terms energy: -119.941104 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -22.695 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -33.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -345.446187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.446187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.446187 (E_RNA) where: Base-Base interactions energy: -239.690 where: short stacking energy: -105.754 Base-Backbone interact. energy: -0.035 local terms energy: -105.721374 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -300.563629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.563629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.563629 (E_RNA) where: Base-Base interactions energy: -209.910 where: short stacking energy: -77.648 Base-Backbone interact. energy: -0.213 local terms energy: -90.440613 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -19.134 flat angles C4'-P-C4' energy: -20.806 flat angles P-C4'-P energy: -9.989 tors. eta vs tors. theta energy: -23.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -228.951315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.951315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.951315 (E_RNA) where: Base-Base interactions energy: -151.162 where: short stacking energy: -64.586 Base-Backbone interact. energy: 1.169 local terms energy: -78.958291 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -16.499 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -6.952 tors. eta vs tors. theta energy: -18.635 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: 8 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -131.817923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.817923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.817923 (E_RNA) where: Base-Base interactions energy: -69.902 where: short stacking energy: -41.501 Base-Backbone interact. energy: -0.570 local terms energy: -61.346294 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -18.204 flat angles C4'-P-C4' energy: -12.139 flat angles P-C4'-P energy: -6.301 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: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -108.376462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.376462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.376462 (E_RNA) where: Base-Base interactions energy: -31.794 where: short stacking energy: -31.794 Base-Backbone interact. energy: -0.367 local terms energy: -76.216244 where: bonds (distance) C4'-P energy: -15.459 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -19.403 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -6.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -104.754216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.754216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.754216 (E_RNA) where: Base-Base interactions energy: -40.574 where: short stacking energy: -37.783 Base-Backbone interact. energy: -0.953 local terms energy: -63.226644 where: bonds (distance) C4'-P energy: -17.715 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -14.069 flat angles P-C4'-P energy: -10.673 tors. eta vs tors. theta energy: -4.442 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: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -399.153368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.153368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.153368 (E_RNA) where: Base-Base interactions energy: -270.924 where: short stacking energy: -120.604 Base-Backbone interact. energy: -0.413 local terms energy: -127.816265 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -382.841584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.841584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.841584 (E_RNA) where: Base-Base interactions energy: -266.774 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.069 local terms energy: -115.998897 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -20.162 flat angles P-C4'-P energy: -15.209 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: 7 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -376.440560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.440560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.440560 (E_RNA) where: Base-Base interactions energy: -257.872 where: short stacking energy: -110.385 Base-Backbone interact. energy: 1.065 local terms energy: -119.633207 where: bonds (distance) C4'-P energy: -16.287 bonds (distance) P-C4' energy: -25.563 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -17.201 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: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -370.990736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.990736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.990736 (E_RNA) where: Base-Base interactions energy: -256.877 where: short stacking energy: -112.352 Base-Backbone interact. energy: -0.004 local terms energy: -114.109302 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -18.410 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -37.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -350.461884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.461884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.461884 (E_RNA) where: Base-Base interactions energy: -239.582 where: short stacking energy: -101.820 Base-Backbone interact. energy: -0.001 local terms energy: -110.878727 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -11.692 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: 5 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -288.621540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.621540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.621540 (E_RNA) where: Base-Base interactions energy: -183.494 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.217 local terms energy: -104.910796 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -18.631 flat angles C4'-P-C4' energy: -24.549 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -22.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -234.400927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.400927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.400927 (E_RNA) where: Base-Base interactions energy: -138.738 where: short stacking energy: -67.161 Base-Backbone interact. energy: -0.876 local terms energy: -94.786822 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -20.908 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -15.877 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: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -120.229919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.229919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.229919 (E_RNA) where: Base-Base interactions energy: -57.848 where: short stacking energy: -37.795 Base-Backbone interact. energy: -0.548 local terms energy: -61.833648 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -14.440 flat angles P-C4'-P energy: -7.096 tors. eta vs tors. theta energy: -3.142 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: 2 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -101.839305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.839305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.839305 (E_RNA) where: Base-Base interactions energy: -36.018 where: short stacking energy: -28.639 Base-Backbone interact. energy: -2.515 local terms energy: -63.306441 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -9.327 tors. eta vs tors. theta energy: -1.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -108.161238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.161238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.161238 (E_RNA) where: Base-Base interactions energy: -33.632 where: short stacking energy: -30.511 Base-Backbone interact. energy: 2.541 local terms energy: -77.070333 where: bonds (distance) C4'-P energy: -25.240 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -17.529 flat angles P-C4'-P energy: -8.435 tors. eta vs tors. theta energy: -7.682 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: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -393.596404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.596404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.596404 (E_RNA) where: Base-Base interactions energy: -265.554 where: short stacking energy: -120.189 Base-Backbone interact. energy: -0.001 local terms energy: -128.041295 where: bonds (distance) C4'-P energy: -25.244 bonds (distance) P-C4' energy: -19.234 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -39.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -389.287443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.287443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.287443 (E_RNA) where: Base-Base interactions energy: -259.678 where: short stacking energy: -119.337 Base-Backbone interact. energy: -0.578 local terms energy: -129.031708 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -372.161446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.161446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.161446 (E_RNA) where: Base-Base interactions energy: -249.767 where: short stacking energy: -111.032 Base-Backbone interact. energy: -0.014 local terms energy: -122.379830 where: bonds (distance) C4'-P energy: -20.888 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -22.779 flat angles P-C4'-P energy: -20.336 tors. eta vs tors. theta energy: -35.411 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -372.797879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.797879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.797879 (E_RNA) where: Base-Base interactions energy: -259.048 where: short stacking energy: -115.556 Base-Backbone interact. energy: -0.172 local terms energy: -113.577281 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -25.591 flat angles P-C4'-P energy: -17.371 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: 4 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -366.062068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.062068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.062068 (E_RNA) where: Base-Base interactions energy: -245.066 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.004 local terms energy: -120.991556 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -13.599 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -290.496286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.496286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.496286 (E_RNA) where: Base-Base interactions energy: -189.345 where: short stacking energy: -81.011 Base-Backbone interact. energy: -0.224 local terms energy: -100.927854 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -20.616 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -22.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -216.391065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.391065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.391065 (E_RNA) where: Base-Base interactions energy: -129.139 where: short stacking energy: -57.944 Base-Backbone interact. energy: -0.119 local terms energy: -87.133876 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -9.090 tors. eta vs tors. theta energy: -11.588 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: 8 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -116.863560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.863560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.863560 (E_RNA) where: Base-Base interactions energy: -47.360 where: short stacking energy: -40.197 Base-Backbone interact. energy: -0.098 local terms energy: -69.405323 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -18.936 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -9.996 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: 9, replica: 6 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -113.590165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.590165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.590165 (E_RNA) where: Base-Base interactions energy: -41.135 where: short stacking energy: -39.233 Base-Backbone interact. energy: -0.464 local terms energy: -71.991324 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -24.361 flat angles C4'-P-C4' energy: -16.253 flat angles P-C4'-P energy: -10.955 tors. eta vs tors. theta energy: -3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -108.479054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.479054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.479054 (E_RNA) where: Base-Base interactions energy: -41.909 where: short stacking energy: -37.455 Base-Backbone interact. energy: -0.289 local terms energy: -66.280789 where: bonds (distance) C4'-P energy: -19.683 bonds (distance) P-C4' energy: -17.173 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -4.602 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: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -394.578261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.578261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.578261 (E_RNA) where: Base-Base interactions energy: -265.458 where: short stacking energy: -126.075 Base-Backbone interact. energy: -0.404 local terms energy: -128.716343 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -35.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -386.843149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.843149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.843149 (E_RNA) where: Base-Base interactions energy: -264.095 where: short stacking energy: -117.179 Base-Backbone interact. energy: -0.031 local terms energy: -122.717248 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.296 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -15.593 tors. eta vs tors. theta energy: -39.064 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: 1 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -374.341336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.341336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.341336 (E_RNA) where: Base-Base interactions energy: -255.686 where: short stacking energy: -105.933 Base-Backbone interact. energy: -0.090 local terms energy: -118.565750 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -36.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -358.149796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.149796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.149796 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -108.373 Base-Backbone interact. energy: -0.009 local terms energy: -117.491462 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -24.250 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -364.584193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.584193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.584193 (E_RNA) where: Base-Base interactions energy: -255.279 where: short stacking energy: -111.537 Base-Backbone interact. energy: -0.147 local terms energy: -109.158065 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -21.034 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -17.893 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: 3 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -243.805059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.805059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.805059 (E_RNA) where: Base-Base interactions energy: -153.598 where: short stacking energy: -57.147 Base-Backbone interact. energy: 0.263 local terms energy: -90.470086 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -18.359 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -10.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -270.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.812654 (E_RNA) where: Base-Base interactions energy: -170.885 where: short stacking energy: -97.669 Base-Backbone interact. energy: -0.741 local terms energy: -99.186821 where: bonds (distance) C4'-P energy: -16.869 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -9.293 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -117.737489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.737489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.737489 (E_RNA) where: Base-Base interactions energy: -53.321 where: short stacking energy: -41.997 Base-Backbone interact. energy: -0.828 local terms energy: -63.587610 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -18.387 flat angles C4'-P-C4' energy: -14.300 flat angles P-C4'-P energy: -8.715 tors. eta vs tors. theta energy: -4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -114.517203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.517203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.517203 (E_RNA) where: Base-Base interactions energy: -34.218 where: short stacking energy: -32.148 Base-Backbone interact. energy: 0.653 local terms energy: -80.952207 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -3.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -108.347528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.347528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.347528 (E_RNA) where: Base-Base interactions energy: -40.977 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.320 local terms energy: -67.051484 where: bonds (distance) C4'-P energy: -15.455 bonds (distance) P-C4' energy: -19.935 flat angles C4'-P-C4' energy: -15.357 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: 0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -387.933423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.933423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.933423 (E_RNA) where: Base-Base interactions energy: -262.496 where: short stacking energy: -118.446 Base-Backbone interact. energy: 0.075 local terms energy: -125.512753 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -19.909 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -383.737553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.737553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.737553 (E_RNA) where: Base-Base interactions energy: -262.859 where: short stacking energy: -123.703 Base-Backbone interact. energy: -0.473 local terms energy: -120.405185 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -17.562 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: 3, replica: 4 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -370.863156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.863156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.863156 (E_RNA) where: Base-Base interactions energy: -252.001 where: short stacking energy: -120.438 Base-Backbone interact. energy: -0.518 local terms energy: -118.344273 where: bonds (distance) C4'-P energy: -17.275 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -23.880 flat angles P-C4'-P energy: -20.949 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -371.496412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.496412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.496412 (E_RNA) where: Base-Base interactions energy: -242.312 where: short stacking energy: -112.727 Base-Backbone interact. energy: -0.010 local terms energy: -129.174437 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -39.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -369.936056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.936056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.936056 (E_RNA) where: Base-Base interactions energy: -252.261 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.328 local terms energy: -117.346582 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -23.497 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -33.414 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: 324 Temperature: 1.150000 Total energy: -253.669356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.669356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.669356 (E_RNA) where: Base-Base interactions energy: -166.513 where: short stacking energy: -82.622 Base-Backbone interact. energy: 0.034 local terms energy: -87.190115 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -22.141 flat angles P-C4'-P energy: -10.538 tors. eta vs tors. theta energy: -16.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -267.473238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.473238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.473238 (E_RNA) where: Base-Base interactions energy: -174.667 where: short stacking energy: -74.078 Base-Backbone interact. energy: -1.543 local terms energy: -91.263637 where: bonds (distance) C4'-P energy: -18.438 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -18.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -130.672201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.672201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.672201 (E_RNA) where: Base-Base interactions energy: -65.947 where: short stacking energy: -33.929 Base-Backbone interact. energy: -0.643 local terms energy: -64.081583 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -9.299 flat angles P-C4'-P energy: -10.003 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: 2 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -126.730786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.730786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.730786 (E_RNA) where: Base-Base interactions energy: -49.981 where: short stacking energy: -48.943 Base-Backbone interact. energy: -0.017 local terms energy: -76.732888 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -15.080 flat angles P-C4'-P energy: -13.526 tors. eta vs tors. theta energy: -11.742 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: 6 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -116.246097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.246097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.246097 (E_RNA) where: Base-Base interactions energy: -52.905 where: short stacking energy: -24.492 Base-Backbone interact. energy: 1.122 local terms energy: -64.463472 where: bonds (distance) C4'-P energy: -11.338 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -8.889 tors. eta vs tors. theta energy: 0.444 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: 10 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -393.458866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.458866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.458866 (E_RNA) where: Base-Base interactions energy: -270.791 where: short stacking energy: -124.637 Base-Backbone interact. energy: -0.641 local terms energy: -122.026185 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -16.716 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: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -388.446077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.446077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.446077 (E_RNA) where: Base-Base interactions energy: -264.012 where: short stacking energy: -124.578 Base-Backbone interact. energy: -0.290 local terms energy: -124.144499 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -25.500 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -37.134 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: 9 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -379.649748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.649748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.649748 (E_RNA) where: Base-Base interactions energy: -255.381 where: short stacking energy: -120.907 Base-Backbone interact. energy: -0.729 local terms energy: -123.539035 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -14.556 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -362.541115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.541115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.541115 (E_RNA) where: Base-Base interactions energy: -245.305 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.220 local terms energy: -117.016504 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -18.305 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -30.185 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: 1 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -362.659290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.659290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.659290 (E_RNA) where: Base-Base interactions energy: -248.813 where: short stacking energy: -111.546 Base-Backbone interact. energy: -0.679 local terms energy: -113.167299 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -23.506 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -299.290211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.290211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.290211 (E_RNA) where: Base-Base interactions energy: -207.514 where: short stacking energy: -89.958 Base-Backbone interact. energy: -0.394 local terms energy: -91.381626 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -17.060 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -12.812 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: 3 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -249.022158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.022158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.022158 (E_RNA) where: Base-Base interactions energy: -151.076 where: short stacking energy: -66.944 Base-Backbone interact. energy: -0.306 local terms energy: -97.640427 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -16.344 flat angles P-C4'-P energy: -14.256 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -122.666874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.666874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.666874 (E_RNA) where: Base-Base interactions energy: -60.276 where: short stacking energy: -48.536 Base-Backbone interact. energy: -0.388 local terms energy: -62.002500 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -17.332 flat angles C4'-P-C4' energy: -6.866 flat angles P-C4'-P energy: -13.684 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: 8 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -118.426893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.426893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.426893 (E_RNA) where: Base-Base interactions energy: -43.379 where: short stacking energy: -40.256 Base-Backbone interact. energy: 0.391 local terms energy: -75.439216 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -10.338 tors. eta vs tors. theta energy: -1.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -105.907948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.907948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.907948 (E_RNA) where: Base-Base interactions energy: -42.776 where: short stacking energy: -35.320 Base-Backbone interact. energy: 0.661 local terms energy: -63.793151 where: bonds (distance) C4'-P energy: -17.898 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -18.053 flat angles P-C4'-P energy: -9.638 tors. eta vs tors. theta energy: -2.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -398.105433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.105433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.105433 (E_RNA) where: Base-Base interactions energy: -275.272 where: short stacking energy: -128.625 Base-Backbone interact. energy: -1.136 local terms energy: -121.697485 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -19.404 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -388.239075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239075 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.003 local terms energy: -123.943835 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -373.149170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.149170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.149170 (E_RNA) where: Base-Base interactions energy: -257.948 where: short stacking energy: -117.325 Base-Backbone interact. energy: -0.007 local terms energy: -115.194099 where: bonds (distance) C4'-P energy: -18.263 bonds (distance) P-C4' energy: -22.871 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -14.910 tors. eta vs tors. theta energy: -34.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -380.877137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.877137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.877137 (E_RNA) where: Base-Base interactions energy: -259.774 where: short stacking energy: -111.101 Base-Backbone interact. energy: -0.191 local terms energy: -120.912187 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.202 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -354.885316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.885316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.885316 (E_RNA) where: Base-Base interactions energy: -240.285 where: short stacking energy: -103.886 Base-Backbone interact. energy: -0.734 local terms energy: -113.867107 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -22.335 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -30.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -326.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.191263 (E_RNA) where: Base-Base interactions energy: -222.583 where: short stacking energy: -85.571 Base-Backbone interact. energy: -0.018 local terms energy: -103.590018 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -15.774 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: 7, replica: 3 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -243.281114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.281114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.281114 (E_RNA) where: Base-Base interactions energy: -150.948 where: short stacking energy: -77.637 Base-Backbone interact. energy: 2.194 local terms energy: -94.526988 where: bonds (distance) C4'-P energy: -14.730 bonds (distance) P-C4' energy: -22.519 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -21.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -131.500262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.500262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.500262 (E_RNA) where: Base-Base interactions energy: -60.250 where: short stacking energy: -33.037 Base-Backbone interact. energy: -0.697 local terms energy: -70.553297 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -18.409 flat angles P-C4'-P energy: -10.617 tors. eta vs tors. theta energy: 0.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -121.710819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.710819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.710819 (E_RNA) where: Base-Base interactions energy: -47.810 where: short stacking energy: -42.928 Base-Backbone interact. energy: -0.019 local terms energy: -73.881778 where: bonds (distance) C4'-P energy: -16.275 bonds (distance) P-C4' energy: -25.473 flat angles C4'-P-C4' energy: -19.674 flat angles P-C4'-P energy: -8.373 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -108.447946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.447946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.447946 (E_RNA) where: Base-Base interactions energy: -47.418 where: short stacking energy: -38.198 Base-Backbone interact. energy: -0.559 local terms energy: -60.471714 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -9.343 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -2.465 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: 1, replica: 10 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -400.368500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.368500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.368500 (E_RNA) where: Base-Base interactions energy: -270.388 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.002 local terms energy: -129.978721 where: bonds (distance) C4'-P energy: -21.457 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -20.016 tors. eta vs tors. theta energy: -35.069 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: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -384.082949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.082949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.082949 (E_RNA) where: Base-Base interactions energy: -263.089 where: short stacking energy: -112.028 Base-Backbone interact. energy: -0.651 local terms energy: -120.342898 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -19.268 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -31.721 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: 3, replica: 7 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -380.162629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.162629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.162629 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -120.875 Base-Backbone interact. energy: -0.005 local terms energy: -116.748216 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -17.380 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -35.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -365.412774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.412774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.412774 (E_RNA) where: Base-Base interactions energy: -249.422 where: short stacking energy: -111.855 Base-Backbone interact. energy: -0.717 local terms energy: -115.274229 where: bonds (distance) C4'-P energy: -21.768 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -32.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -369.633208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.633208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.633208 (E_RNA) where: Base-Base interactions energy: -258.173 where: short stacking energy: -113.828 Base-Backbone interact. energy: -0.871 local terms energy: -110.589252 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -14.160 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -322.109784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.109784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.109784 (E_RNA) where: Base-Base interactions energy: -232.736 where: short stacking energy: -94.520 Base-Backbone interact. energy: -0.458 local terms energy: -88.916423 where: bonds (distance) C4'-P energy: -10.577 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -18.079 flat angles P-C4'-P energy: -17.237 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: 3 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -222.588462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.588462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.588462 (E_RNA) where: Base-Base interactions energy: -138.980 where: short stacking energy: -57.674 Base-Backbone interact. energy: -0.147 local terms energy: -83.461343 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -10.917 tors. eta vs tors. theta energy: -12.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -112.911452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.911452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.911452 (E_RNA) where: Base-Base interactions energy: -35.391 where: short stacking energy: -23.596 Base-Backbone interact. energy: -0.655 local terms energy: -76.865302 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -18.948 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: 1.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -119.557176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.557176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.557176 (E_RNA) where: Base-Base interactions energy: -50.528 where: short stacking energy: -37.621 Base-Backbone interact. energy: -1.347 local terms energy: -67.682261 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.466 tors. eta vs tors. theta energy: -4.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -105.836629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.836629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.836629 (E_RNA) where: Base-Base interactions energy: -31.269 where: short stacking energy: -31.269 Base-Backbone interact. energy: -0.430 local terms energy: -74.137395 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -15.098 flat angles C4'-P-C4' energy: -18.420 flat angles P-C4'-P energy: -12.045 tors. eta vs tors. theta energy: -5.386 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: 10 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -392.596693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.596693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.596693 (E_RNA) where: Base-Base interactions energy: -262.973 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.199 local terms energy: -129.424160 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -39.504 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: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -377.353018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.353018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.353018 (E_RNA) where: Base-Base interactions energy: -247.994 where: short stacking energy: -112.348 Base-Backbone interact. energy: -0.332 local terms energy: -129.026771 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.350 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -34.516 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: 3, replica: 1 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -362.008634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.008634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.008634 (E_RNA) where: Base-Base interactions energy: -251.087 where: short stacking energy: -106.838 Base-Backbone interact. energy: -0.377 local terms energy: -110.543944 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -19.907 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -17.324 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -362.216103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.216103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.216103 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.801 local terms energy: -118.390671 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -360.271944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.271944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.271944 (E_RNA) where: Base-Base interactions energy: -242.747 where: short stacking energy: -104.265 Base-Backbone interact. energy: -0.008 local terms energy: -117.516904 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -25.060 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -36.984 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: 5 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -296.408191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.408191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.408191 (E_RNA) where: Base-Base interactions energy: -195.692 where: short stacking energy: -81.275 Base-Backbone interact. energy: -0.424 local terms energy: -100.291439 where: bonds (distance) C4'-P energy: -22.778 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -18.117 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -21.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -135.706841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.706841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.706841 (E_RNA) where: Base-Base interactions energy: -69.276 where: short stacking energy: -45.273 Base-Backbone interact. energy: -0.221 local terms energy: -66.209389 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -18.310 flat angles P-C4'-P energy: -6.793 tors. eta vs tors. theta energy: -3.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -202.842804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.842804 (E_RNA) where: Base-Base interactions energy: -124.810 where: short stacking energy: -53.348 Base-Backbone interact. energy: 1.723 local terms energy: -79.755375 where: bonds (distance) C4'-P energy: -16.451 bonds (distance) P-C4' energy: -20.710 flat angles C4'-P-C4' energy: -19.001 flat angles P-C4'-P energy: -11.625 tors. eta vs tors. theta energy: -11.968 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: 6 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -116.520445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.520445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.520445 (E_RNA) where: Base-Base interactions energy: -51.518 where: short stacking energy: -38.339 Base-Backbone interact. energy: 0.853 local terms energy: -65.855557 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -12.318 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: 4.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -107.241651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.241651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.241651 (E_RNA) where: Base-Base interactions energy: -39.020 where: short stacking energy: -35.448 Base-Backbone interact. energy: 0.671 local terms energy: -68.892951 where: bonds (distance) C4'-P energy: -17.928 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -13.638 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: 1, replica: 10 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -399.739305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.739305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.739305 (E_RNA) where: Base-Base interactions energy: -272.041 where: short stacking energy: -119.293 Base-Backbone interact. energy: -1.059 local terms energy: -126.639556 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -391.405844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.405844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.405844 (E_RNA) where: Base-Base interactions energy: -265.871 where: short stacking energy: -117.790 Base-Backbone interact. energy: -0.759 local terms energy: -124.776112 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -36.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -379.220884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.220884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.220884 (E_RNA) where: Base-Base interactions energy: -263.197 where: short stacking energy: -121.553 Base-Backbone interact. energy: -0.004 local terms energy: -116.019602 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -23.819 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -364.285928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.285928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.285928 (E_RNA) where: Base-Base interactions energy: -254.499 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.010 local terms energy: -109.777307 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -33.483 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -361.345773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.345773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.345773 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -114.082 Base-Backbone interact. energy: -0.006 local terms energy: -114.442772 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -19.353 flat angles C4'-P-C4' energy: -23.463 flat angles P-C4'-P energy: -17.559 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: 6, replica: 5 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -301.048715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.048715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.048715 (E_RNA) where: Base-Base interactions energy: -204.209 where: short stacking energy: -86.141 Base-Backbone interact. energy: -0.135 local terms energy: -96.704280 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -15.004 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -134.888586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.888586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.888586 (E_RNA) where: Base-Base interactions energy: -61.716 where: short stacking energy: -52.442 Base-Backbone interact. energy: 2.473 local terms energy: -75.645705 where: bonds (distance) C4'-P energy: -15.347 bonds (distance) P-C4' energy: -23.065 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -11.637 tors. eta vs tors. theta energy: -1.506 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: 3 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -237.429860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.429860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.429860 (E_RNA) where: Base-Base interactions energy: -153.408 where: short stacking energy: -77.800 Base-Backbone interact. energy: -0.534 local terms energy: -83.487862 where: bonds (distance) C4'-P energy: -13.000 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -18.008 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -17.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -112.809239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.809239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.809239 (E_RNA) where: Base-Base interactions energy: -37.883 where: short stacking energy: -37.883 Base-Backbone interact. energy: 1.019 local terms energy: -75.944400 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -17.610 flat angles P-C4'-P energy: -13.091 tors. eta vs tors. theta energy: -5.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -125.522589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.522589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.522589 (E_RNA) where: Base-Base interactions energy: -59.768 where: short stacking energy: -45.168 Base-Backbone interact. energy: -0.338 local terms energy: -65.416938 where: bonds (distance) C4'-P energy: -12.582 bonds (distance) P-C4' energy: -16.995 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -6.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -395.291597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.291597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.291597 (E_RNA) where: Base-Base interactions energy: -265.800 where: short stacking energy: -122.419 Base-Backbone interact. energy: -1.216 local terms energy: -128.275566 where: bonds (distance) C4'-P energy: -21.974 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -391.455754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.455754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.455754 (E_RNA) where: Base-Base interactions energy: -268.700 where: short stacking energy: -125.129 Base-Backbone interact. energy: -0.001 local terms energy: -122.755161 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -21.435 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -375.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.908847 (E_RNA) where: Base-Base interactions energy: -256.665 where: short stacking energy: -113.139 Base-Backbone interact. energy: -0.221 local terms energy: -119.022158 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -20.714 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -34.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -381.389382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.389382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.389382 (E_RNA) where: Base-Base interactions energy: -259.784 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.318 local terms energy: -121.287229 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -24.246 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.877 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: 5 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -316.378478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.378478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.378478 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -95.319 Base-Backbone interact. energy: -0.021 local terms energy: -102.045451 where: bonds (distance) C4'-P energy: -20.661 bonds (distance) P-C4' energy: -17.015 flat angles C4'-P-C4' energy: -17.068 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -333.008050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.008050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.008050 (E_RNA) where: Base-Base interactions energy: -226.245 where: short stacking energy: -92.488 Base-Backbone interact. energy: -1.100 local terms energy: -105.663038 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -16.832 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -29.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -292.653929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.653929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.653929 (E_RNA) where: Base-Base interactions energy: -199.316 where: short stacking energy: -82.429 Base-Backbone interact. energy: 1.534 local terms energy: -94.871596 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -21.712 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -123.641956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.641956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.641956 (E_RNA) where: Base-Base interactions energy: -44.088 where: short stacking energy: -34.095 Base-Backbone interact. energy: -0.623 local terms energy: -78.931495 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -20.372 flat angles C4'-P-C4' energy: -20.596 flat angles P-C4'-P energy: -13.622 tors. eta vs tors. theta energy: -4.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -105.323065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.323065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.323065 (E_RNA) where: Base-Base interactions energy: -35.940 where: short stacking energy: -23.625 Base-Backbone interact. energy: -0.704 local terms energy: -68.679491 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -20.683 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -8.806 tors. eta vs tors. theta energy: 1.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -121.515858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.515858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.515858 (E_RNA) where: Base-Base interactions energy: -47.513 where: short stacking energy: -42.419 Base-Backbone interact. energy: -0.186 local terms energy: -73.816419 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -17.971 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -12.668 tors. eta vs tors. theta energy: -6.225 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: 10 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -393.645446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.645446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.645446 (E_RNA) where: Base-Base interactions energy: -260.771 where: short stacking energy: -121.531 Base-Backbone interact. energy: -1.295 local terms energy: -131.578571 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -38.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -387.609502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.609502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.609502 (E_RNA) where: Base-Base interactions energy: -259.594 where: short stacking energy: -118.902 Base-Backbone interact. energy: -0.494 local terms energy: -127.521392 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -24.727 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -36.432 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: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -383.352216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.352216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.352216 (E_RNA) where: Base-Base interactions energy: -262.293 where: short stacking energy: -115.154 Base-Backbone interact. energy: -1.075 local terms energy: -119.985019 where: bonds (distance) C4'-P energy: -13.350 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -36.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -365.914786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.914786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.914786 (E_RNA) where: Base-Base interactions energy: -251.327 where: short stacking energy: -113.614 Base-Backbone interact. energy: -0.006 local terms energy: -114.582173 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -14.686 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -30.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -301.201180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.201180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.201180 (E_RNA) where: Base-Base interactions energy: -193.406 where: short stacking energy: -85.804 Base-Backbone interact. energy: -0.106 local terms energy: -107.689397 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -25.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -332.425247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.425247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.425247 (E_RNA) where: Base-Base interactions energy: -231.749 where: short stacking energy: -104.360 Base-Backbone interact. energy: -0.085 local terms energy: -100.591038 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -10.401 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -30.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -281.353923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.353923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.353923 (E_RNA) where: Base-Base interactions energy: -187.919 where: short stacking energy: -75.348 Base-Backbone interact. energy: -0.548 local terms energy: -92.886500 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -14.677 tors. eta vs tors. theta energy: -16.786 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: 8 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -118.245557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.245557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.245557 (E_RNA) where: Base-Base interactions energy: -52.062 where: short stacking energy: -33.530 Base-Backbone interact. energy: -0.216 local terms energy: -65.967400 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -14.406 flat angles P-C4'-P energy: -6.053 tors. eta vs tors. theta energy: -1.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -110.930284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930284 (E_RNA) where: Base-Base interactions energy: -35.876 where: short stacking energy: -32.794 Base-Backbone interact. energy: -0.315 local terms energy: -74.739029 where: bonds (distance) C4'-P energy: -21.254 bonds (distance) P-C4' energy: -20.250 flat angles C4'-P-C4' energy: -16.913 flat angles P-C4'-P energy: -18.686 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: 10, replica: 6 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -98.307865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.307865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.307865 (E_RNA) where: Base-Base interactions energy: -29.102 where: short stacking energy: -29.102 Base-Backbone interact. energy: -0.367 local terms energy: -68.839204 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -16.055 flat angles P-C4'-P energy: -11.084 tors. eta vs tors. theta energy: 1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -396.451916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.451916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.451916 (E_RNA) where: Base-Base interactions energy: -270.893 where: short stacking energy: -129.122 Base-Backbone interact. energy: -0.000 local terms energy: -125.558308 where: bonds (distance) C4'-P energy: -21.190 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -20.489 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: 10 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -389.222929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.222929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.222929 (E_RNA) where: Base-Base interactions energy: -266.039 where: short stacking energy: -120.156 Base-Backbone interact. energy: 0.075 local terms energy: -123.258743 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -24.280 flat angles P-C4'-P energy: -18.514 tors. eta vs tors. theta energy: -35.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -380.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.223122 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -111.287 Base-Backbone interact. energy: -0.425 local terms energy: -122.537186 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -21.182 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: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -374.376811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.376811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.376811 (E_RNA) where: Base-Base interactions energy: -252.910 where: short stacking energy: -118.631 Base-Backbone interact. energy: -0.288 local terms energy: -121.178501 where: bonds (distance) C4'-P energy: -18.624 bonds (distance) P-C4' energy: -25.490 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -365.252399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.252399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.252399 (E_RNA) where: Base-Base interactions energy: -250.019 where: short stacking energy: -111.618 Base-Backbone interact. energy: -0.005 local terms energy: -115.228401 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -13.063 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: 6, replica: 5 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -327.785266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.785266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.785266 (E_RNA) where: Base-Base interactions energy: -223.823 where: short stacking energy: -102.537 Base-Backbone interact. energy: -0.329 local terms energy: -103.633408 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -29.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -294.424412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.424412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.424412 (E_RNA) where: Base-Base interactions energy: -197.230 where: short stacking energy: -79.411 Base-Backbone interact. energy: -0.164 local terms energy: -97.030169 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -13.310 tors. eta vs tors. theta energy: -20.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -133.445788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.445788 (E_RNA) where: Base-Base interactions energy: -51.997 where: short stacking energy: -41.010 Base-Backbone interact. energy: -0.146 local terms energy: -81.302569 where: bonds (distance) C4'-P energy: -17.021 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -16.905 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -10.570 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: 6 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -117.087861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.087861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.087861 (E_RNA) where: Base-Base interactions energy: -42.937 where: short stacking energy: -30.177 Base-Backbone interact. energy: 0.013 local terms energy: -74.163876 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -19.003 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -0.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -95.620869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.620869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.620869 (E_RNA) where: Base-Base interactions energy: -19.451 where: short stacking energy: -16.159 Base-Backbone interact. energy: -0.051 local terms energy: -76.118534 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -9.086 tors. eta vs tors. theta energy: -0.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -393.912842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.912842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.912842 (E_RNA) where: Base-Base interactions energy: -269.056 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.122 local terms energy: -124.734715 where: bonds (distance) C4'-P energy: -23.601 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -27.793 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -35.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -391.865119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865119 (E_RNA) where: Base-Base interactions energy: -267.804 where: short stacking energy: -121.765 Base-Backbone interact. energy: -0.004 local terms energy: -124.057014 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.471 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: 3, replica: 10 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -383.427741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.427741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.427741 (E_RNA) where: Base-Base interactions energy: -260.826 where: short stacking energy: -119.799 Base-Backbone interact. energy: -0.002 local terms energy: -122.600252 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -16.873 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: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -366.090863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.090863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.090863 (E_RNA) where: Base-Base interactions energy: -253.265 where: short stacking energy: -116.846 Base-Backbone interact. energy: -0.187 local terms energy: -112.638514 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -17.804 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -35.373 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: 9 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -356.075288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.075288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.075288 (E_RNA) where: Base-Base interactions energy: -243.246 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.023 local terms energy: -112.805759 where: bonds (distance) C4'-P energy: -22.420 bonds (distance) P-C4' energy: -19.823 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -34.963 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: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -310.378816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.378816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.378816 (E_RNA) where: Base-Base interactions energy: -209.814 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.262 local terms energy: -100.302638 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -20.754 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -23.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -285.814372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.814372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.814372 (E_RNA) where: Base-Base interactions energy: -189.619 where: short stacking energy: -82.954 Base-Backbone interact. energy: 1.263 local terms energy: -97.458663 where: bonds (distance) C4'-P energy: -20.537 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -12.582 tors. eta vs tors. theta energy: -25.763 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: 333 Temperature: 1.250000 Total energy: -128.479766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.479766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.479766 (E_RNA) where: Base-Base interactions energy: -50.197 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.229 local terms energy: -78.053135 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -2.652 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: 8 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -117.287570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.287570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.287570 (E_RNA) where: Base-Base interactions energy: -42.795 where: short stacking energy: -38.334 Base-Backbone interact. energy: -0.247 local terms energy: -74.246109 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -15.259 flat angles P-C4'-P energy: -10.330 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: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -112.478066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.478066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.478066 (E_RNA) where: Base-Base interactions energy: -35.898 where: short stacking energy: -35.898 Base-Backbone interact. energy: 0.145 local terms energy: -76.725459 where: bonds (distance) C4'-P energy: -25.104 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -17.573 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -4.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -400.699085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.699085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.699085 (E_RNA) where: Base-Base interactions energy: -266.624 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.033 local terms energy: -134.042029 where: bonds (distance) C4'-P energy: -24.161 bonds (distance) P-C4' energy: -23.242 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -396.217874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.217874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.217874 (E_RNA) where: Base-Base interactions energy: -269.771 where: short stacking energy: -121.526 Base-Backbone interact. energy: 0.753 local terms energy: -127.199650 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -32.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -383.903755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.903755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.903755 (E_RNA) where: Base-Base interactions energy: -263.231 where: short stacking energy: -126.021 Base-Backbone interact. energy: -0.031 local terms energy: -120.641434 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -19.535 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: 4, replica: 10 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -368.384220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.384220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.384220 (E_RNA) where: Base-Base interactions energy: -245.879 where: short stacking energy: -111.070 Base-Backbone interact. energy: -1.469 local terms energy: -121.036237 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -31.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -363.697036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.697036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.697036 (E_RNA) where: Base-Base interactions energy: -248.583 where: short stacking energy: -113.270 Base-Backbone interact. energy: -0.007 local terms energy: -115.107255 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -7.690 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: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -311.367863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.367863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.367863 (E_RNA) where: Base-Base interactions energy: -216.040 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.557 local terms energy: -94.771260 where: bonds (distance) C4'-P energy: -14.729 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -20.441 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: 7, replica: 5 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -284.053189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.053189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.053189 (E_RNA) where: Base-Base interactions energy: -193.421 where: short stacking energy: -72.167 Base-Backbone interact. energy: -0.199 local terms energy: -90.433496 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -12.174 flat angles C4'-P-C4' energy: -21.898 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -127.318456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.318456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.318456 (E_RNA) where: Base-Base interactions energy: -51.955 where: short stacking energy: -42.966 Base-Backbone interact. energy: -0.548 local terms energy: -74.815441 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -8.920 tors. eta vs tors. theta energy: -5.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -122.200142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.200142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.200142 (E_RNA) where: Base-Base interactions energy: -45.431 where: short stacking energy: -45.431 Base-Backbone interact. energy: -0.036 local terms energy: -76.733327 where: bonds (distance) C4'-P energy: -14.973 bonds (distance) P-C4' energy: -18.268 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.025 tors. eta vs tors. theta energy: -11.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -100.259802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.259802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.259802 (E_RNA) where: Base-Base interactions energy: -33.710 where: short stacking energy: -27.395 Base-Backbone interact. energy: -0.260 local terms energy: -66.289990 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -11.435 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -1.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -396.633985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.633985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.633985 (E_RNA) where: Base-Base interactions energy: -272.583 where: short stacking energy: -127.169 Base-Backbone interact. energy: -0.100 local terms energy: -123.951470 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -16.837 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: 2, replica: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -396.822986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.822986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.822986 (E_RNA) where: Base-Base interactions energy: -265.756 where: short stacking energy: -123.951 Base-Backbone interact. energy: -0.026 local terms energy: -131.040911 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -38.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -384.273846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.273846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.273846 (E_RNA) where: Base-Base interactions energy: -260.883 where: short stacking energy: -117.880 Base-Backbone interact. energy: 0.441 local terms energy: -123.832101 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -32.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -364.806807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.806807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.806807 (E_RNA) where: Base-Base interactions energy: -253.485 where: short stacking energy: -117.347 Base-Backbone interact. energy: 0.002 local terms energy: -111.323676 where: bonds (distance) C4'-P energy: -17.137 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -356.408831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.408831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.408831 (E_RNA) where: Base-Base interactions energy: -243.000 where: short stacking energy: -105.994 Base-Backbone interact. energy: -0.177 local terms energy: -113.231576 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -18.691 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -33.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -338.951264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.951264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.951264 (E_RNA) where: Base-Base interactions energy: -243.911 where: short stacking energy: -97.723 Base-Backbone interact. energy: 0.147 local terms energy: -95.187518 where: bonds (distance) C4'-P energy: -17.941 bonds (distance) P-C4' energy: -17.394 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -27.753 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: 5 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -299.748609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.748609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.748609 (E_RNA) where: Base-Base interactions energy: -203.777 where: short stacking energy: -95.239 Base-Backbone interact. energy: -0.208 local terms energy: -95.763680 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -19.992 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -113.686041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.686041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.686041 (E_RNA) where: Base-Base interactions energy: -42.314 where: short stacking energy: -38.201 Base-Backbone interact. energy: -0.285 local terms energy: -71.086521 where: bonds (distance) C4'-P energy: -14.807 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -13.564 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -7.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -125.100507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.100507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.100507 (E_RNA) where: Base-Base interactions energy: -47.829 where: short stacking energy: -36.531 Base-Backbone interact. energy: -0.582 local terms energy: -76.689674 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -19.382 flat angles P-C4'-P energy: -10.334 tors. eta vs tors. theta energy: -5.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -99.542691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.542691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.542691 (E_RNA) where: Base-Base interactions energy: -35.140 where: short stacking energy: -35.140 Base-Backbone interact. energy: -0.096 local terms energy: -64.306004 where: bonds (distance) C4'-P energy: -11.084 bonds (distance) P-C4' energy: -17.778 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -13.629 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: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -393.576183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.576183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.576183 (E_RNA) where: Base-Base interactions energy: -264.105 where: short stacking energy: -123.016 Base-Backbone interact. energy: -0.606 local terms energy: -128.865445 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.826 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: 2, replica: 1 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -383.698259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.698259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.698259 (E_RNA) where: Base-Base interactions energy: -262.562 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.091 local terms energy: -121.045843 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -370.210543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.210543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.210543 (E_RNA) where: Base-Base interactions energy: -247.647 where: short stacking energy: -112.080 Base-Backbone interact. energy: -0.241 local terms energy: -122.321572 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -22.497 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -364.494952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.494952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.494952 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -103.979 Base-Backbone interact. energy: -0.178 local terms energy: -116.907519 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -21.641 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -354.821020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.821020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.821020 (E_RNA) where: Base-Base interactions energy: -240.059 where: short stacking energy: -102.584 Base-Backbone interact. energy: -0.104 local terms energy: -114.658480 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -19.981 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -32.473 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: 3 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -319.823656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.823656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.823656 (E_RNA) where: Base-Base interactions energy: -225.603 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.436 local terms energy: -93.785346 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -13.305 flat angles C4'-P-C4' energy: -16.841 flat angles P-C4'-P energy: -14.138 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: 336 Temperature: 1.200000 Total energy: -303.501115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.501115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.501115 (E_RNA) where: Base-Base interactions energy: -203.613 where: short stacking energy: -84.039 Base-Backbone interact. energy: -0.230 local terms energy: -99.658430 where: bonds (distance) C4'-P energy: -17.685 bonds (distance) P-C4' energy: -20.149 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -13.588 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -123.029568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.029568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.029568 (E_RNA) where: Base-Base interactions energy: -49.170 where: short stacking energy: -32.657 Base-Backbone interact. energy: -0.422 local terms energy: -73.437283 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -7.811 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -136.033893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.033893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.033893 (E_RNA) where: Base-Base interactions energy: -66.441 where: short stacking energy: -38.951 Base-Backbone interact. energy: -0.649 local terms energy: -68.943238 where: bonds (distance) C4'-P energy: -20.615 bonds (distance) P-C4' energy: -16.873 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -4.739 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: 6 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -115.336336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.336336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.336336 (E_RNA) where: Base-Base interactions energy: -50.775 where: short stacking energy: -39.056 Base-Backbone interact. energy: -0.457 local terms energy: -64.105122 where: bonds (distance) C4'-P energy: -21.916 bonds (distance) P-C4' energy: -20.286 flat angles C4'-P-C4' energy: -8.803 flat angles P-C4'-P energy: -11.978 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -398.665938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.665938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.665938 (E_RNA) where: Base-Base interactions energy: -267.233 where: short stacking energy: -124.234 Base-Backbone interact. energy: -0.064 local terms energy: -131.368576 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -382.832580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.832580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.832580 (E_RNA) where: Base-Base interactions energy: -260.705 where: short stacking energy: -114.706 Base-Backbone interact. energy: -0.252 local terms energy: -121.875262 where: bonds (distance) C4'-P energy: -20.090 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -32.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -378.204198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.204198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.204198 (E_RNA) where: Base-Base interactions energy: -256.362 where: short stacking energy: -115.213 Base-Backbone interact. energy: 0.029 local terms energy: -121.871506 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -25.498 flat angles P-C4'-P energy: -17.253 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: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -369.299561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.299561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.299561 (E_RNA) where: Base-Base interactions energy: -251.127 where: short stacking energy: -119.912 Base-Backbone interact. energy: 1.921 local terms energy: -120.093694 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -22.145 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -356.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.584684 (E_RNA) where: Base-Base interactions energy: -247.113 where: short stacking energy: -104.155 Base-Backbone interact. energy: -0.045 local terms energy: -109.425890 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -26.316 flat angles P-C4'-P energy: -16.796 tors. eta vs tors. theta energy: -29.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -312.803118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.803118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.803118 (E_RNA) where: Base-Base interactions energy: -219.316 where: short stacking energy: -90.840 Base-Backbone interact. energy: 0.883 local terms energy: -94.370160 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -18.714 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -6.719 tors. eta vs tors. theta energy: -26.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -248.424358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.424358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.424358 (E_RNA) where: Base-Base interactions energy: -158.699 where: short stacking energy: -68.736 Base-Backbone interact. energy: -0.071 local terms energy: -89.653591 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -20.450 flat angles C4'-P-C4' energy: -18.165 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -16.656 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: 8 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -161.304753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.304753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.304753 (E_RNA) where: Base-Base interactions energy: -93.304 where: short stacking energy: -47.450 Base-Backbone interact. energy: -0.598 local terms energy: -67.403090 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -16.429 flat angles C4'-P-C4' energy: -16.547 flat angles P-C4'-P energy: -8.235 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: 9, replica: 2 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -131.048222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.048222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.048222 (E_RNA) where: Base-Base interactions energy: -58.578 where: short stacking energy: -39.820 Base-Backbone interact. energy: -0.784 local terms energy: -71.686037 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.188 flat angles C4'-P-C4' energy: -10.067 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -3.574 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: 6 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -120.347119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.347119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.347119 (E_RNA) where: Base-Base interactions energy: -53.507 where: short stacking energy: -44.402 Base-Backbone interact. energy: -0.219 local terms energy: -66.621176 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -14.638 flat angles C4'-P-C4' energy: -14.965 flat angles P-C4'-P energy: -9.519 tors. eta vs tors. theta energy: -6.002 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: 1, replica: 4 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -396.429156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.429156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.429156 (E_RNA) where: Base-Base interactions energy: -270.171 where: short stacking energy: -121.453 Base-Backbone interact. energy: -0.249 local terms energy: -126.008733 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -25.605 flat angles C4'-P-C4' energy: -22.129 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: -38.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -389.363826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.363826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.363826 (E_RNA) where: Base-Base interactions energy: -264.183 where: short stacking energy: -122.424 Base-Backbone interact. energy: -0.441 local terms energy: -124.740204 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.389 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: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -385.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.743977 (E_RNA) where: Base-Base interactions energy: -254.703 where: short stacking energy: -119.821 Base-Backbone interact. energy: -0.496 local terms energy: -130.544752 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -38.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -366.078490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.078490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.078490 (E_RNA) where: Base-Base interactions energy: -251.063 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.018 local terms energy: -114.997474 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -22.192 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -32.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -355.096166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.096166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.096166 (E_RNA) where: Base-Base interactions energy: -242.864 where: short stacking energy: -109.806 Base-Backbone interact. energy: -0.001 local terms energy: -112.230261 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.478 flat angles P-C4'-P energy: -16.664 tors. eta vs tors. theta energy: -29.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -307.421145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.421145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.421145 (E_RNA) where: Base-Base interactions energy: -215.726 where: short stacking energy: -92.767 Base-Backbone interact. energy: 0.016 local terms energy: -91.711563 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -20.776 flat angles P-C4'-P energy: -12.474 tors. eta vs tors. theta energy: -20.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -256.828042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.828042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.828042 (E_RNA) where: Base-Base interactions energy: -160.706 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.345 local terms energy: -95.776716 where: bonds (distance) C4'-P energy: -16.061 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -22.711 flat angles P-C4'-P energy: -20.965 tors. eta vs tors. theta energy: -15.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -127.635346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.635346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.635346 (E_RNA) where: Base-Base interactions energy: -51.604 where: short stacking energy: -35.512 Base-Backbone interact. energy: -0.345 local terms energy: -75.686050 where: bonds (distance) C4'-P energy: -19.432 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -17.870 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -1.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -114.334379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.334379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.334379 (E_RNA) where: Base-Base interactions energy: -43.706 where: short stacking energy: -35.508 Base-Backbone interact. energy: -0.068 local terms energy: -70.560632 where: bonds (distance) C4'-P energy: -17.039 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: -1.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.079355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.079355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.079355 (E_RNA) where: Base-Base interactions energy: -39.250 where: short stacking energy: -26.062 Base-Backbone interact. energy: 5.205 local terms energy: -74.034469 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -382.602669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.602669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.602669 (E_RNA) where: Base-Base interactions energy: -262.423 where: short stacking energy: -125.341 Base-Backbone interact. energy: -0.046 local terms energy: -120.132944 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -23.315 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -380.283830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283830 (E_RNA) where: Base-Base interactions energy: -258.719 where: short stacking energy: -112.452 Base-Backbone interact. energy: -0.249 local terms energy: -121.315137 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -26.047 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -33.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -382.723974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.723974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.723974 (E_RNA) where: Base-Base interactions energy: -261.985 where: short stacking energy: -116.970 Base-Backbone interact. energy: -0.003 local terms energy: -120.736718 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -22.994 flat angles P-C4'-P energy: -19.434 tors. eta vs tors. theta energy: -34.305 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: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -370.818565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.818565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.818565 (E_RNA) where: Base-Base interactions energy: -255.729 where: short stacking energy: -105.567 Base-Backbone interact. energy: -0.126 local terms energy: -114.963064 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -31.141 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: 339 Temperature: 1.100000 Total energy: -356.319496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.319496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.319496 (E_RNA) where: Base-Base interactions energy: -245.195 where: short stacking energy: -114.811 Base-Backbone interact. energy: -0.000 local terms energy: -111.123819 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -25.786 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -307.177497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.177497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.177497 (E_RNA) where: Base-Base interactions energy: -196.155 where: short stacking energy: -80.675 Base-Backbone interact. energy: -0.098 local terms energy: -110.925046 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -15.433 tors. eta vs tors. theta energy: -26.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -212.691864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.691864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.691864 (E_RNA) where: Base-Base interactions energy: -134.955 where: short stacking energy: -59.945 Base-Backbone interact. energy: -0.336 local terms energy: -77.400617 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -17.347 flat angles P-C4'-P energy: -7.058 tors. eta vs tors. theta energy: -14.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -123.399993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.399993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.399993 (E_RNA) where: Base-Base interactions energy: -62.936 where: short stacking energy: -27.500 Base-Backbone interact. energy: -0.507 local terms energy: -59.956282 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -16.357 flat angles P-C4'-P energy: -9.607 tors. eta vs tors. theta energy: 1.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -118.832264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.832264 (E_RNA) where: Base-Base interactions energy: -46.476 where: short stacking energy: -33.022 Base-Backbone interact. energy: -0.428 local terms energy: -71.928005 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -8.084 tors. eta vs tors. theta energy: 2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -110.392986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.392986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.392986 (E_RNA) where: Base-Base interactions energy: -43.586 where: short stacking energy: -29.270 Base-Backbone interact. energy: 0.097 local terms energy: -66.904243 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -19.225 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -10.401 tors. eta vs tors. theta energy: 1.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -392.044853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.044853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.044853 (E_RNA) where: Base-Base interactions energy: -268.827 where: short stacking energy: -123.312 Base-Backbone interact. energy: -0.148 local terms energy: -123.069687 where: bonds (distance) C4'-P energy: -20.316 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -26.617 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -38.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -387.892036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.892036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.892036 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.008 local terms energy: -126.916385 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -14.569 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -375.636513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.636513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.636513 (E_RNA) where: Base-Base interactions energy: -258.883 where: short stacking energy: -119.324 Base-Backbone interact. energy: -0.626 local terms energy: -116.127323 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -23.577 flat angles P-C4'-P energy: -18.880 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -358.624507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.624507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.624507 (E_RNA) where: Base-Base interactions energy: -239.903 where: short stacking energy: -94.390 Base-Backbone interact. energy: -0.021 local terms energy: -118.700322 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -22.758 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -32.298 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -370.933291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.933291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.933291 (E_RNA) where: Base-Base interactions energy: -260.976 where: short stacking energy: -122.844 Base-Backbone interact. energy: -1.067 local terms energy: -108.890161 where: bonds (distance) C4'-P energy: -9.339 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -14.243 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: 6, replica: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -322.611595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.611595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.611595 (E_RNA) where: Base-Base interactions energy: -222.578 where: short stacking energy: -87.550 Base-Backbone interact. energy: -0.344 local terms energy: -99.689991 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -214.578566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.578566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.578566 (E_RNA) where: Base-Base interactions energy: -124.719 where: short stacking energy: -60.554 Base-Backbone interact. energy: -0.146 local terms energy: -89.713825 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -18.730 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -12.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -126.974264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.974264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.974264 (E_RNA) where: Base-Base interactions energy: -54.051 where: short stacking energy: -51.253 Base-Backbone interact. energy: -0.403 local terms energy: -72.520102 where: bonds (distance) C4'-P energy: -18.395 bonds (distance) P-C4' energy: -17.103 flat angles C4'-P-C4' energy: -13.417 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -7.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -122.770994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.770994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.770994 (E_RNA) where: Base-Base interactions energy: -45.856 where: short stacking energy: -36.853 Base-Backbone interact. energy: -0.237 local terms energy: -76.678143 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.202 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -7.962 tors. eta vs tors. theta energy: -0.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -108.896111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.896111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.896111 (E_RNA) where: Base-Base interactions energy: -40.159 where: short stacking energy: -29.521 Base-Backbone interact. energy: -0.292 local terms energy: -68.444861 where: bonds (distance) C4'-P energy: -15.551 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -18.107 flat angles P-C4'-P energy: -12.766 tors. eta vs tors. theta energy: -0.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -394.588784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588784 (E_RNA) where: Base-Base interactions energy: -270.716 where: short stacking energy: -122.490 Base-Backbone interact. energy: -0.001 local terms energy: -123.871569 where: bonds (distance) C4'-P energy: -22.138 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -34.105 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -382.309668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.309668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.309668 (E_RNA) where: Base-Base interactions energy: -262.230 where: short stacking energy: -113.060 Base-Backbone interact. energy: -0.212 local terms energy: -119.867550 where: bonds (distance) C4'-P energy: -25.612 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -20.801 flat angles P-C4'-P energy: -15.248 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: 4 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -382.171828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.171828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.171828 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -122.196 Base-Backbone interact. energy: -0.614 local terms energy: -123.651061 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -375.593239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.593239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.593239 (E_RNA) where: Base-Base interactions energy: -256.053 where: short stacking energy: -119.550 Base-Backbone interact. energy: -0.459 local terms energy: -119.081052 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -21.126 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -35.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -363.539346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.539346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.539346 (E_RNA) where: Base-Base interactions energy: -248.953 where: short stacking energy: -109.023 Base-Backbone interact. energy: -0.696 local terms energy: -113.890570 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -17.990 flat angles C4'-P-C4' energy: -26.792 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -34.321 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: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -314.111147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.111147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.111147 (E_RNA) where: Base-Base interactions energy: -215.375 where: short stacking energy: -78.703 Base-Backbone interact. energy: -0.602 local terms energy: -98.134239 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -19.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -248.381781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.381781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.381781 (E_RNA) where: Base-Base interactions energy: -161.630 where: short stacking energy: -63.937 Base-Backbone interact. energy: -0.966 local terms energy: -85.785805 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -16.610 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -10.346 tors. eta vs tors. theta energy: -16.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -131.288416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.288416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.288416 (E_RNA) where: Base-Base interactions energy: -63.539 where: short stacking energy: -29.701 Base-Backbone interact. energy: 0.368 local terms energy: -68.117131 where: bonds (distance) C4'-P energy: -20.476 bonds (distance) P-C4' energy: -21.770 flat angles C4'-P-C4' energy: -14.720 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -1.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -108.565022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.565022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.565022 (E_RNA) where: Base-Base interactions energy: -23.192 where: short stacking energy: -23.073 Base-Backbone interact. energy: -0.589 local terms energy: -84.784240 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.435 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: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -106.468208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.468208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.468208 (E_RNA) where: Base-Base interactions energy: -38.544 where: short stacking energy: -25.197 Base-Backbone interact. energy: 2.417 local terms energy: -70.341638 where: bonds (distance) C4'-P energy: -14.364 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: 4.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -399.828859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.828859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.828859 (E_RNA) where: Base-Base interactions energy: -268.917 where: short stacking energy: -122.958 Base-Backbone interact. energy: -0.727 local terms energy: -130.184854 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -379.564997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.564997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.564997 (E_RNA) where: Base-Base interactions energy: -264.345 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.002 local terms energy: -115.217374 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -24.117 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -14.398 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -368.188965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.188965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.188965 (E_RNA) where: Base-Base interactions energy: -250.858 where: short stacking energy: -113.047 Base-Backbone interact. energy: -1.526 local terms energy: -115.804619 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -29.732 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: 4 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -364.767881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.767881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.767881 (E_RNA) where: Base-Base interactions energy: -235.551 where: short stacking energy: -109.253 Base-Backbone interact. energy: -2.130 local terms energy: -127.086408 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -33.276 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: 7 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -355.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965999 (E_RNA) where: Base-Base interactions energy: -238.642 where: short stacking energy: -104.822 Base-Backbone interact. energy: -0.150 local terms energy: -117.173498 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -337.774444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.774444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.774444 (E_RNA) where: Base-Base interactions energy: -230.220 where: short stacking energy: -91.644 Base-Backbone interact. energy: -0.683 local terms energy: -106.871471 where: bonds (distance) C4'-P energy: -22.430 bonds (distance) P-C4' energy: -23.364 flat angles C4'-P-C4' energy: -23.441 flat angles P-C4'-P energy: -9.898 tors. eta vs tors. theta energy: -27.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -130.225081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.225081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.225081 (E_RNA) where: Base-Base interactions energy: -45.210 where: short stacking energy: -43.086 Base-Backbone interact. energy: 1.684 local terms energy: -86.698797 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -22.596 flat angles C4'-P-C4' energy: -20.716 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -4.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -259.113148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.113148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.113148 (E_RNA) where: Base-Base interactions energy: -165.342 where: short stacking energy: -72.633 Base-Backbone interact. energy: -0.376 local terms energy: -93.395738 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -19.274 flat angles P-C4'-P energy: -8.185 tors. eta vs tors. theta energy: -18.282 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: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -115.742542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.742542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.742542 (E_RNA) where: Base-Base interactions energy: -35.638 where: short stacking energy: -32.369 Base-Backbone interact. energy: -0.132 local terms energy: -79.972256 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -19.834 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -13.939 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: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -109.369214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.369214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.369214 (E_RNA) where: Base-Base interactions energy: -53.209 where: short stacking energy: -36.800 Base-Backbone interact. energy: -0.940 local terms energy: -55.220059 where: bonds (distance) C4'-P energy: -15.140 bonds (distance) P-C4' energy: -13.832 flat angles C4'-P-C4' energy: -14.831 flat angles P-C4'-P energy: -6.160 tors. eta vs tors. theta energy: -5.258 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: 1, replica: 1 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -392.448289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.448289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.448289 (E_RNA) where: Base-Base interactions energy: -265.724 where: short stacking energy: -120.636 Base-Backbone interact. energy: -0.002 local terms energy: -126.722816 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -390.286627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.286627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.286627 (E_RNA) where: Base-Base interactions energy: -260.984 where: short stacking energy: -120.042 Base-Backbone interact. energy: -0.001 local terms energy: -129.301857 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -23.645 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -371.235009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.235009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.235009 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -113.820 Base-Backbone interact. energy: -0.026 local terms energy: -119.018334 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -33.444 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: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -388.229747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.229747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.229747 (E_RNA) where: Base-Base interactions energy: -272.746 where: short stacking energy: -117.189 Base-Backbone interact. energy: -0.149 local terms energy: -115.334587 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -16.587 flat angles C4'-P-C4' energy: -26.743 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -356.952314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.952314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.952314 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -102.978 Base-Backbone interact. energy: -0.338 local terms energy: -110.318398 where: bonds (distance) C4'-P energy: -19.255 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.089 tors. eta vs tors. theta energy: -33.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -323.361489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.361489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.361489 (E_RNA) where: Base-Base interactions energy: -217.874 where: short stacking energy: -92.707 Base-Backbone interact. energy: -1.191 local terms energy: -104.296472 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -30.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -134.395572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.395572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.395572 (E_RNA) where: Base-Base interactions energy: -59.236 where: short stacking energy: -45.194 Base-Backbone interact. energy: -0.689 local terms energy: -74.469916 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -2.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -227.763814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.763814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.763814 (E_RNA) where: Base-Base interactions energy: -145.545 where: short stacking energy: -59.988 Base-Backbone interact. energy: -0.558 local terms energy: -81.660859 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -18.331 flat angles C4'-P-C4' energy: -21.241 flat angles P-C4'-P energy: -11.450 tors. eta vs tors. theta energy: -10.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -109.543796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.543796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.543796 (E_RNA) where: Base-Base interactions energy: -34.159 where: short stacking energy: -24.759 Base-Backbone interact. energy: -0.326 local terms energy: -75.058929 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -16.917 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: 7.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -116.217432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.217432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.217432 (E_RNA) where: Base-Base interactions energy: -48.088 where: short stacking energy: -42.307 Base-Backbone interact. energy: 0.637 local terms energy: -68.766596 where: bonds (distance) C4'-P energy: -18.155 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -16.863 flat angles P-C4'-P energy: -10.632 tors. eta vs tors. theta energy: 3.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -399.698726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.698726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.698726 (E_RNA) where: Base-Base interactions energy: -264.689 where: short stacking energy: -121.136 Base-Backbone interact. energy: -0.001 local terms energy: -135.007968 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -385.251463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.251463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251463 (E_RNA) where: Base-Base interactions energy: -258.340 where: short stacking energy: -123.185 Base-Backbone interact. energy: -0.455 local terms energy: -126.456353 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -36.610 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -381.455420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.455420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.455420 (E_RNA) where: Base-Base interactions energy: -257.619 where: short stacking energy: -119.033 Base-Backbone interact. energy: -0.159 local terms energy: -123.677575 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -372.129993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.129993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.129993 (E_RNA) where: Base-Base interactions energy: -252.598 where: short stacking energy: -116.614 Base-Backbone interact. energy: -0.006 local terms energy: -119.525214 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -369.415330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.415330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.415330 (E_RNA) where: Base-Base interactions energy: -252.597 where: short stacking energy: -122.438 Base-Backbone interact. energy: -0.315 local terms energy: -116.503162 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -19.510 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -37.296 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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -304.614970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.614970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.614970 (E_RNA) where: Base-Base interactions energy: -202.831 where: short stacking energy: -83.052 Base-Backbone interact. energy: 2.312 local terms energy: -104.095523 where: bonds (distance) C4'-P energy: -24.225 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -209.053342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.053342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.053342 (E_RNA) where: Base-Base interactions energy: -117.082 where: short stacking energy: -63.388 Base-Backbone interact. energy: 4.651 local terms energy: -96.622445 where: bonds (distance) C4'-P energy: -16.048 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -14.827 tors. eta vs tors. theta energy: -15.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -129.516143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.516143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.516143 (E_RNA) where: Base-Base interactions energy: -48.715 where: short stacking energy: -46.083 Base-Backbone interact. energy: -0.491 local terms energy: -80.310683 where: bonds (distance) C4'-P energy: -15.205 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -5.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -120.254990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.254990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.254990 (E_RNA) where: Base-Base interactions energy: -52.045 where: short stacking energy: -42.145 Base-Backbone interact. energy: -0.403 local terms energy: -67.806368 where: bonds (distance) C4'-P energy: -19.729 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -15.026 flat angles P-C4'-P energy: -10.181 tors. eta vs tors. theta energy: -4.174 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: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -109.043721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.043721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.043721 (E_RNA) where: Base-Base interactions energy: -30.041 where: short stacking energy: -26.832 Base-Backbone interact. energy: -0.200 local terms energy: -78.802313 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -20.965 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -3.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -390.703101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.703101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.703101 (E_RNA) where: Base-Base interactions energy: -270.669 where: short stacking energy: -111.211 Base-Backbone interact. energy: -0.589 local terms energy: -119.445324 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.485 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: 2, replica: 10 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -375.730910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.730910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.730910 (E_RNA) where: Base-Base interactions energy: -261.254 where: short stacking energy: -115.252 Base-Backbone interact. energy: -0.323 local terms energy: -114.153643 where: bonds (distance) C4'-P energy: -20.164 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -21.674 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -377.314292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.314292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.314292 (E_RNA) where: Base-Base interactions energy: -252.367 where: short stacking energy: -116.558 Base-Backbone interact. energy: -0.123 local terms energy: -124.824666 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -23.708 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -33.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -378.292000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.292000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.292000 (E_RNA) where: Base-Base interactions energy: -257.104 where: short stacking energy: -112.021 Base-Backbone interact. energy: -0.941 local terms energy: -120.246619 where: bonds (distance) C4'-P energy: -16.496 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -24.577 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -36.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -371.388254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388254 (E_RNA) where: Base-Base interactions energy: -253.811 where: short stacking energy: -118.060 Base-Backbone interact. energy: -0.253 local terms energy: -117.324763 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -33.816 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -306.375121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.375121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.375121 (E_RNA) where: Base-Base interactions energy: -197.903 where: short stacking energy: -86.429 Base-Backbone interact. energy: 2.289 local terms energy: -110.761487 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -20.805 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: 5 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -245.860357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.860357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.860357 (E_RNA) where: Base-Base interactions energy: -158.690 where: short stacking energy: -63.410 Base-Backbone interact. energy: -0.222 local terms energy: -86.948041 where: bonds (distance) C4'-P energy: -15.740 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.696 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -8.599 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: 6 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -123.752009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.752009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.752009 (E_RNA) where: Base-Base interactions energy: -45.624 where: short stacking energy: -41.067 Base-Backbone interact. energy: -0.312 local terms energy: -77.815396 where: bonds (distance) C4'-P energy: -21.973 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -11.300 tors. eta vs tors. theta energy: -3.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -125.172733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.172733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.172733 (E_RNA) where: Base-Base interactions energy: -42.667 where: short stacking energy: -38.834 Base-Backbone interact. energy: 0.208 local terms energy: -82.713262 where: bonds (distance) C4'-P energy: -20.613 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -19.973 flat angles P-C4'-P energy: -12.604 tors. eta vs tors. theta energy: -7.344 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: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -111.610730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.610730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.610730 (E_RNA) where: Base-Base interactions energy: -43.440 where: short stacking energy: -31.861 Base-Backbone interact. energy: 1.880 local terms energy: -70.050503 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -14.667 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: 3.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -386.263093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.263093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.263093 (E_RNA) where: Base-Base interactions energy: -260.244 where: short stacking energy: -119.071 Base-Backbone interact. energy: 0.645 local terms energy: -126.663619 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -34.199 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: 346 Temperature: 0.950000 Total energy: -387.000095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.000095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.000095 (E_RNA) where: Base-Base interactions energy: -264.892 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.928 local terms energy: -121.179972 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -37.260 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: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -379.674352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.674352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.674352 (E_RNA) where: Base-Base interactions energy: -253.799 where: short stacking energy: -117.128 Base-Backbone interact. energy: -0.323 local terms energy: -125.552587 where: bonds (distance) C4'-P energy: -23.213 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.354 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -369.271999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271999 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -110.293 Base-Backbone interact. energy: -0.065 local terms energy: -111.913323 where: bonds (distance) C4'-P energy: -18.888 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -14.961 tors. eta vs tors. theta energy: -33.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -360.710239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.710239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.710239 (E_RNA) where: Base-Base interactions energy: -247.653 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.957 local terms energy: -112.100189 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -20.090 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -17.163 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: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -302.070116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.070116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.070116 (E_RNA) where: Base-Base interactions energy: -201.759 where: short stacking energy: -90.938 Base-Backbone interact. energy: -0.117 local terms energy: -100.194794 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -20.608 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -20.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -234.252907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.252907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.252907 (E_RNA) where: Base-Base interactions energy: -141.584 where: short stacking energy: -64.347 Base-Backbone interact. energy: -0.465 local terms energy: -92.203504 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -13.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -136.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.200912 (E_RNA) where: Base-Base interactions energy: -58.798 where: short stacking energy: -40.431 Base-Backbone interact. energy: -0.454 local terms energy: -76.948210 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -14.112 flat angles P-C4'-P energy: -11.972 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: 9, replica: 8 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -106.131724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.131724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.131724 (E_RNA) where: Base-Base interactions energy: -30.344 where: short stacking energy: -29.590 Base-Backbone interact. energy: -0.112 local terms energy: -75.675514 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -20.109 flat angles P-C4'-P energy: -9.177 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: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -121.580005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.580005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.580005 (E_RNA) where: Base-Base interactions energy: -38.556 where: short stacking energy: -38.556 Base-Backbone interact. energy: 1.454 local terms energy: -84.477971 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -23.444 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -14.469 tors. eta vs tors. theta energy: -10.618 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: 1, replica: 9 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -395.256078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.256078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.256078 (E_RNA) where: Base-Base interactions energy: -266.848 where: short stacking energy: -114.810 Base-Backbone interact. energy: -0.299 local terms energy: -128.108230 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -20.201 tors. eta vs tors. theta energy: -34.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -392.122086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.122086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.122086 (E_RNA) where: Base-Base interactions energy: -263.858 where: short stacking energy: -116.055 Base-Backbone interact. energy: 0.869 local terms energy: -129.133559 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -35.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -375.031367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.031367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.031367 (E_RNA) where: Base-Base interactions energy: -255.902 where: short stacking energy: -106.931 Base-Backbone interact. energy: -0.037 local terms energy: -119.092543 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -357.569629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.569629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.569629 (E_RNA) where: Base-Base interactions energy: -240.706 where: short stacking energy: -98.610 Base-Backbone interact. energy: -0.255 local terms energy: -116.608957 where: bonds (distance) C4'-P energy: -20.583 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -25.054 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -30.355 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: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -353.437222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.437222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.437222 (E_RNA) where: Base-Base interactions energy: -240.318 where: short stacking energy: -106.414 Base-Backbone interact. energy: -0.253 local terms energy: -112.866541 where: bonds (distance) C4'-P energy: -19.937 bonds (distance) P-C4' energy: -13.768 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -321.114150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.114150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.114150 (E_RNA) where: Base-Base interactions energy: -222.483 where: short stacking energy: -83.944 Base-Backbone interact. energy: -0.105 local terms energy: -98.526674 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -16.519 flat angles C4'-P-C4' energy: -19.881 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -28.338 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: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -213.539265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.539265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.539265 (E_RNA) where: Base-Base interactions energy: -123.593 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.554 local terms energy: -89.392203 where: bonds (distance) C4'-P energy: -13.763 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -10.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -130.965949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.965949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.965949 (E_RNA) where: Base-Base interactions energy: -54.775 where: short stacking energy: -46.336 Base-Backbone interact. energy: -0.296 local terms energy: -75.894150 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -17.436 flat angles P-C4'-P energy: -7.872 tors. eta vs tors. theta energy: -5.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -133.203692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.203692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.203692 (E_RNA) where: Base-Base interactions energy: -45.115 where: short stacking energy: -44.684 Base-Backbone interact. energy: -0.047 local terms energy: -88.041615 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -22.010 flat angles P-C4'-P energy: -15.723 tors. eta vs tors. theta energy: -9.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -116.135752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.135752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.135752 (E_RNA) where: Base-Base interactions energy: -39.515 where: short stacking energy: -39.515 Base-Backbone interact. energy: 0.767 local terms energy: -77.387573 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.367 flat angles P-C4'-P energy: -9.530 tors. eta vs tors. theta energy: -3.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -395.889277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.889277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.889277 (E_RNA) where: Base-Base interactions energy: -260.762 where: short stacking energy: -117.541 Base-Backbone interact. energy: -0.744 local terms energy: -134.383090 where: bonds (distance) C4'-P energy: -25.435 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -38.613 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: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -389.821913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.821913 (E_RNA) where: Base-Base interactions energy: -264.773 where: short stacking energy: -121.871 Base-Backbone interact. energy: -0.006 local terms energy: -125.043079 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.944 tors. eta vs tors. theta energy: -36.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -390.213650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.213650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.213650 (E_RNA) where: Base-Base interactions energy: -257.609 where: short stacking energy: -123.128 Base-Backbone interact. energy: -0.076 local terms energy: -132.528752 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -20.026 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -364.526511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.526511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.526511 (E_RNA) where: Base-Base interactions energy: -244.819 where: short stacking energy: -102.460 Base-Backbone interact. energy: -0.002 local terms energy: -119.704632 where: bonds (distance) C4'-P energy: -23.777 bonds (distance) P-C4' energy: -16.244 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -31.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -367.656101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.656101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.656101 (E_RNA) where: Base-Base interactions energy: -253.467 where: short stacking energy: -108.777 Base-Backbone interact. energy: -0.074 local terms energy: -114.115889 where: bonds (distance) C4'-P energy: -16.548 bonds (distance) P-C4' energy: -22.952 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -333.731120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.731120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.731120 (E_RNA) where: Base-Base interactions energy: -240.974 where: short stacking energy: -93.012 Base-Backbone interact. energy: -0.258 local terms energy: -92.498835 where: bonds (distance) C4'-P energy: -17.464 bonds (distance) P-C4' energy: -17.246 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -10.173 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -214.859193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.859193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.859193 (E_RNA) where: Base-Base interactions energy: -142.473 where: short stacking energy: -44.829 Base-Backbone interact. energy: -0.360 local terms energy: -72.026252 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -19.545 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -10.157 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: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -128.774391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.774391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.774391 (E_RNA) where: Base-Base interactions energy: -52.418 where: short stacking energy: -34.244 Base-Backbone interact. energy: -0.930 local terms energy: -75.425712 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -17.162 flat angles P-C4'-P energy: -11.135 tors. eta vs tors. theta energy: 2.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -116.657350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.657350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.657350 (E_RNA) where: Base-Base interactions energy: -45.369 where: short stacking energy: -34.352 Base-Backbone interact. energy: -0.818 local terms energy: -70.470609 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -6.105 tors. eta vs tors. theta energy: -4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -99.274188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.274188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.274188 (E_RNA) where: Base-Base interactions energy: -34.596 where: short stacking energy: -34.596 Base-Backbone interact. energy: -0.535 local terms energy: -64.142703 where: bonds (distance) C4'-P energy: -17.969 bonds (distance) P-C4' energy: -17.273 flat angles C4'-P-C4' energy: -21.397 flat angles P-C4'-P energy: -10.504 tors. eta vs tors. theta energy: 3.001 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: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -388.767882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.767882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.767882 (E_RNA) where: Base-Base interactions energy: -270.183 where: short stacking energy: -117.359 Base-Backbone interact. energy: -0.011 local terms energy: -118.574158 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -35.513 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: 1 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -390.408565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.408565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.408565 (E_RNA) where: Base-Base interactions energy: -266.920 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.000 local terms energy: -123.487887 where: bonds (distance) C4'-P energy: -14.978 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -20.361 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: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -384.819419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.819419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.819419 (E_RNA) where: Base-Base interactions energy: -256.938 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.045 local terms energy: -127.836667 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -16.795 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -362.965472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.965472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.965472 (E_RNA) where: Base-Base interactions energy: -250.658 where: short stacking energy: -113.186 Base-Backbone interact. energy: -3.408 local terms energy: -108.899101 where: bonds (distance) C4'-P energy: -16.983 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -22.365 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -360.293618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.293618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.293618 (E_RNA) where: Base-Base interactions energy: -241.984 where: short stacking energy: -101.209 Base-Backbone interact. energy: -0.803 local terms energy: -117.506643 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -16.730 flat angles C4'-P-C4' energy: -25.419 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -313.759779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.759779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.759779 (E_RNA) where: Base-Base interactions energy: -213.495 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.142 local terms energy: -100.122915 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -223.009849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.009849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.009849 (E_RNA) where: Base-Base interactions energy: -137.241 where: short stacking energy: -70.714 Base-Backbone interact. energy: -0.069 local terms energy: -85.699716 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -16.556 flat angles C4'-P-C4' energy: -15.955 flat angles P-C4'-P energy: -13.335 tors. eta vs tors. theta energy: -20.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -126.040988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.040988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.040988 (E_RNA) where: Base-Base interactions energy: -50.368 where: short stacking energy: -43.827 Base-Backbone interact. energy: -0.247 local terms energy: -75.426767 where: bonds (distance) C4'-P energy: -18.574 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -18.391 flat angles P-C4'-P energy: -12.872 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: 9, replica: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -113.545258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.545258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.545258 (E_RNA) where: Base-Base interactions energy: -43.112 where: short stacking energy: -38.765 Base-Backbone interact. energy: 0.708 local terms energy: -71.141398 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -13.669 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: 1.912 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: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -104.641135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.641135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.641135 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -32.350 Base-Backbone interact. energy: -0.396 local terms energy: -69.245172 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -18.655 flat angles P-C4'-P energy: -11.295 tors. eta vs tors. theta energy: 4.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -390.076160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.076160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.076160 (E_RNA) where: Base-Base interactions energy: -267.810 where: short stacking energy: -120.242 Base-Backbone interact. energy: -0.254 local terms energy: -122.012219 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -396.202480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.202480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.202480 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -116.425 Base-Backbone interact. energy: -0.016 local terms energy: -131.887371 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -26.731 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -384.944422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.944422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.944422 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.907 local terms energy: -123.657004 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -27.996 flat angles P-C4'-P energy: -16.825 tors. eta vs tors. theta energy: -37.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -371.629077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.629077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.629077 (E_RNA) where: Base-Base interactions energy: -257.547 where: short stacking energy: -113.636 Base-Backbone interact. energy: -0.007 local terms energy: -114.075071 where: bonds (distance) C4'-P energy: -15.232 bonds (distance) P-C4' energy: -20.778 flat angles C4'-P-C4' energy: -24.518 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -327.218964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.218964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.218964 (E_RNA) where: Base-Base interactions energy: -221.156 where: short stacking energy: -93.436 Base-Backbone interact. energy: -1.117 local terms energy: -104.945740 where: bonds (distance) C4'-P energy: -20.544 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -23.948 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: 6, replica: 7 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -355.980786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.980786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.980786 (E_RNA) where: Base-Base interactions energy: -250.995 where: short stacking energy: -107.170 Base-Backbone interact. energy: -0.362 local terms energy: -104.624033 where: bonds (distance) C4'-P energy: -19.276 bonds (distance) P-C4' energy: -14.793 flat angles C4'-P-C4' energy: -24.669 flat angles P-C4'-P energy: -16.757 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: 5 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -249.665751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.665751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.665751 (E_RNA) where: Base-Base interactions energy: -166.234 where: short stacking energy: -82.295 Base-Backbone interact. energy: -0.264 local terms energy: -83.167849 where: bonds (distance) C4'-P energy: -12.265 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -19.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -130.727368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.727368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.727368 (E_RNA) where: Base-Base interactions energy: -58.421 where: short stacking energy: -41.709 Base-Backbone interact. energy: 0.105 local terms energy: -72.411493 where: bonds (distance) C4'-P energy: -15.095 bonds (distance) P-C4' energy: -21.976 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -3.656 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: 9, replica: 8 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -113.907137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.907137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.907137 (E_RNA) where: Base-Base interactions energy: -53.852 where: short stacking energy: -23.956 Base-Backbone interact. energy: 0.125 local terms energy: -60.179531 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -16.575 flat angles P-C4'-P energy: -9.309 tors. eta vs tors. theta energy: 4.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -100.196935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.196935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.196935 (E_RNA) where: Base-Base interactions energy: -36.338 where: short stacking energy: -26.787 Base-Backbone interact. energy: 0.256 local terms energy: -64.114625 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -17.674 flat angles C4'-P-C4' energy: -19.069 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: 1.496 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: 1, replica: 9 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -393.410465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.410465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.410465 (E_RNA) where: Base-Base interactions energy: -267.900 where: short stacking energy: -124.869 Base-Backbone interact. energy: -0.295 local terms energy: -125.215744 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -25.295 flat angles C4'-P-C4' energy: -22.554 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -385.276488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.276488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.276488 (E_RNA) where: Base-Base interactions energy: -262.493 where: short stacking energy: -120.059 Base-Backbone interact. energy: 0.484 local terms energy: -123.267218 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -21.908 flat angles C4'-P-C4' energy: -23.303 flat angles P-C4'-P energy: -19.106 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -373.451153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.451153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.451153 (E_RNA) where: Base-Base interactions energy: -256.330 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.542 local terms energy: -116.579283 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -18.234 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -36.923 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: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -369.367929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.367929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.367929 (E_RNA) where: Base-Base interactions energy: -253.139 where: short stacking energy: -112.713 Base-Backbone interact. energy: -0.530 local terms energy: -115.699346 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -17.875 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -322.358648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.358648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.358648 (E_RNA) where: Base-Base interactions energy: -223.330 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.080 local terms energy: -98.948327 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -15.378 flat angles P-C4'-P energy: -12.617 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: 6, replica: 7 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -368.867876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.867876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.867876 (E_RNA) where: Base-Base interactions energy: -259.511 where: short stacking energy: -114.711 Base-Backbone interact. energy: 0.266 local terms energy: -109.622352 where: bonds (distance) C4'-P energy: -11.153 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -22.767 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.565 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: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -200.856450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.856450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.856450 (E_RNA) where: Base-Base interactions energy: -124.338 where: short stacking energy: -49.709 Base-Backbone interact. energy: 1.185 local terms energy: -77.703333 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -16.985 flat angles C4'-P-C4' energy: -19.224 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -6.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -110.161600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.161600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.161600 (E_RNA) where: Base-Base interactions energy: -47.273 where: short stacking energy: -32.415 Base-Backbone interact. energy: -0.588 local terms energy: -62.300280 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -23.010 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: 8.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -104.740610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.740610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.740610 (E_RNA) where: Base-Base interactions energy: -25.506 where: short stacking energy: -25.506 Base-Backbone interact. energy: -0.252 local terms energy: -78.982845 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -7.572 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: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -114.052626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.052626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.052626 (E_RNA) where: Base-Base interactions energy: -32.763 where: short stacking energy: -32.191 Base-Backbone interact. energy: -0.246 local terms energy: -81.043524 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.415 flat angles P-C4'-P energy: -7.856 tors. eta vs tors. theta energy: -6.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -394.926660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.926660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.926660 (E_RNA) where: Base-Base interactions energy: -274.300 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.766 local terms energy: -119.859727 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -27.026 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -384.174746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.174746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.174746 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -121.238 Base-Backbone interact. energy: -0.165 local terms energy: -120.197307 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.154 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -380.940036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.940036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.940036 (E_RNA) where: Base-Base interactions energy: -259.134 where: short stacking energy: -120.469 Base-Backbone interact. energy: -0.181 local terms energy: -121.624748 where: bonds (distance) C4'-P energy: -19.496 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -369.125268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125268 (E_RNA) where: Base-Base interactions energy: -259.868 where: short stacking energy: -118.509 Base-Backbone interact. energy: -0.000 local terms energy: -109.256630 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -18.447 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: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -358.099271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.099271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.099271 (E_RNA) where: Base-Base interactions energy: -237.769 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.007 local terms energy: -120.323424 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -24.273 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -31.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -322.329734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.329734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.329734 (E_RNA) where: Base-Base interactions energy: -217.176 where: short stacking energy: -90.011 Base-Backbone interact. energy: -0.162 local terms energy: -104.991291 where: bonds (distance) C4'-P energy: -21.987 bonds (distance) P-C4' energy: -17.422 flat angles C4'-P-C4' energy: -24.198 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -23.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -245.340758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.340758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.340758 (E_RNA) where: Base-Base interactions energy: -152.198 where: short stacking energy: -70.057 Base-Backbone interact. energy: -0.158 local terms energy: -92.983938 where: bonds (distance) C4'-P energy: -16.339 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.538 tors. eta vs tors. theta energy: -16.700 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: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -117.907799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.907799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.907799 (E_RNA) where: Base-Base interactions energy: -48.033 where: short stacking energy: -48.033 Base-Backbone interact. energy: -0.185 local terms energy: -69.690636 where: bonds (distance) C4'-P energy: -13.580 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -21.300 flat angles P-C4'-P energy: -5.254 tors. eta vs tors. theta energy: -7.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -115.507422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.507422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.507422 (E_RNA) where: Base-Base interactions energy: -41.015 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.124 local terms energy: -74.369222 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -10.987 flat angles C4'-P-C4' energy: -23.056 flat angles P-C4'-P energy: -11.429 tors. eta vs tors. theta energy: -5.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -106.528157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.528157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.528157 (E_RNA) where: Base-Base interactions energy: -39.401 where: short stacking energy: -30.760 Base-Backbone interact. energy: -0.120 local terms energy: -67.006561 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -20.139 flat angles C4'-P-C4' energy: -16.894 flat angles P-C4'-P energy: -4.984 tors. eta vs tors. theta energy: -2.002 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: 1, replica: 10 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -395.726441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.726441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.726441 (E_RNA) where: Base-Base interactions energy: -264.823 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.004 local terms energy: -130.899545 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -18.750 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: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -388.158019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158019 (E_RNA) where: Base-Base interactions energy: -266.977 where: short stacking energy: -128.241 Base-Backbone interact. energy: -0.004 local terms energy: -121.176536 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -20.661 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -379.172728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.172728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.172728 (E_RNA) where: Base-Base interactions energy: -256.239 where: short stacking energy: -116.666 Base-Backbone interact. energy: -0.807 local terms energy: -122.126412 where: bonds (distance) C4'-P energy: -20.975 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -34.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -369.175361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.175361 (E_RNA) where: Base-Base interactions energy: -249.416 where: short stacking energy: -113.760 Base-Backbone interact. energy: -0.026 local terms energy: -119.733492 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -359.750208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.750208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.750208 (E_RNA) where: Base-Base interactions energy: -251.847 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.267 local terms energy: -107.636254 where: bonds (distance) C4'-P energy: -12.235 bonds (distance) P-C4' energy: -22.368 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -13.499 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: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -324.258886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.258886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.258886 (E_RNA) where: Base-Base interactions energy: -217.706 where: short stacking energy: -84.815 Base-Backbone interact. energy: -0.168 local terms energy: -106.384939 where: bonds (distance) C4'-P energy: -22.845 bonds (distance) P-C4' energy: -19.465 flat angles C4'-P-C4' energy: -20.467 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -27.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -270.636459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.636459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.636459 (E_RNA) where: Base-Base interactions energy: -181.773 where: short stacking energy: -76.005 Base-Backbone interact. energy: -1.282 local terms energy: -87.581721 where: bonds (distance) C4'-P energy: -11.477 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -18.591 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -17.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -112.525032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.525032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.525032 (E_RNA) where: Base-Base interactions energy: -40.876 where: short stacking energy: -38.826 Base-Backbone interact. energy: -0.602 local terms energy: -71.047478 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -14.485 flat angles P-C4'-P energy: -15.525 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: 9, replica: 6 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -115.746972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.746972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.746972 (E_RNA) where: Base-Base interactions energy: -45.161 where: short stacking energy: -43.009 Base-Backbone interact. energy: 2.107 local terms energy: -72.693271 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -12.555 tors. eta vs tors. theta energy: -1.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -102.746469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.746469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.746469 (E_RNA) where: Base-Base interactions energy: -36.324 where: short stacking energy: -24.706 Base-Backbone interact. energy: 0.710 local terms energy: -67.133035 where: bonds (distance) C4'-P energy: -18.852 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -16.517 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: 3.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -396.859655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.859655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.859655 (E_RNA) where: Base-Base interactions energy: -272.180 where: short stacking energy: -122.982 Base-Backbone interact. energy: -0.633 local terms energy: -124.046474 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -19.726 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -36.498 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: 10 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -391.173380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.173380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.173380 (E_RNA) where: Base-Base interactions energy: -262.611 where: short stacking energy: -120.563 Base-Backbone interact. energy: -0.003 local terms energy: -128.559523 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -25.507 flat angles P-C4'-P energy: -19.518 tors. eta vs tors. theta energy: -36.259 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: 9 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -383.070856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.070856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.070856 (E_RNA) where: Base-Base interactions energy: -263.283 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.001 local terms energy: -119.787461 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -365.071666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.071666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.071666 (E_RNA) where: Base-Base interactions energy: -254.034 where: short stacking energy: -115.953 Base-Backbone interact. energy: -0.007 local terms energy: -111.030247 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -32.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -351.064529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.064529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.064529 (E_RNA) where: Base-Base interactions energy: -235.957 where: short stacking energy: -104.694 Base-Backbone interact. energy: -0.051 local terms energy: -115.055671 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -339.112309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.112309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.112309 (E_RNA) where: Base-Base interactions energy: -234.848 where: short stacking energy: -98.219 Base-Backbone interact. energy: -0.548 local terms energy: -103.716909 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -19.573 flat angles P-C4'-P energy: -13.501 tors. eta vs tors. theta energy: -28.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -309.351465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.351465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.351465 (E_RNA) where: Base-Base interactions energy: -212.925 where: short stacking energy: -90.506 Base-Backbone interact. energy: -0.806 local terms energy: -95.620379 where: bonds (distance) C4'-P energy: -14.891 bonds (distance) P-C4' energy: -18.207 flat angles C4'-P-C4' energy: -18.957 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -26.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -123.930584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.930584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.930584 (E_RNA) where: Base-Base interactions energy: -47.007 where: short stacking energy: -24.926 Base-Backbone interact. energy: 2.439 local terms energy: -79.362494 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -1.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -122.566092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.566092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.566092 (E_RNA) where: Base-Base interactions energy: -51.539 where: short stacking energy: -35.210 Base-Backbone interact. energy: -1.413 local terms energy: -69.614413 where: bonds (distance) C4'-P energy: -11.558 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -18.891 flat angles P-C4'-P energy: -11.744 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: 6 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -113.615071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.615071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.615071 (E_RNA) where: Base-Base interactions energy: -34.022 where: short stacking energy: -34.022 Base-Backbone interact. energy: -1.257 local terms energy: -78.336171 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -17.230 flat angles C4'-P-C4' energy: -21.784 flat angles P-C4'-P energy: -10.013 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: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -389.051661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.051661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.051661 (E_RNA) where: Base-Base interactions energy: -266.002 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.042 local terms energy: -123.007726 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -17.326 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -35.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -379.322577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.322577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.322577 (E_RNA) where: Base-Base interactions energy: -254.639 where: short stacking energy: -119.991 Base-Backbone interact. energy: -0.564 local terms energy: -124.119487 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -18.424 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -36.649 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: 9 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -379.500702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.500702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.500702 (E_RNA) where: Base-Base interactions energy: -260.096 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.001 local terms energy: -119.403847 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -19.596 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -371.430834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.430834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.430834 (E_RNA) where: Base-Base interactions energy: -245.424 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.041 local terms energy: -125.965849 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -363.936566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.936566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.936566 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -111.620 Base-Backbone interact. energy: -0.273 local terms energy: -112.833004 where: bonds (distance) C4'-P energy: -21.840 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.113 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -303.126528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.126528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.126528 (E_RNA) where: Base-Base interactions energy: -192.664 where: short stacking energy: -89.934 Base-Backbone interact. energy: -0.034 local terms energy: -110.428869 where: bonds (distance) C4'-P energy: -24.192 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -25.325 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -25.198 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: 7, replica: 5 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -284.960779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.960779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.960779 (E_RNA) where: Base-Base interactions energy: -188.462 where: short stacking energy: -80.680 Base-Backbone interact. energy: -2.806 local terms energy: -93.692930 where: bonds (distance) C4'-P energy: -17.689 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -19.377 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -22.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -118.413341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.413341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.413341 (E_RNA) where: Base-Base interactions energy: -50.448 where: short stacking energy: -43.776 Base-Backbone interact. energy: -0.255 local terms energy: -67.710117 where: bonds (distance) C4'-P energy: -18.761 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -16.827 flat angles P-C4'-P energy: -4.948 tors. eta vs tors. theta energy: -1.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -118.926173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.926173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.926173 (E_RNA) where: Base-Base interactions energy: -48.342 where: short stacking energy: -46.779 Base-Backbone interact. energy: -0.560 local terms energy: -70.024617 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -22.225 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -1.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -108.449952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.449952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.449952 (E_RNA) where: Base-Base interactions energy: -38.214 where: short stacking energy: -37.994 Base-Backbone interact. energy: -0.037 local terms energy: -70.199053 where: bonds (distance) C4'-P energy: -13.619 bonds (distance) P-C4' energy: -25.050 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -11.333 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: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -398.412552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.412552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.412552 (E_RNA) where: Base-Base interactions energy: -269.447 where: short stacking energy: -119.143 Base-Backbone interact. energy: -1.055 local terms energy: -127.910679 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -38.534 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: 356 Temperature: 0.950000 Total energy: -373.472336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.472336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.472336 (E_RNA) where: Base-Base interactions energy: -256.292 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.013 local terms energy: -117.167637 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -388.511310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.511310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.511310 (E_RNA) where: Base-Base interactions energy: -262.772 where: short stacking energy: -113.120 Base-Backbone interact. energy: -0.004 local terms energy: -125.735149 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -31.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -377.533201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.533201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.533201 (E_RNA) where: Base-Base interactions energy: -248.750 where: short stacking energy: -116.628 Base-Backbone interact. energy: -0.323 local terms energy: -128.460924 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -370.132915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.132915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.132915 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -112.435 Base-Backbone interact. energy: -0.054 local terms energy: -119.812925 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -21.624 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -310.785043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.785043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.785043 (E_RNA) where: Base-Base interactions energy: -207.809 where: short stacking energy: -94.185 Base-Backbone interact. energy: -0.004 local terms energy: -102.972158 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -13.771 tors. eta vs tors. theta energy: -25.128 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: 5 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -284.903698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.903698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.903698 (E_RNA) where: Base-Base interactions energy: -187.817 where: short stacking energy: -76.128 Base-Backbone interact. energy: -0.874 local terms energy: -96.212326 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -19.839 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -21.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -121.584862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.584862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.584862 (E_RNA) where: Base-Base interactions energy: -47.686 where: short stacking energy: -47.686 Base-Backbone interact. energy: -0.089 local terms energy: -73.809565 where: bonds (distance) C4'-P energy: -9.836 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -16.817 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: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -112.182991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.182991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.182991 (E_RNA) where: Base-Base interactions energy: -32.787 where: short stacking energy: -32.625 Base-Backbone interact. energy: -0.101 local terms energy: -79.294829 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -14.244 flat angles P-C4'-P energy: -8.828 tors. eta vs tors. theta energy: -7.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -112.966327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.966327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.966327 (E_RNA) where: Base-Base interactions energy: -34.962 where: short stacking energy: -34.219 Base-Backbone interact. energy: -1.186 local terms energy: -76.818765 where: bonds (distance) C4'-P energy: -19.307 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -17.733 flat angles P-C4'-P energy: -16.349 tors. eta vs tors. theta energy: -7.959 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: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.989551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.989551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.989551 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -122.976 Base-Backbone interact. energy: 1.024 local terms energy: -125.708669 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.349 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -38.006 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: 10 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -388.412709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.412709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.412709 (E_RNA) where: Base-Base interactions energy: -270.867 where: short stacking energy: -126.421 Base-Backbone interact. energy: 3.785 local terms energy: -121.331179 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -23.377 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -38.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -379.623852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.623852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623852 (E_RNA) where: Base-Base interactions energy: -255.985 where: short stacking energy: -113.455 Base-Backbone interact. energy: -0.113 local terms energy: -123.525549 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -34.634 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: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -375.862163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.862163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.862163 (E_RNA) where: Base-Base interactions energy: -269.299 where: short stacking energy: -113.183 Base-Backbone interact. energy: -0.124 local terms energy: -106.439159 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -355.432566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.432566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.432566 (E_RNA) where: Base-Base interactions energy: -235.373 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.013 local terms energy: -120.046394 where: bonds (distance) C4'-P energy: -22.099 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -17.081 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: 6, replica: 5 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -294.308447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.308447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.308447 (E_RNA) where: Base-Base interactions energy: -197.736 where: short stacking energy: -86.951 Base-Backbone interact. energy: -0.446 local terms energy: -96.126428 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -17.404 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -12.024 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: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -317.672095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.672095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.672095 (E_RNA) where: Base-Base interactions energy: -219.534 where: short stacking energy: -92.057 Base-Backbone interact. energy: -0.282 local terms energy: -97.856166 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -22.972 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: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -128.571493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.571493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.571493 (E_RNA) where: Base-Base interactions energy: -49.899 where: short stacking energy: -43.399 Base-Backbone interact. energy: 0.592 local terms energy: -79.264073 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -13.429 tors. eta vs tors. theta energy: -6.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -115.269126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.269126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.269126 (E_RNA) where: Base-Base interactions energy: -55.019 where: short stacking energy: -31.323 Base-Backbone interact. energy: -0.510 local terms energy: -59.739830 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -13.176 flat angles C4'-P-C4' energy: -14.688 flat angles P-C4'-P energy: -11.628 tors. eta vs tors. theta energy: 2.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -106.180792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.180792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.180792 (E_RNA) where: Base-Base interactions energy: -26.150 where: short stacking energy: -25.664 Base-Backbone interact. energy: -0.533 local terms energy: -79.497199 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -19.330 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -3.410 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: 10 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -391.611572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.611572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.611572 (E_RNA) where: Base-Base interactions energy: -266.485 where: short stacking energy: -129.591 Base-Backbone interact. energy: -0.012 local terms energy: -125.114534 where: bonds (distance) C4'-P energy: -20.085 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -19.150 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -375.232383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.232383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.232383 (E_RNA) where: Base-Base interactions energy: -255.110 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.013 local terms energy: -120.108858 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -24.831 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -33.620 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -373.082435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.082435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.082435 (E_RNA) where: Base-Base interactions energy: -251.792 where: short stacking energy: -115.214 Base-Backbone interact. energy: -1.081 local terms energy: -120.209805 where: bonds (distance) C4'-P energy: -22.697 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -365.453465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.453465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.453465 (E_RNA) where: Base-Base interactions energy: -250.719 where: short stacking energy: -110.800 Base-Backbone interact. energy: -0.122 local terms energy: -114.611794 where: bonds (distance) C4'-P energy: -14.248 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -362.456381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.456381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.456381 (E_RNA) where: Base-Base interactions energy: -257.422 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.005 local terms energy: -105.029372 where: bonds (distance) C4'-P energy: -16.984 bonds (distance) P-C4' energy: -15.995 flat angles C4'-P-C4' energy: -19.940 flat angles P-C4'-P energy: -15.268 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: 358 Temperature: 1.150000 Total energy: -284.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.544310 (E_RNA) where: Base-Base interactions energy: -185.067 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.777 local terms energy: -98.699640 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -17.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -300.422812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.422812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.422812 (E_RNA) where: Base-Base interactions energy: -210.543 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.110 local terms energy: -89.769917 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -20.715 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -10.063 tors. eta vs tors. theta energy: -17.357 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: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -123.385103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.385103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.385103 (E_RNA) where: Base-Base interactions energy: -50.729 where: short stacking energy: -50.729 Base-Backbone interact. energy: -0.033 local terms energy: -72.623462 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -19.542 flat angles C4'-P-C4' energy: -20.666 flat angles P-C4'-P energy: -13.117 tors. eta vs tors. theta energy: -1.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -114.012762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.012762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.012762 (E_RNA) where: Base-Base interactions energy: -45.485 where: short stacking energy: -45.316 Base-Backbone interact. energy: -0.435 local terms energy: -68.092801 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -13.460 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -111.078012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.078012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.078012 (E_RNA) where: Base-Base interactions energy: -35.379 where: short stacking energy: -25.810 Base-Backbone interact. energy: -0.203 local terms energy: -75.495767 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -18.747 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -15.102 tors. eta vs tors. theta energy: 0.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -388.444545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.444545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.444545 (E_RNA) where: Base-Base interactions energy: -266.423 where: short stacking energy: -116.941 Base-Backbone interact. energy: -0.534 local terms energy: -121.487376 where: bonds (distance) C4'-P energy: -21.472 bonds (distance) P-C4' energy: -23.034 flat angles C4'-P-C4' energy: -21.764 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -32.596 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: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -387.168701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.168701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.168701 (E_RNA) where: Base-Base interactions energy: -257.909 where: short stacking energy: -109.425 Base-Backbone interact. energy: -0.010 local terms energy: -129.250154 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -21.767 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -34.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -386.197473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197473 (E_RNA) where: Base-Base interactions energy: -270.112 where: short stacking energy: -117.976 Base-Backbone interact. energy: -0.004 local terms energy: -116.081715 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -17.578 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -31.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -372.951183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.951183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.951183 (E_RNA) where: Base-Base interactions energy: -254.176 where: short stacking energy: -110.431 Base-Backbone interact. energy: -0.596 local terms energy: -118.178880 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -35.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -370.812454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.812454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.812454 (E_RNA) where: Base-Base interactions energy: -249.402 where: short stacking energy: -103.396 Base-Backbone interact. energy: -0.015 local terms energy: -121.395745 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -20.879 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -34.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -300.351471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.351471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.351471 (E_RNA) where: Base-Base interactions energy: -205.660 where: short stacking energy: -84.139 Base-Backbone interact. energy: 0.029 local terms energy: -94.720785 where: bonds (distance) C4'-P energy: -21.528 bonds (distance) P-C4' energy: -16.364 flat angles C4'-P-C4' energy: -15.731 flat angles P-C4'-P energy: -14.604 tors. eta vs tors. theta energy: -26.494 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: 359 Temperature: 1.200000 Total energy: -276.224874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.224874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.224874 (E_RNA) where: Base-Base interactions energy: -183.012 where: short stacking energy: -64.652 Base-Backbone interact. energy: -0.113 local terms energy: -93.100228 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -17.998 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -6.983 tors. eta vs tors. theta energy: -24.790 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: 2 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -139.540750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.540750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.540750 (E_RNA) where: Base-Base interactions energy: -60.398 where: short stacking energy: -41.430 Base-Backbone interact. energy: 2.285 local terms energy: -81.427305 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -21.798 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -10.331 tors. eta vs tors. theta energy: -5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -110.799944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.799944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.799944 (E_RNA) where: Base-Base interactions energy: -41.008 where: short stacking energy: -28.685 Base-Backbone interact. energy: -0.274 local terms energy: -69.518209 where: bonds (distance) C4'-P energy: -23.409 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -18.844 flat angles P-C4'-P energy: -7.276 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: 10, replica: 6 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -105.923293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.923293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.923293 (E_RNA) where: Base-Base interactions energy: -38.628 where: short stacking energy: -34.066 Base-Backbone interact. energy: -0.107 local terms energy: -67.188332 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -17.904 flat angles C4'-P-C4' energy: -14.949 flat angles P-C4'-P energy: -11.028 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: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -391.785054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.785054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.785054 (E_RNA) where: Base-Base interactions energy: -259.802 where: short stacking energy: -117.332 Base-Backbone interact. energy: -0.789 local terms energy: -131.194264 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.953 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: 2, replica: 10 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -380.317047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.317047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.317047 (E_RNA) where: Base-Base interactions energy: -261.717 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.047 local terms energy: -118.553220 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -20.945 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -18.246 tors. eta vs tors. theta energy: -32.363 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: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -378.197016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.197016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.197016 (E_RNA) where: Base-Base interactions energy: -261.163 where: short stacking energy: -119.771 Base-Backbone interact. energy: 1.042 local terms energy: -118.075877 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -13.298 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -374.064544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.064544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.064544 (E_RNA) where: Base-Base interactions energy: -258.681 where: short stacking energy: -117.727 Base-Backbone interact. energy: -0.848 local terms energy: -114.534669 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -25.989 flat angles P-C4'-P energy: -11.349 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: 5, replica: 1 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -366.159972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.159972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.159972 (E_RNA) where: Base-Base interactions energy: -244.041 where: short stacking energy: -112.503 Base-Backbone interact. energy: -0.005 local terms energy: -122.113714 where: bonds (distance) C4'-P energy: -27.285 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -23.532 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -32.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -305.252951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.252951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.252951 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -83.134 Base-Backbone interact. energy: -0.395 local terms energy: -103.845985 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -20.274 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: 5 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -306.240681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.240681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.240681 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -82.833 Base-Backbone interact. energy: -1.213 local terms energy: -98.458170 where: bonds (distance) C4'-P energy: -18.722 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -20.464 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -24.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -128.365020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.365020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.365020 (E_RNA) where: Base-Base interactions energy: -49.407 where: short stacking energy: -47.570 Base-Backbone interact. energy: -0.722 local terms energy: -78.235436 where: bonds (distance) C4'-P energy: -27.239 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -4.861 tors. eta vs tors. theta energy: -0.221 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: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -111.919047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.919047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.919047 (E_RNA) where: Base-Base interactions energy: -37.026 where: short stacking energy: -32.080 Base-Backbone interact. energy: -0.156 local terms energy: -74.737427 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -18.712 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -107.957754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.957754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.957754 (E_RNA) where: Base-Base interactions energy: -43.391 where: short stacking energy: -36.789 Base-Backbone interact. energy: 2.059 local terms energy: -66.624838 where: bonds (distance) C4'-P energy: -20.676 bonds (distance) P-C4' energy: -17.437 flat angles C4'-P-C4' energy: -18.335 flat angles P-C4'-P energy: -11.475 tors. eta vs tors. theta energy: 1.298 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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -382.703710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.703710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.703710 (E_RNA) where: Base-Base interactions energy: -259.534 where: short stacking energy: -119.663 Base-Backbone interact. energy: -1.600 local terms energy: -121.570276 where: bonds (distance) C4'-P energy: -20.872 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -19.936 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: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -382.532915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.532915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.532915 (E_RNA) where: Base-Base interactions energy: -271.066 where: short stacking energy: -122.075 Base-Backbone interact. energy: 0.395 local terms energy: -111.861466 where: bonds (distance) C4'-P energy: -19.168 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -35.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -391.597510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.597510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.597510 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -113.866 Base-Backbone interact. energy: -0.008 local terms energy: -126.606906 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -21.621 flat angles C4'-P-C4' energy: -25.698 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.932 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: 4, replica: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -374.845985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.845985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.845985 (E_RNA) where: Base-Base interactions energy: -258.313 where: short stacking energy: -114.632 Base-Backbone interact. energy: -0.847 local terms energy: -115.686718 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -17.945 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: 5, replica: 1 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -372.536641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536641 (E_RNA) where: Base-Base interactions energy: -251.823 where: short stacking energy: -93.549 Base-Backbone interact. energy: -0.016 local terms energy: -120.697606 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -19.603 flat angles C4'-P-C4' energy: -25.229 flat angles P-C4'-P energy: -19.563 tors. eta vs tors. theta energy: -31.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -305.246635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.246635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.246635 (E_RNA) where: Base-Base interactions energy: -199.894 where: short stacking energy: -87.484 Base-Backbone interact. energy: -1.497 local terms energy: -103.855613 where: bonds (distance) C4'-P energy: -20.998 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -21.637 flat angles P-C4'-P energy: -11.537 tors. eta vs tors. theta energy: -28.793 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: 3 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -314.234585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.234585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.234585 (E_RNA) where: Base-Base interactions energy: -214.042 where: short stacking energy: -85.383 Base-Backbone interact. energy: -0.082 local terms energy: -100.110526 where: bonds (distance) C4'-P energy: -22.613 bonds (distance) P-C4' energy: -17.776 flat angles C4'-P-C4' energy: -20.396 flat angles P-C4'-P energy: -17.246 tors. eta vs tors. theta energy: -22.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -121.169842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.169842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.169842 (E_RNA) where: Base-Base interactions energy: -51.050 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.610 local terms energy: -69.509702 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -15.840 flat angles P-C4'-P energy: -6.328 tors. eta vs tors. theta energy: -1.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -116.266355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.266355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.266355 (E_RNA) where: Base-Base interactions energy: -48.216 where: short stacking energy: -34.794 Base-Backbone interact. energy: -0.041 local terms energy: -68.009018 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -13.619 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -104.524075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.524075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.524075 (E_RNA) where: Base-Base interactions energy: -40.591 where: short stacking energy: -27.335 Base-Backbone interact. energy: 0.096 local terms energy: -64.029229 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -19.466 flat angles P-C4'-P energy: -2.885 tors. eta vs tors. theta energy: -0.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -385.763152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763152 (E_RNA) where: Base-Base interactions energy: -264.578 where: short stacking energy: -115.059 Base-Backbone interact. energy: -1.765 local terms energy: -119.420315 where: bonds (distance) C4'-P energy: -23.101 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -34.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -388.675367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.675367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.675367 (E_RNA) where: Base-Base interactions energy: -262.520 where: short stacking energy: -117.420 Base-Backbone interact. energy: -0.220 local terms energy: -125.934926 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -34.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -380.572877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.572877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.572877 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -112.718 Base-Backbone interact. energy: -0.414 local terms energy: -118.172280 where: bonds (distance) C4'-P energy: -13.450 bonds (distance) P-C4' energy: -25.948 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -363.403696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.403696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403696 (E_RNA) where: Base-Base interactions energy: -241.660 where: short stacking energy: -99.936 Base-Backbone interact. energy: -0.126 local terms energy: -121.617669 where: bonds (distance) C4'-P energy: -23.218 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -368.742086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.742086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.742086 (E_RNA) where: Base-Base interactions energy: -249.572 where: short stacking energy: -109.311 Base-Backbone interact. energy: -0.333 local terms energy: -118.837768 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -30.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -280.154688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.154688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.154688 (E_RNA) where: Base-Base interactions energy: -180.399 where: short stacking energy: -78.370 Base-Backbone interact. energy: -0.699 local terms energy: -99.055939 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -13.101 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -20.718 tors. eta vs tors. theta energy: -22.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -315.850566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.850566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.850566 (E_RNA) where: Base-Base interactions energy: -226.005 where: short stacking energy: -99.375 Base-Backbone interact. energy: 0.301 local terms energy: -90.146773 where: bonds (distance) C4'-P energy: -19.221 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -13.908 flat angles P-C4'-P energy: -11.870 tors. eta vs tors. theta energy: -21.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -126.218519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.218519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.218519 (E_RNA) where: Base-Base interactions energy: -45.346 where: short stacking energy: -42.121 Base-Backbone interact. energy: 0.432 local terms energy: -81.305287 where: bonds (distance) C4'-P energy: -20.533 bonds (distance) P-C4' energy: -19.139 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -5.056 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: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -114.020829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.020829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.020829 (E_RNA) where: Base-Base interactions energy: -48.097 where: short stacking energy: -34.389 Base-Backbone interact. energy: -0.053 local terms energy: -65.870411 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -10.399 tors. eta vs tors. theta energy: 0.509 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: 2 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -108.651564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.651564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.651564 (E_RNA) where: Base-Base interactions energy: -39.286 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.220 local terms energy: -69.145399 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -5.062 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: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -392.902600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.902600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.902600 (E_RNA) where: Base-Base interactions energy: -266.741 where: short stacking energy: -121.126 Base-Backbone interact. energy: -2.553 local terms energy: -123.608914 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -37.224 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: 2, replica: 4 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -378.012493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.012493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.012493 (E_RNA) where: Base-Base interactions energy: -263.392 where: short stacking energy: -122.410 Base-Backbone interact. energy: -0.001 local terms energy: -114.619202 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -19.540 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.936 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: 10 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -375.975407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975407 (E_RNA) where: Base-Base interactions energy: -247.696 where: short stacking energy: -109.188 Base-Backbone interact. energy: -2.237 local terms energy: -126.042445 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -20.088 flat angles P-C4'-P energy: -20.093 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -376.387286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.387286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.387286 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -106.301 Base-Backbone interact. energy: -0.910 local terms energy: -123.644214 where: bonds (distance) C4'-P energy: -19.620 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -33.522 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: 1 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -365.036694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.036694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.036694 (E_RNA) where: Base-Base interactions energy: -255.493 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.611 local terms energy: -108.932969 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -22.551 flat angles P-C4'-P energy: -13.963 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -314.244079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.244079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.244079 (E_RNA) where: Base-Base interactions energy: -219.048 where: short stacking energy: -80.531 Base-Backbone interact. energy: -0.397 local terms energy: -94.799033 where: bonds (distance) C4'-P energy: -17.257 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -12.019 tors. eta vs tors. theta energy: -21.124 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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -282.988965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.988965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.988965 (E_RNA) where: Base-Base interactions energy: -192.829 where: short stacking energy: -81.146 Base-Backbone interact. energy: -0.831 local terms energy: -89.328736 where: bonds (distance) C4'-P energy: -12.749 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -23.323 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: 8 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -125.955649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.955649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.955649 (E_RNA) where: Base-Base interactions energy: -49.918 where: short stacking energy: -35.864 Base-Backbone interact. energy: -0.369 local terms energy: -75.669019 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -10.038 tors. eta vs tors. theta energy: -2.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -112.646573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.646573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.646573 (E_RNA) where: Base-Base interactions energy: -48.692 where: short stacking energy: -30.807 Base-Backbone interact. energy: -2.258 local terms energy: -61.696584 where: bonds (distance) C4'-P energy: -10.054 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -16.781 flat angles P-C4'-P energy: -8.901 tors. eta vs tors. theta energy: -3.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -112.767999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.767999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.767999 (E_RNA) where: Base-Base interactions energy: -58.542 where: short stacking energy: -39.571 Base-Backbone interact. energy: -0.545 local terms energy: -53.681108 where: bonds (distance) C4'-P energy: -13.166 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -16.836 flat angles P-C4'-P energy: -7.885 tors. eta vs tors. theta energy: 6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -403.173506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.173506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.173506 (E_RNA) where: Base-Base interactions energy: -278.681 where: short stacking energy: -125.569 Base-Backbone interact. energy: 0.484 local terms energy: -124.975963 where: bonds (distance) C4'-P energy: -22.477 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -384.443306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.443306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.443306 (E_RNA) where: Base-Base interactions energy: -257.941 where: short stacking energy: -115.203 Base-Backbone interact. energy: -0.003 local terms energy: -126.498945 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -379.478050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.478050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.478050 (E_RNA) where: Base-Base interactions energy: -253.428 where: short stacking energy: -113.768 Base-Backbone interact. energy: -0.040 local terms energy: -126.009936 where: bonds (distance) C4'-P energy: -23.393 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -34.342 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: 10 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -373.682324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.682324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.682324 (E_RNA) where: Base-Base interactions energy: -257.659 where: short stacking energy: -107.913 Base-Backbone interact. energy: -1.020 local terms energy: -115.003105 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -31.185 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: 1 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -356.343080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343080 (E_RNA) where: Base-Base interactions energy: -247.692 where: short stacking energy: -96.854 Base-Backbone interact. energy: -0.578 local terms energy: -108.073734 where: bonds (distance) C4'-P energy: -19.750 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -20.127 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -30.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -330.025275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.025275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.025275 (E_RNA) where: Base-Base interactions energy: -227.518 where: short stacking energy: -85.957 Base-Backbone interact. energy: 0.366 local terms energy: -102.872985 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -24.120 flat angles P-C4'-P energy: -13.040 tors. eta vs tors. theta energy: -22.741 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: 364 Temperature: 1.200000 Total energy: -274.780689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.780689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.780689 (E_RNA) where: Base-Base interactions energy: -175.730 where: short stacking energy: -82.008 Base-Backbone interact. energy: 0.019 local terms energy: -99.070408 where: bonds (distance) C4'-P energy: -14.634 bonds (distance) P-C4' energy: -21.399 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -128.675077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.675077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.675077 (E_RNA) where: Base-Base interactions energy: -46.710 where: short stacking energy: -37.273 Base-Backbone interact. energy: 0.302 local terms energy: -82.267064 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -3.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -115.210603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.210603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.210603 (E_RNA) where: Base-Base interactions energy: -48.336 where: short stacking energy: -42.400 Base-Backbone interact. energy: 1.171 local terms energy: -68.045383 where: bonds (distance) C4'-P energy: -15.298 bonds (distance) P-C4' energy: -18.713 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -11.256 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: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -106.886639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.886639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.886639 (E_RNA) where: Base-Base interactions energy: -42.912 where: short stacking energy: -28.056 Base-Backbone interact. energy: -0.878 local terms energy: -63.095797 where: bonds (distance) C4'-P energy: -22.843 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -16.542 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: 4.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -397.470031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.470031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.470031 (E_RNA) where: Base-Base interactions energy: -278.090 where: short stacking energy: -121.770 Base-Backbone interact. energy: -0.007 local terms energy: -119.373842 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -23.382 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -379.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.171054 (E_RNA) where: Base-Base interactions energy: -258.899 where: short stacking energy: -118.676 Base-Backbone interact. energy: -0.027 local terms energy: -120.244676 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -16.598 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: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -379.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.565144 (E_RNA) where: Base-Base interactions energy: -257.734 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.160 local terms energy: -121.671269 where: bonds (distance) C4'-P energy: -20.602 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -367.062805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.062805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.062805 (E_RNA) where: Base-Base interactions energy: -249.246 where: short stacking energy: -109.455 Base-Backbone interact. energy: -0.099 local terms energy: -117.717069 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -21.474 flat angles P-C4'-P energy: -17.412 tors. eta vs tors. theta energy: -34.072 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: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -352.339539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.339539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.339539 (E_RNA) where: Base-Base interactions energy: -240.874 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.521 local terms energy: -110.944059 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -22.140 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -318.475079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.475079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.475079 (E_RNA) where: Base-Base interactions energy: -225.440 where: short stacking energy: -88.270 Base-Backbone interact. energy: -0.602 local terms energy: -92.433088 where: bonds (distance) C4'-P energy: -8.526 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -18.069 tors. eta vs tors. theta energy: -27.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -253.332659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.332659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.332659 (E_RNA) where: Base-Base interactions energy: -173.156 where: short stacking energy: -77.972 Base-Backbone interact. energy: 0.534 local terms energy: -80.710721 where: bonds (distance) C4'-P energy: -19.693 bonds (distance) P-C4' energy: -17.368 flat angles C4'-P-C4' energy: -10.409 flat angles P-C4'-P energy: -11.613 tors. eta vs tors. theta energy: -21.628 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: 6 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -122.035540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.035540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.035540 (E_RNA) where: Base-Base interactions energy: -47.967 where: short stacking energy: -47.095 Base-Backbone interact. energy: -0.138 local terms energy: -73.931262 where: bonds (distance) C4'-P energy: -16.036 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -16.590 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -7.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -112.847684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.847684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.847684 (E_RNA) where: Base-Base interactions energy: -37.924 where: short stacking energy: -37.300 Base-Backbone interact. energy: -0.317 local terms energy: -74.607025 where: bonds (distance) C4'-P energy: -20.016 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -1.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -103.269712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.269712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.269712 (E_RNA) where: Base-Base interactions energy: -52.764 where: short stacking energy: -32.152 Base-Backbone interact. energy: -0.490 local terms energy: -50.015616 where: bonds (distance) C4'-P energy: -15.941 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -6.366 tors. eta vs tors. theta energy: 2.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -391.976172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.976172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.976172 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -123.169 Base-Backbone interact. energy: -0.431 local terms energy: -125.837962 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -26.106 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -377.287077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.287077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.287077 (E_RNA) where: Base-Base interactions energy: -258.524 where: short stacking energy: -115.177 Base-Backbone interact. energy: -0.666 local terms energy: -118.096450 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -22.582 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -34.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.967792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.967792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.967792 (E_RNA) where: Base-Base interactions energy: -256.480 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.270 local terms energy: -119.218212 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -25.049 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -34.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -371.505435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.505435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.505435 (E_RNA) where: Base-Base interactions energy: -252.031 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.090 local terms energy: -119.384254 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -21.545 flat angles P-C4'-P energy: -16.963 tors. eta vs tors. theta energy: -34.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -369.527165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.527165 (E_RNA) where: Base-Base interactions energy: -262.434 where: short stacking energy: -116.909 Base-Backbone interact. energy: -0.033 local terms energy: -107.060621 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -13.060 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -13.272 tors. eta vs tors. theta energy: -34.203 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: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -328.295511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.295511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.295511 (E_RNA) where: Base-Base interactions energy: -226.359 where: short stacking energy: -95.832 Base-Backbone interact. energy: -0.210 local terms energy: -101.725844 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -19.124 flat angles P-C4'-P energy: -16.001 tors. eta vs tors. theta energy: -26.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -241.863235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.863235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.863235 (E_RNA) where: Base-Base interactions energy: -156.982 where: short stacking energy: -62.020 Base-Backbone interact. energy: -1.229 local terms energy: -83.652307 where: bonds (distance) C4'-P energy: -16.885 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -19.624 flat angles P-C4'-P energy: -15.925 tors. eta vs tors. theta energy: -10.392 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: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -124.302617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.302617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.302617 (E_RNA) where: Base-Base interactions energy: -50.102 where: short stacking energy: -40.785 Base-Backbone interact. energy: 0.823 local terms energy: -75.023547 where: bonds (distance) C4'-P energy: -19.986 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -11.490 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -8.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -113.040900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.040900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.040900 (E_RNA) where: Base-Base interactions energy: -39.730 where: short stacking energy: -28.695 Base-Backbone interact. energy: -0.420 local terms energy: -72.890955 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -7.037 tors. eta vs tors. theta energy: -4.273 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: 8 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -106.607270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.607270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.607270 (E_RNA) where: Base-Base interactions energy: -32.356 where: short stacking energy: -25.236 Base-Backbone interact. energy: -1.058 local terms energy: -73.194230 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.714 flat angles P-C4'-P energy: -13.603 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: 1, replica: 7 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -391.220943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.220943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.220943 (E_RNA) where: Base-Base interactions energy: -260.297 where: short stacking energy: -116.285 Base-Backbone interact. energy: -0.140 local terms energy: -130.784242 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -32.967 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: 10 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -386.844894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.844894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.844894 (E_RNA) where: Base-Base interactions energy: -263.813 where: short stacking energy: -113.618 Base-Backbone interact. energy: -0.183 local terms energy: -122.849467 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -33.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -377.878389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.878389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.878389 (E_RNA) where: Base-Base interactions energy: -260.665 where: short stacking energy: -115.119 Base-Backbone interact. energy: -2.148 local terms energy: -115.065484 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -22.094 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -30.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -368.597884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.597884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.597884 (E_RNA) where: Base-Base interactions energy: -254.269 where: short stacking energy: -113.133 Base-Backbone interact. energy: -0.014 local terms energy: -114.314946 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -18.699 flat angles C4'-P-C4' energy: -21.966 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -372.049096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.049096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.049096 (E_RNA) where: Base-Base interactions energy: -247.319 where: short stacking energy: -106.889 Base-Backbone interact. energy: -0.001 local terms energy: -124.728508 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -37.249 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: 367 Temperature: 1.150000 Total energy: -251.971151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.971151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.971151 (E_RNA) where: Base-Base interactions energy: -159.772 where: short stacking energy: -74.759 Base-Backbone interact. energy: -0.479 local terms energy: -91.719528 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -17.342 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -20.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -289.103671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.103671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.103671 (E_RNA) where: Base-Base interactions energy: -198.793 where: short stacking energy: -78.504 Base-Backbone interact. energy: -0.609 local terms energy: -89.701993 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -16.278 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -21.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -111.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.486314 (E_RNA) where: Base-Base interactions energy: -42.617 where: short stacking energy: -27.308 Base-Backbone interact. energy: 2.107 local terms energy: -70.976615 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -17.952 flat angles C4'-P-C4' energy: -15.101 flat angles P-C4'-P energy: -12.752 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: 9, replica: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -112.909366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.909366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.909366 (E_RNA) where: Base-Base interactions energy: -37.848 where: short stacking energy: -28.241 Base-Backbone interact. energy: -0.634 local terms energy: -74.427709 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -12.546 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: 8 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -132.885892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.885892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.885892 (E_RNA) where: Base-Base interactions energy: -66.838 where: short stacking energy: -40.720 Base-Backbone interact. energy: -0.385 local terms energy: -65.663408 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -13.078 flat angles C4'-P-C4' energy: -18.846 flat angles P-C4'-P energy: -7.934 tors. eta vs tors. theta energy: -3.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -392.738012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.738012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.738012 (E_RNA) where: Base-Base interactions energy: -260.291 where: short stacking energy: -119.301 Base-Backbone interact. energy: -0.370 local terms energy: -132.076551 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -385.721733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.721733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.721733 (E_RNA) where: Base-Base interactions energy: -265.557 where: short stacking energy: -112.324 Base-Backbone interact. energy: 0.795 local terms energy: -120.959696 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -16.774 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -381.253161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.253161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.253161 (E_RNA) where: Base-Base interactions energy: -265.222 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.141 local terms energy: -115.889720 where: bonds (distance) C4'-P energy: -15.524 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -20.360 tors. eta vs tors. theta energy: -32.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -369.768529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.768529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.768529 (E_RNA) where: Base-Base interactions energy: -240.528 where: short stacking energy: -103.639 Base-Backbone interact. energy: -0.414 local terms energy: -128.826922 where: bonds (distance) C4'-P energy: -23.253 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -370.272678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272678 (E_RNA) where: Base-Base interactions energy: -258.288 where: short stacking energy: -118.957 Base-Backbone interact. energy: -0.016 local terms energy: -111.967829 where: bonds (distance) C4'-P energy: -14.574 bonds (distance) P-C4' energy: -18.351 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -15.124 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -264.734000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.734000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.734000 (E_RNA) where: Base-Base interactions energy: -171.299 where: short stacking energy: -72.874 Base-Backbone interact. energy: -0.392 local terms energy: -93.042719 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -12.553 tors. eta vs tors. theta energy: -15.860 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: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -245.733120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.733120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.733120 (E_RNA) where: Base-Base interactions energy: -154.627 where: short stacking energy: -72.079 Base-Backbone interact. energy: -1.313 local terms energy: -89.792678 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -20.127 flat angles C4'-P-C4' energy: -18.261 flat angles P-C4'-P energy: -6.355 tors. eta vs tors. theta energy: -21.980 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: 8, replica: 2 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -121.931064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.931064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.931064 (E_RNA) where: Base-Base interactions energy: -52.612 where: short stacking energy: -40.315 Base-Backbone interact. energy: -0.851 local terms energy: -68.467317 where: bonds (distance) C4'-P energy: -16.025 bonds (distance) P-C4' energy: -18.273 flat angles C4'-P-C4' energy: -18.998 flat angles P-C4'-P energy: -12.873 tors. eta vs tors. theta energy: -2.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -108.969033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.969033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.969033 (E_RNA) where: Base-Base interactions energy: -42.458 where: short stacking energy: -31.589 Base-Backbone interact. energy: 3.407 local terms energy: -69.917705 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -14.746 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: 0.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -111.460959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.460959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.460959 (E_RNA) where: Base-Base interactions energy: -37.291 where: short stacking energy: -36.249 Base-Backbone interact. energy: -1.293 local terms energy: -72.876209 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -17.080 flat angles C4'-P-C4' energy: -21.230 flat angles P-C4'-P energy: -11.366 tors. eta vs tors. theta energy: -0.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -394.120273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.120273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.120273 (E_RNA) where: Base-Base interactions energy: -271.140 where: short stacking energy: -123.000 Base-Backbone interact. energy: -0.660 local terms energy: -122.320210 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -15.840 tors. eta vs tors. theta energy: -35.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -373.275608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.275608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.275608 (E_RNA) where: Base-Base interactions energy: -258.093 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.115 local terms energy: -115.067517 where: bonds (distance) C4'-P energy: -17.077 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -15.856 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: 3, replica: 10 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -365.511261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.511261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.511261 (E_RNA) where: Base-Base interactions energy: -251.966 where: short stacking energy: -112.297 Base-Backbone interact. energy: -0.113 local terms energy: -113.432574 where: bonds (distance) C4'-P energy: -16.422 bonds (distance) P-C4' energy: -20.969 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -377.042575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.042575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.042575 (E_RNA) where: Base-Base interactions energy: -250.923 where: short stacking energy: -109.499 Base-Backbone interact. energy: 0.674 local terms energy: -126.793619 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -24.377 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -38.022 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: 1 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -360.182188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.182188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.182188 (E_RNA) where: Base-Base interactions energy: -252.963 where: short stacking energy: -115.926 Base-Backbone interact. energy: -0.908 local terms energy: -106.311273 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -19.891 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -11.424 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -301.335240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.335240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.335240 (E_RNA) where: Base-Base interactions energy: -207.015 where: short stacking energy: -87.551 Base-Backbone interact. energy: -0.008 local terms energy: -94.312252 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -22.110 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -11.567 tors. eta vs tors. theta energy: -25.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -245.524850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.524850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.524850 (E_RNA) where: Base-Base interactions energy: -157.504 where: short stacking energy: -72.080 Base-Backbone interact. energy: -0.668 local terms energy: -87.352983 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -22.024 flat angles C4'-P-C4' energy: -18.790 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -15.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -139.070413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.070413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.070413 (E_RNA) where: Base-Base interactions energy: -68.777 where: short stacking energy: -46.599 Base-Backbone interact. energy: -0.990 local terms energy: -69.303050 where: bonds (distance) C4'-P energy: -12.140 bonds (distance) P-C4' energy: -18.083 flat angles C4'-P-C4' energy: -18.570 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -11.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -120.098579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.098579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.098579 (E_RNA) where: Base-Base interactions energy: -54.081 where: short stacking energy: -45.640 Base-Backbone interact. energy: -0.625 local terms energy: -65.392474 where: bonds (distance) C4'-P energy: -11.954 bonds (distance) P-C4' energy: -22.278 flat angles C4'-P-C4' energy: -19.360 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -2.642 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: 6 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -112.064522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.064522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.064522 (E_RNA) where: Base-Base interactions energy: -43.205 where: short stacking energy: -28.415 Base-Backbone interact. energy: -0.277 local terms energy: -68.582535 where: bonds (distance) C4'-P energy: -11.268 bonds (distance) P-C4' energy: -23.888 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -12.259 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: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -388.397955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.397955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.397955 (E_RNA) where: Base-Base interactions energy: -266.109 where: short stacking energy: -118.088 Base-Backbone interact. energy: -0.096 local terms energy: -122.192276 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -21.450 flat angles C4'-P-C4' energy: -24.181 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -34.744 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -389.802244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.802244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.802244 (E_RNA) where: Base-Base interactions energy: -262.786 where: short stacking energy: -118.587 Base-Backbone interact. energy: -0.002 local terms energy: -127.014323 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -24.757 flat angles P-C4'-P energy: -18.902 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: 3, replica: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -376.650573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.650573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.650573 (E_RNA) where: Base-Base interactions energy: -255.774 where: short stacking energy: -110.858 Base-Backbone interact. energy: 0.910 local terms energy: -121.786085 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -30.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -371.369630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.369630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.369630 (E_RNA) where: Base-Base interactions energy: -250.643 where: short stacking energy: -114.126 Base-Backbone interact. energy: -0.110 local terms energy: -120.616228 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -16.502 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -37.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -359.641451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.641451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.641451 (E_RNA) where: Base-Base interactions energy: -256.115 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.017 local terms energy: -103.509848 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -18.667 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -30.604 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: 370 Temperature: 1.150000 Total energy: -318.072536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.072536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.072536 (E_RNA) where: Base-Base interactions energy: -230.815 where: short stacking energy: -88.665 Base-Backbone interact. energy: -0.015 local terms energy: -87.242800 where: bonds (distance) C4'-P energy: -14.737 bonds (distance) P-C4' energy: -14.846 flat angles C4'-P-C4' energy: -17.313 flat angles P-C4'-P energy: -11.509 tors. eta vs tors. theta energy: -28.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -249.036390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.036390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.036390 (E_RNA) where: Base-Base interactions energy: -164.694 where: short stacking energy: -72.012 Base-Backbone interact. energy: -0.538 local terms energy: -83.804573 where: bonds (distance) C4'-P energy: -16.326 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -10.152 tors. eta vs tors. theta energy: -15.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -130.575158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.575158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.575158 (E_RNA) where: Base-Base interactions energy: -55.554 where: short stacking energy: -37.310 Base-Backbone interact. energy: -0.364 local terms energy: -74.656657 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -22.341 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -9.548 tors. eta vs tors. theta energy: -6.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -117.329077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.329077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.329077 (E_RNA) where: Base-Base interactions energy: -52.993 where: short stacking energy: -52.993 Base-Backbone interact. energy: 3.536 local terms energy: -67.871804 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -13.009 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -8.837 tors. eta vs tors. theta energy: -0.129 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: 370 Temperature: 1.350000 Total energy: -109.709823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.709823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.709823 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -30.142 Base-Backbone interact. energy: -0.418 local terms energy: -66.715991 where: bonds (distance) C4'-P energy: -19.520 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -17.388 flat angles P-C4'-P energy: -3.991 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: 1, replica: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -386.352569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.352569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.352569 (E_RNA) where: Base-Base interactions energy: -261.346 where: short stacking energy: -116.794 Base-Backbone interact. energy: 0.145 local terms energy: -125.152306 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -34.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -382.192690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.192690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.192690 (E_RNA) where: Base-Base interactions energy: -248.438 where: short stacking energy: -116.082 Base-Backbone interact. energy: -1.430 local terms energy: -132.324806 where: bonds (distance) C4'-P energy: -27.277 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -378.136313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.136313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.136313 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -120.482 Base-Backbone interact. energy: -0.296 local terms energy: -126.082603 where: bonds (distance) C4'-P energy: -25.931 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -15.179 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: 4, replica: 1 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -369.582402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.582402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.582402 (E_RNA) where: Base-Base interactions energy: -243.411 where: short stacking energy: -94.509 Base-Backbone interact. energy: -0.290 local terms energy: -125.882006 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -35.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -355.791369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.791369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.791369 (E_RNA) where: Base-Base interactions energy: -235.038 where: short stacking energy: -103.876 Base-Backbone interact. energy: 0.093 local terms energy: -120.845873 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -18.441 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: 371 Temperature: 1.150000 Total energy: -316.732973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.732973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.732973 (E_RNA) where: Base-Base interactions energy: -204.156 where: short stacking energy: -85.635 Base-Backbone interact. energy: -1.974 local terms energy: -110.602692 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -24.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -238.670027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.670027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.670027 (E_RNA) where: Base-Base interactions energy: -149.532 where: short stacking energy: -64.188 Base-Backbone interact. energy: -0.102 local terms energy: -89.035624 where: bonds (distance) C4'-P energy: -17.754 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -15.737 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: 2 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -118.057355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.057355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.057355 (E_RNA) where: Base-Base interactions energy: -41.465 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.097 local terms energy: -76.495739 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -20.688 flat angles C4'-P-C4' energy: -12.971 flat angles P-C4'-P energy: -11.279 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -112.380515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.380515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.380515 (E_RNA) where: Base-Base interactions energy: -38.265 where: short stacking energy: -37.953 Base-Backbone interact. energy: -0.102 local terms energy: -74.013795 where: bonds (distance) C4'-P energy: -15.693 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -20.931 flat angles P-C4'-P energy: -8.460 tors. eta vs tors. theta energy: -8.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -109.864051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.864051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.864051 (E_RNA) where: Base-Base interactions energy: -35.494 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.408 local terms energy: -73.961133 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -15.024 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -1.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -387.254359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254359 (E_RNA) where: Base-Base interactions energy: -254.473 where: short stacking energy: -116.283 Base-Backbone interact. energy: -0.137 local terms energy: -132.644429 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -20.472 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -378.896870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.896870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.896870 (E_RNA) where: Base-Base interactions energy: -251.428 where: short stacking energy: -110.520 Base-Backbone interact. energy: -0.011 local terms energy: -127.457629 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -37.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -383.071650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.071650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.071650 (E_RNA) where: Base-Base interactions energy: -254.555 where: short stacking energy: -110.791 Base-Backbone interact. energy: -0.070 local terms energy: -128.446122 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -22.415 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -374.721296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.721296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.721296 (E_RNA) where: Base-Base interactions energy: -256.815 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.001 local terms energy: -117.905482 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -21.503 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -16.694 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -340.759369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.759369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.759369 (E_RNA) where: Base-Base interactions energy: -225.009 where: short stacking energy: -104.974 Base-Backbone interact. energy: -0.029 local terms energy: -115.721021 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.303 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -29.599 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: 372 Temperature: 1.150000 Total energy: -296.696785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.696785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.696785 (E_RNA) where: Base-Base interactions energy: -206.569 where: short stacking energy: -71.609 Base-Backbone interact. energy: -0.210 local terms energy: -89.918229 where: bonds (distance) C4'-P energy: -17.853 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -20.506 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: 7, replica: 3 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -295.191330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.191330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.191330 (E_RNA) where: Base-Base interactions energy: -193.898 where: short stacking energy: -71.776 Base-Backbone interact. energy: -0.088 local terms energy: -101.205330 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -19.218 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: 2 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -122.042037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.042037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.042037 (E_RNA) where: Base-Base interactions energy: -39.776 where: short stacking energy: -39.630 Base-Backbone interact. energy: 0.175 local terms energy: -82.440860 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -18.815 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -4.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -118.278910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.278910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.278910 (E_RNA) where: Base-Base interactions energy: -45.774 where: short stacking energy: -45.603 Base-Backbone interact. energy: -0.216 local terms energy: -72.288823 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -24.207 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -5.139 tors. eta vs tors. theta energy: -11.429 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: 372 Temperature: 1.350000 Total energy: -108.099873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.099873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.099873 (E_RNA) where: Base-Base interactions energy: -36.096 where: short stacking energy: -33.920 Base-Backbone interact. energy: -0.447 local terms energy: -71.557144 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -16.343 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: 0.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.869565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.869565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.869565 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -116.615 Base-Backbone interact. energy: -0.087 local terms energy: -128.658296 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -25.838 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -33.576 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: 1 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -391.025552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025552 (E_RNA) where: Base-Base interactions energy: -262.407 where: short stacking energy: -121.749 Base-Backbone interact. energy: 0.029 local terms energy: -128.647041 where: bonds (distance) C4'-P energy: -25.355 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -33.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -383.215147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.215147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.215147 (E_RNA) where: Base-Base interactions energy: -258.248 where: short stacking energy: -115.396 Base-Backbone interact. energy: -1.053 local terms energy: -123.913326 where: bonds (distance) C4'-P energy: -21.180 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -369.465742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.465742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.465742 (E_RNA) where: Base-Base interactions energy: -248.405 where: short stacking energy: -111.131 Base-Backbone interact. energy: -1.401 local terms energy: -119.658940 where: bonds (distance) C4'-P energy: -19.326 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -19.079 flat angles P-C4'-P energy: -19.707 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: 5, replica: 7 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -359.527406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.527406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.527406 (E_RNA) where: Base-Base interactions energy: -247.252 where: short stacking energy: -112.091 Base-Backbone interact. energy: -0.474 local terms energy: -111.800915 where: bonds (distance) C4'-P energy: -20.936 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -4.931 tors. eta vs tors. theta energy: -32.627 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: 373 Temperature: 1.150000 Total energy: -332.606604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.606604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.606604 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -89.765 Base-Backbone interact. energy: -0.011 local terms energy: -111.031385 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -25.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -295.138349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.138349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.138349 (E_RNA) where: Base-Base interactions energy: -191.982 where: short stacking energy: -73.201 Base-Backbone interact. energy: -0.228 local terms energy: -102.927466 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -22.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -124.288402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.288402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.288402 (E_RNA) where: Base-Base interactions energy: -53.353 where: short stacking energy: -30.819 Base-Backbone interact. energy: 1.888 local terms energy: -72.824009 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -18.456 flat angles C4'-P-C4' energy: -16.023 flat angles P-C4'-P energy: -10.807 tors. eta vs tors. theta energy: -7.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -125.219966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.219966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.219966 (E_RNA) where: Base-Base interactions energy: -51.104 where: short stacking energy: -27.134 Base-Backbone interact. energy: -0.455 local terms energy: -73.660747 where: bonds (distance) C4'-P energy: -19.195 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -21.520 flat angles P-C4'-P energy: -8.117 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: 10, replica: 6 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -113.491823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.491823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491823 (E_RNA) where: Base-Base interactions energy: -47.928 where: short stacking energy: -40.976 Base-Backbone interact. energy: 0.064 local terms energy: -65.628585 where: bonds (distance) C4'-P energy: -17.156 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -13.043 flat angles P-C4'-P energy: -10.002 tors. eta vs tors. theta energy: -4.217 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: 1 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -398.109495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.109495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.109495 (E_RNA) where: Base-Base interactions energy: -273.399 where: short stacking energy: -124.166 Base-Backbone interact. energy: 3.024 local terms energy: -127.734031 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -18.160 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: 2, replica: 9 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -381.584850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.584850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.584850 (E_RNA) where: Base-Base interactions energy: -260.478 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.016 local terms energy: -121.090649 where: bonds (distance) C4'-P energy: -18.689 bonds (distance) P-C4' energy: -24.433 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -15.949 tors. eta vs tors. theta energy: -38.050 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: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -379.728573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.728573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.728573 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -117.512 Base-Backbone interact. energy: -0.013 local terms energy: -116.386797 where: bonds (distance) C4'-P energy: -16.439 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -35.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -377.972216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.972216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.972216 (E_RNA) where: Base-Base interactions energy: -256.530 where: short stacking energy: -115.072 Base-Backbone interact. energy: -0.040 local terms energy: -121.402536 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -38.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -364.300264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.300264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.300264 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -115.246 Base-Backbone interact. energy: -0.862 local terms energy: -110.399062 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -13.100 tors. eta vs tors. theta energy: -32.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -292.098779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.098779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.098779 (E_RNA) where: Base-Base interactions energy: -193.587 where: short stacking energy: -74.183 Base-Backbone interact. energy: -0.137 local terms energy: -98.374867 where: bonds (distance) C4'-P energy: -22.466 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -20.149 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -15.887 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: 3 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -282.137916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.137916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.137916 (E_RNA) where: Base-Base interactions energy: -187.108 where: short stacking energy: -79.534 Base-Backbone interact. energy: -0.090 local terms energy: -94.940010 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -22.989 flat angles P-C4'-P energy: -9.886 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: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -127.372427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.372427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.372427 (E_RNA) where: Base-Base interactions energy: -46.514 where: short stacking energy: -41.357 Base-Backbone interact. energy: -0.296 local terms energy: -80.562291 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -18.709 flat angles C4'-P-C4' energy: -21.633 flat angles P-C4'-P energy: -9.965 tors. eta vs tors. theta energy: -9.127 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -122.323214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.323214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.323214 (E_RNA) where: Base-Base interactions energy: -59.921 where: short stacking energy: -52.448 Base-Backbone interact. energy: 5.846 local terms energy: -68.248432 where: bonds (distance) C4'-P energy: -13.736 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -20.573 flat angles P-C4'-P energy: -5.889 tors. eta vs tors. theta energy: -6.739 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: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -114.182134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.182134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.182134 (E_RNA) where: Base-Base interactions energy: -55.019 where: short stacking energy: -30.840 Base-Backbone interact. energy: -1.148 local terms energy: -58.015465 where: bonds (distance) C4'-P energy: -11.624 bonds (distance) P-C4' energy: -19.934 flat angles C4'-P-C4' energy: -18.390 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: 4.317 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: 1 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -390.181624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.181624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.181624 (E_RNA) where: Base-Base interactions energy: -264.257 where: short stacking energy: -120.157 Base-Backbone interact. energy: -0.007 local terms energy: -125.918347 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -32.382 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: 9 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -386.786456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.786456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.786456 (E_RNA) where: Base-Base interactions energy: -265.275 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.000 local terms energy: -121.511287 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -21.497 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -36.580 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: 375 Temperature: 1.000000 Total energy: -371.814135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.814135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.814135 (E_RNA) where: Base-Base interactions energy: -246.935 where: short stacking energy: -113.241 Base-Backbone interact. energy: -1.241 local terms energy: -123.637712 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.037 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -372.921808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.921808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.921808 (E_RNA) where: Base-Base interactions energy: -258.269 where: short stacking energy: -118.834 Base-Backbone interact. energy: -0.021 local terms energy: -114.631999 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -16.352 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.074 tors. eta vs tors. theta energy: -34.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -364.023751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.023751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.023751 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -102.541 Base-Backbone interact. energy: -0.001 local terms energy: -115.733579 where: bonds (distance) C4'-P energy: -19.570 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -24.526 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -33.608 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: 5 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -291.564229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.564229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.564229 (E_RNA) where: Base-Base interactions energy: -187.711 where: short stacking energy: -76.857 Base-Backbone interact. energy: -0.017 local terms energy: -103.836013 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -17.821 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -26.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -248.370380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.370380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.370380 (E_RNA) where: Base-Base interactions energy: -151.796 where: short stacking energy: -59.793 Base-Backbone interact. energy: -0.418 local terms energy: -96.156427 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -15.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -126.844722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.844722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.844722 (E_RNA) where: Base-Base interactions energy: -54.568 where: short stacking energy: -54.568 Base-Backbone interact. energy: -0.149 local terms energy: -72.127938 where: bonds (distance) C4'-P energy: -14.577 bonds (distance) P-C4' energy: -24.821 flat angles C4'-P-C4' energy: -17.897 flat angles P-C4'-P energy: -9.330 tors. eta vs tors. theta energy: -5.504 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -112.838934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.838934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.838934 (E_RNA) where: Base-Base interactions energy: -42.785 where: short stacking energy: -38.557 Base-Backbone interact. energy: -0.524 local terms energy: -69.529711 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -20.270 flat angles P-C4'-P energy: -10.144 tors. eta vs tors. theta energy: 1.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -105.477200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.477200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.477200 (E_RNA) where: Base-Base interactions energy: -40.339 where: short stacking energy: -33.411 Base-Backbone interact. energy: -0.221 local terms energy: -64.917988 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -14.263 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: 0.803 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: 9 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -395.085662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.085662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.085662 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.640 local terms energy: -130.347882 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -393.067070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.067070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.067070 (E_RNA) where: Base-Base interactions energy: -258.783 where: short stacking energy: -127.012 Base-Backbone interact. energy: -0.203 local terms energy: -134.081718 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -381.659856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.659856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.659856 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -119.897 Base-Backbone interact. energy: -0.003 local terms energy: -121.319885 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -14.669 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -371.204404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.204404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.204404 (E_RNA) where: Base-Base interactions energy: -254.704 where: short stacking energy: -115.039 Base-Backbone interact. energy: -0.051 local terms energy: -116.449178 where: bonds (distance) C4'-P energy: -12.679 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -35.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -354.458535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.458535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.458535 (E_RNA) where: Base-Base interactions energy: -245.523 where: short stacking energy: -102.871 Base-Backbone interact. energy: -1.123 local terms energy: -107.812650 where: bonds (distance) C4'-P energy: -16.813 bonds (distance) P-C4' energy: -17.684 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.237 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: 6, replica: 5 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -296.840475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.840475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.840475 (E_RNA) where: Base-Base interactions energy: -195.068 where: short stacking energy: -87.719 Base-Backbone interact. energy: -0.288 local terms energy: -101.484673 where: bonds (distance) C4'-P energy: -14.501 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -23.251 flat angles P-C4'-P energy: -13.410 tors. eta vs tors. theta energy: -26.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -267.868459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.868459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.868459 (E_RNA) where: Base-Base interactions energy: -169.119 where: short stacking energy: -76.108 Base-Backbone interact. energy: -0.902 local terms energy: -97.846973 where: bonds (distance) C4'-P energy: -13.644 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -12.266 tors. eta vs tors. theta energy: -22.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -120.652920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.652920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.652920 (E_RNA) where: Base-Base interactions energy: -37.640 where: short stacking energy: -34.838 Base-Backbone interact. energy: -0.047 local terms energy: -82.965741 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -21.156 flat angles P-C4'-P energy: -15.653 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: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -130.942054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.942054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.942054 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -47.266 Base-Backbone interact. energy: 1.024 local terms energy: -79.618348 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -20.460 flat angles P-C4'-P energy: -11.758 tors. eta vs tors. theta energy: -8.507 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: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -103.670413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.670413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.670413 (E_RNA) where: Base-Base interactions energy: -41.526 where: short stacking energy: -35.444 Base-Backbone interact. energy: 0.865 local terms energy: -63.009871 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -14.886 flat angles C4'-P-C4' energy: -14.273 flat angles P-C4'-P energy: -10.410 tors. eta vs tors. theta energy: -3.500 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: 1, replica: 9 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -392.478262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.478262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.478262 (E_RNA) where: Base-Base interactions energy: -264.161 where: short stacking energy: -123.819 Base-Backbone interact. energy: -0.045 local terms energy: -128.272012 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -24.934 flat angles C4'-P-C4' energy: -24.980 flat angles P-C4'-P energy: -18.894 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: 1 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -394.543559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.543559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.543559 (E_RNA) where: Base-Base interactions energy: -261.810 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.755 local terms energy: -131.978858 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -19.431 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: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -381.860940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.860940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.860940 (E_RNA) where: Base-Base interactions energy: -263.250 where: short stacking energy: -124.020 Base-Backbone interact. energy: 2.898 local terms energy: -121.508979 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -22.435 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -16.036 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: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -362.307937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.307937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.307937 (E_RNA) where: Base-Base interactions energy: -251.978 where: short stacking energy: -116.126 Base-Backbone interact. energy: 0.716 local terms energy: -111.046108 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -15.618 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: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -362.005408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.005408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.005408 (E_RNA) where: Base-Base interactions energy: -247.498 where: short stacking energy: -111.810 Base-Backbone interact. energy: -0.463 local terms energy: -114.045142 where: bonds (distance) C4'-P energy: -13.216 bonds (distance) P-C4' energy: -20.358 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -34.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -279.313754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.313754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.313754 (E_RNA) where: Base-Base interactions energy: -184.815 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.691 local terms energy: -93.807503 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -19.173 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -257.134949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.134949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.134949 (E_RNA) where: Base-Base interactions energy: -161.901 where: short stacking energy: -71.490 Base-Backbone interact. energy: 0.409 local terms energy: -95.642129 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -15.968 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: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -129.195416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.195416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.195416 (E_RNA) where: Base-Base interactions energy: -48.233 where: short stacking energy: -43.302 Base-Backbone interact. energy: -0.114 local terms energy: -80.847983 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -18.654 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -2.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -109.233975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.233975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.233975 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -47.422 Base-Backbone interact. energy: -0.436 local terms energy: -57.999832 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -9.092 tors. eta vs tors. theta energy: -0.021 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: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -108.449269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.449269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.449269 (E_RNA) where: Base-Base interactions energy: -42.533 where: short stacking energy: -39.033 Base-Backbone interact. energy: -0.065 local terms energy: -65.850908 where: bonds (distance) C4'-P energy: -17.085 bonds (distance) P-C4' energy: -18.072 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -1.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -389.731085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.731085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.731085 (E_RNA) where: Base-Base interactions energy: -267.573 where: short stacking energy: -119.554 Base-Backbone interact. energy: -0.010 local terms energy: -122.148086 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.850 tors. eta vs tors. theta energy: -36.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -385.560995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.560995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.560995 (E_RNA) where: Base-Base interactions energy: -268.287 where: short stacking energy: -110.689 Base-Backbone interact. energy: -0.392 local terms energy: -116.881626 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -20.531 flat angles C4'-P-C4' energy: -23.994 flat angles P-C4'-P energy: -18.672 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: 3, replica: 7 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -379.560371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.560371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.560371 (E_RNA) where: Base-Base interactions energy: -257.293 where: short stacking energy: -110.062 Base-Backbone interact. energy: -0.063 local terms energy: -122.204229 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -23.878 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -31.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -359.494153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.494153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.494153 (E_RNA) where: Base-Base interactions energy: -245.657 where: short stacking energy: -106.672 Base-Backbone interact. energy: -0.080 local terms energy: -113.758094 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -15.730 tors. eta vs tors. theta energy: -33.427 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: 10 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -361.105353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.105353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.105353 (E_RNA) where: Base-Base interactions energy: -238.846 where: short stacking energy: -109.799 Base-Backbone interact. energy: -0.035 local terms energy: -122.223674 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: -35.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -286.366096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.366096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.366096 (E_RNA) where: Base-Base interactions energy: -190.842 where: short stacking energy: -80.528 Base-Backbone interact. energy: -0.591 local terms energy: -94.933259 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -18.288 flat angles C4'-P-C4' energy: -19.691 flat angles P-C4'-P energy: -12.638 tors. eta vs tors. theta energy: -24.518 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: 3 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -250.123743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.123743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.123743 (E_RNA) where: Base-Base interactions energy: -154.913 where: short stacking energy: -76.839 Base-Backbone interact. energy: -0.156 local terms energy: -95.054438 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -20.490 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -123.711259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.711259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.711259 (E_RNA) where: Base-Base interactions energy: -43.184 where: short stacking energy: -34.851 Base-Backbone interact. energy: -0.809 local terms energy: -79.717445 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -16.104 flat angles P-C4'-P energy: -16.065 tors. eta vs tors. theta energy: -5.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -125.517134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.517134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.517134 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -38.558 Base-Backbone interact. energy: 1.483 local terms energy: -82.067145 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -25.315 flat angles P-C4'-P energy: -11.614 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -110.351045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.351045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.351045 (E_RNA) where: Base-Base interactions energy: -32.919 where: short stacking energy: -34.159 Base-Backbone interact. energy: 1.434 local terms energy: -78.865859 where: bonds (distance) C4'-P energy: -17.794 bonds (distance) P-C4' energy: -15.984 flat angles C4'-P-C4' energy: -19.684 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -4.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -401.209938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.209938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.209938 (E_RNA) where: Base-Base interactions energy: -269.220 where: short stacking energy: -115.456 Base-Backbone interact. energy: -2.913 local terms energy: -129.076361 where: bonds (distance) C4'-P energy: -25.750 bonds (distance) P-C4' energy: -23.226 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -20.299 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -387.433218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.433218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.433218 (E_RNA) where: Base-Base interactions energy: -258.713 where: short stacking energy: -116.338 Base-Backbone interact. energy: 0.964 local terms energy: -129.684521 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -18.181 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: 3, replica: 1 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -377.517714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.517714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.517714 (E_RNA) where: Base-Base interactions energy: -259.245 where: short stacking energy: -120.434 Base-Backbone interact. energy: -0.324 local terms energy: -117.948559 where: bonds (distance) C4'-P energy: -17.263 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -35.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -373.808799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.808799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.808799 (E_RNA) where: Base-Base interactions energy: -258.077 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.069 local terms energy: -115.663317 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -33.524 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: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -356.121943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.121943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.121943 (E_RNA) where: Base-Base interactions energy: -247.086 where: short stacking energy: -109.604 Base-Backbone interact. energy: 0.324 local terms energy: -109.359724 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -18.060 flat angles C4'-P-C4' energy: -25.312 flat angles P-C4'-P energy: -10.727 tors. eta vs tors. theta energy: -33.882 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: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -275.333198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.333198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.333198 (E_RNA) where: Base-Base interactions energy: -180.750 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.515 local terms energy: -94.068077 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -16.777 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -18.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -307.004170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.004170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.004170 (E_RNA) where: Base-Base interactions energy: -213.286 where: short stacking energy: -74.033 Base-Backbone interact. energy: -0.317 local terms energy: -93.401446 where: bonds (distance) C4'-P energy: -15.735 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -17.267 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -21.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -127.228834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.228834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.228834 (E_RNA) where: Base-Base interactions energy: -47.212 where: short stacking energy: -41.196 Base-Backbone interact. energy: -0.195 local terms energy: -79.821613 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -9.283 tors. eta vs tors. theta energy: -2.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -108.470839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.470839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.470839 (E_RNA) where: Base-Base interactions energy: -34.698 where: short stacking energy: -34.698 Base-Backbone interact. energy: -0.502 local terms energy: -73.270337 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -17.005 flat angles P-C4'-P energy: -11.801 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: 10, replica: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -96.865435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.865435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.865435 (E_RNA) where: Base-Base interactions energy: -34.120 where: short stacking energy: -34.120 Base-Backbone interact. energy: 0.500 local terms energy: -63.245502 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -16.318 flat angles P-C4'-P energy: -9.609 tors. eta vs tors. theta energy: 4.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -394.873262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.873262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.873262 (E_RNA) where: Base-Base interactions energy: -264.417 where: short stacking energy: -124.070 Base-Backbone interact. energy: -0.006 local terms energy: -130.450352 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -23.755 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -38.353 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: 9 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -387.906252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.906252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.906252 (E_RNA) where: Base-Base interactions energy: -257.931 where: short stacking energy: -120.751 Base-Backbone interact. energy: -0.593 local terms energy: -129.382593 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.111 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: 3, replica: 1 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -386.902270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.902270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.902270 (E_RNA) where: Base-Base interactions energy: -264.622 where: short stacking energy: -113.400 Base-Backbone interact. energy: -0.840 local terms energy: -121.440148 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -362.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.643279 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -109.401 Base-Backbone interact. energy: -0.587 local terms energy: -108.371932 where: bonds (distance) C4'-P energy: -15.677 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -27.314 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -355.003970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.003970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.003970 (E_RNA) where: Base-Base interactions energy: -246.468 where: short stacking energy: -106.924 Base-Backbone interact. energy: -0.137 local terms energy: -108.398661 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -14.011 tors. eta vs tors. theta energy: -31.845 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: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -295.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.908739 (E_RNA) where: Base-Base interactions energy: -194.334 where: short stacking energy: -79.530 Base-Backbone interact. energy: -0.085 local terms energy: -101.489427 where: bonds (distance) C4'-P energy: -17.934 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -337.051110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.051110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.051110 (E_RNA) where: Base-Base interactions energy: -246.366 where: short stacking energy: -110.180 Base-Backbone interact. energy: -0.088 local terms energy: -90.597612 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -17.117 flat angles P-C4'-P energy: -4.985 tors. eta vs tors. theta energy: -28.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -122.485728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.485728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.485728 (E_RNA) where: Base-Base interactions energy: -38.754 where: short stacking energy: -35.960 Base-Backbone interact. energy: -0.133 local terms energy: -83.598680 where: bonds (distance) C4'-P energy: -19.730 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -18.824 flat angles P-C4'-P energy: -11.847 tors. eta vs tors. theta energy: -9.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -114.689211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.689211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.689211 (E_RNA) where: Base-Base interactions energy: -48.793 where: short stacking energy: -48.368 Base-Backbone interact. energy: -0.117 local terms energy: -65.779134 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -11.966 flat angles C4'-P-C4' energy: -18.274 flat angles P-C4'-P energy: -1.002 tors. eta vs tors. theta energy: -11.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -97.122390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.122390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.122390 (E_RNA) where: Base-Base interactions energy: -37.804 where: short stacking energy: -26.843 Base-Backbone interact. energy: 1.926 local terms energy: -61.244989 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -24.144 flat angles C4'-P-C4' energy: -8.891 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: 2.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -400.372138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.372138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.372138 (E_RNA) where: Base-Base interactions energy: -265.741 where: short stacking energy: -115.124 Base-Backbone interact. energy: -0.156 local terms energy: -134.475068 where: bonds (distance) C4'-P energy: -23.173 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -23.261 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: 1 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -393.209382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.209382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.209382 (E_RNA) where: Base-Base interactions energy: -264.168 where: short stacking energy: -127.113 Base-Backbone interact. energy: -0.022 local terms energy: -129.018698 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -16.492 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -374.976160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.976160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.976160 (E_RNA) where: Base-Base interactions energy: -260.559 where: short stacking energy: -119.575 Base-Backbone interact. energy: -0.010 local terms energy: -114.406609 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -36.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -388.869410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.869410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.869410 (E_RNA) where: Base-Base interactions energy: -260.965 where: short stacking energy: -125.420 Base-Backbone interact. energy: -0.116 local terms energy: -127.788623 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -17.970 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -352.749880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.749880 (E_RNA) where: Base-Base interactions energy: -236.283 where: short stacking energy: -101.113 Base-Backbone interact. energy: -1.017 local terms energy: -115.449809 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -20.983 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -31.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -330.674504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.674504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.674504 (E_RNA) where: Base-Base interactions energy: -228.318 where: short stacking energy: -93.162 Base-Backbone interact. energy: -0.089 local terms energy: -102.267952 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -16.721 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -29.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -314.094131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.094131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.094131 (E_RNA) where: Base-Base interactions energy: -206.048 where: short stacking energy: -96.782 Base-Backbone interact. energy: -1.281 local terms energy: -106.765357 where: bonds (distance) C4'-P energy: -19.531 bonds (distance) P-C4' energy: -21.431 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -126.587367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.587367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.587367 (E_RNA) where: Base-Base interactions energy: -47.977 where: short stacking energy: -47.977 Base-Backbone interact. energy: -0.243 local terms energy: -78.367120 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -17.590 flat angles P-C4'-P energy: -14.225 tors. eta vs tors. theta energy: -9.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -111.160771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.160771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.160771 (E_RNA) where: Base-Base interactions energy: -37.076 where: short stacking energy: -32.978 Base-Backbone interact. energy: -0.703 local terms energy: -73.381887 where: bonds (distance) C4'-P energy: -18.445 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -18.860 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: 5.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -116.709497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.709497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.709497 (E_RNA) where: Base-Base interactions energy: -56.921 where: short stacking energy: -51.479 Base-Backbone interact. energy: -0.358 local terms energy: -59.431111 where: bonds (distance) C4'-P energy: -14.658 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -11.925 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -3.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -394.394503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.394503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.394503 (E_RNA) where: Base-Base interactions energy: -276.569 where: short stacking energy: -123.534 Base-Backbone interact. energy: -0.173 local terms energy: -117.652595 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -35.392 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: 1 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -391.123135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.123135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.123135 (E_RNA) where: Base-Base interactions energy: -263.266 where: short stacking energy: -116.421 Base-Backbone interact. energy: -0.305 local terms energy: -127.552614 where: bonds (distance) C4'-P energy: -18.409 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -375.823515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.823515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.823515 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -114.803 Base-Backbone interact. energy: -0.283 local terms energy: -121.088549 where: bonds (distance) C4'-P energy: -22.194 bonds (distance) P-C4' energy: -27.506 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -32.984 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: 10 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.076154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.076154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.076154 (E_RNA) where: Base-Base interactions energy: -245.990 where: short stacking energy: -111.495 Base-Backbone interact. energy: -0.410 local terms energy: -121.676319 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.764 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -353.844525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.844525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.844525 (E_RNA) where: Base-Base interactions energy: -242.372 where: short stacking energy: -99.750 Base-Backbone interact. energy: -1.086 local terms energy: -110.387156 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -23.161 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -31.925 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: 3 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -310.369037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.369037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.369037 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -92.300 Base-Backbone interact. energy: -0.244 local terms energy: -92.870959 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -13.499 flat angles C4'-P-C4' energy: -20.049 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -23.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -282.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.144317 (E_RNA) where: Base-Base interactions energy: -185.328 where: short stacking energy: -78.562 Base-Backbone interact. energy: -0.839 local terms energy: -95.976431 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -16.984 flat angles C4'-P-C4' energy: -21.742 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -122.626292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.626292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.626292 (E_RNA) where: Base-Base interactions energy: -44.634 where: short stacking energy: -40.164 Base-Backbone interact. energy: -0.193 local terms energy: -77.799543 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -17.657 flat angles C4'-P-C4' energy: -21.859 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -0.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -125.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.698537 (E_RNA) where: Base-Base interactions energy: -56.094 where: short stacking energy: -40.810 Base-Backbone interact. energy: -1.293 local terms energy: -68.311287 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -12.337 flat angles P-C4'-P energy: -6.717 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: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -115.819474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.819474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.819474 (E_RNA) where: Base-Base interactions energy: -52.897 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.551 local terms energy: -62.371880 where: bonds (distance) C4'-P energy: -15.480 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -15.457 flat angles P-C4'-P energy: -3.760 tors. eta vs tors. theta energy: -11.408 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: 1, replica: 7 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -394.011885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.011885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.011885 (E_RNA) where: Base-Base interactions energy: -272.012 where: short stacking energy: -122.544 Base-Backbone interact. energy: -0.299 local terms energy: -121.701056 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.033 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: 2, replica: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -397.307149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.307149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.307149 (E_RNA) where: Base-Base interactions energy: -269.273 where: short stacking energy: -120.158 Base-Backbone interact. energy: 0.497 local terms energy: -128.531684 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -34.240 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: 383 Temperature: 1.000000 Total energy: -362.011609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.011609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.011609 (E_RNA) where: Base-Base interactions energy: -244.528 where: short stacking energy: -107.707 Base-Backbone interact. energy: -0.017 local terms energy: -117.466727 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -371.965078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.965078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.965078 (E_RNA) where: Base-Base interactions energy: -254.075 where: short stacking energy: -108.864 Base-Backbone interact. energy: -0.234 local terms energy: -117.656095 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -24.498 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -34.348 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -358.077653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.077653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.077653 (E_RNA) where: Base-Base interactions energy: -251.691 where: short stacking energy: -108.166 Base-Backbone interact. energy: -0.062 local terms energy: -106.324000 where: bonds (distance) C4'-P energy: -23.086 bonds (distance) P-C4' energy: -17.613 flat angles C4'-P-C4' energy: -22.881 flat angles P-C4'-P energy: -12.527 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: 6, replica: 3 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -328.202840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.202840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.202840 (E_RNA) where: Base-Base interactions energy: -227.490 where: short stacking energy: -98.296 Base-Backbone interact. energy: -0.693 local terms energy: -100.019409 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -15.359 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -278.126122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.126122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.126122 (E_RNA) where: Base-Base interactions energy: -185.306 where: short stacking energy: -76.617 Base-Backbone interact. energy: -0.297 local terms energy: -92.523516 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -16.389 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: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -134.727283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.727283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.727283 (E_RNA) where: Base-Base interactions energy: -55.948 where: short stacking energy: -55.948 Base-Backbone interact. energy: 0.647 local terms energy: -79.426635 where: bonds (distance) C4'-P energy: -17.027 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -7.491 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: 9, replica: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -114.181992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.181992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.181992 (E_RNA) where: Base-Base interactions energy: -37.777 where: short stacking energy: -33.465 Base-Backbone interact. energy: -0.293 local terms energy: -76.112669 where: bonds (distance) C4'-P energy: -19.818 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: 1.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -116.881036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.881036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.881036 (E_RNA) where: Base-Base interactions energy: -46.135 where: short stacking energy: -38.339 Base-Backbone interact. energy: -0.596 local terms energy: -70.150506 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -20.318 flat angles P-C4'-P energy: -9.322 tors. eta vs tors. theta energy: -3.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -394.012686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.012686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.012686 (E_RNA) where: Base-Base interactions energy: -264.894 where: short stacking energy: -125.036 Base-Backbone interact. energy: -0.006 local terms energy: -129.112679 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -377.219281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219281 (E_RNA) where: Base-Base interactions energy: -258.757 where: short stacking energy: -115.136 Base-Backbone interact. energy: -0.449 local terms energy: -118.013170 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -17.328 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -15.147 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: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -378.517360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.517360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.517360 (E_RNA) where: Base-Base interactions energy: -255.428 where: short stacking energy: -110.161 Base-Backbone interact. energy: -0.003 local terms energy: -123.085601 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -20.952 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: 4, replica: 1 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -375.597392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.597392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.597392 (E_RNA) where: Base-Base interactions energy: -263.092 where: short stacking energy: -117.760 Base-Backbone interact. energy: -0.035 local terms energy: -112.469961 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -16.643 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -18.037 tors. eta vs tors. theta energy: -32.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -355.449447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.449447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.449447 (E_RNA) where: Base-Base interactions energy: -242.805 where: short stacking energy: -111.606 Base-Backbone interact. energy: -0.296 local terms energy: -112.348007 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -21.172 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -32.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -325.666742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.666742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.666742 (E_RNA) where: Base-Base interactions energy: -218.986 where: short stacking energy: -92.224 Base-Backbone interact. energy: -0.135 local terms energy: -106.545812 where: bonds (distance) C4'-P energy: -22.608 bonds (distance) P-C4' energy: -11.900 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -30.089 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: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -288.810158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.810158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.810158 (E_RNA) where: Base-Base interactions energy: -189.554 where: short stacking energy: -86.230 Base-Backbone interact. energy: -0.237 local terms energy: -99.019874 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -20.478 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: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -123.290953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.290953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.290953 (E_RNA) where: Base-Base interactions energy: -42.778 where: short stacking energy: -27.572 Base-Backbone interact. energy: -0.411 local terms energy: -80.101534 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -26.364 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -10.244 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: 9, replica: 2 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -123.445519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.445519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.445519 (E_RNA) where: Base-Base interactions energy: -45.279 where: short stacking energy: -33.733 Base-Backbone interact. energy: 0.887 local terms energy: -79.053374 where: bonds (distance) C4'-P energy: -21.102 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -18.031 flat angles P-C4'-P energy: -13.809 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: 10, replica: 6 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -106.432066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.432066 (E_RNA) where: Base-Base interactions energy: -39.668 where: short stacking energy: -35.338 Base-Backbone interact. energy: 1.209 local terms energy: -67.972998 where: bonds (distance) C4'-P energy: -10.705 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -18.460 flat angles P-C4'-P energy: -11.507 tors. eta vs tors. theta energy: -1.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -392.990132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.990132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.990132 (E_RNA) where: Base-Base interactions energy: -267.777 where: short stacking energy: -114.473 Base-Backbone interact. energy: -0.474 local terms energy: -124.738933 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -14.842 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -388.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.928201 (E_RNA) where: Base-Base interactions energy: -263.253 where: short stacking energy: -116.914 Base-Backbone interact. energy: -0.965 local terms energy: -124.710944 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -27.239 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.243 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: 385 Temperature: 1.000000 Total energy: -378.416649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.416649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.416649 (E_RNA) where: Base-Base interactions energy: -260.518 where: short stacking energy: -113.109 Base-Backbone interact. energy: -0.108 local terms energy: -117.791132 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -32.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -368.166500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.166500 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -117.949 Base-Backbone interact. energy: -0.438 local terms energy: -114.584152 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -25.148 flat angles P-C4'-P energy: -16.786 tors. eta vs tors. theta energy: -30.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -360.259564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.259564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.259564 (E_RNA) where: Base-Base interactions energy: -242.382 where: short stacking energy: -104.944 Base-Backbone interact. energy: -0.089 local terms energy: -117.788282 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -319.712823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.712823 (E_RNA) where: Base-Base interactions energy: -213.219 where: short stacking energy: -89.188 Base-Backbone interact. energy: 1.402 local terms energy: -107.895282 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -24.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -247.778738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.778738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.778738 (E_RNA) where: Base-Base interactions energy: -164.015 where: short stacking energy: -77.827 Base-Backbone interact. energy: -0.517 local terms energy: -83.246734 where: bonds (distance) C4'-P energy: -6.712 bonds (distance) P-C4' energy: -14.288 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -24.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -122.164763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.164763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.164763 (E_RNA) where: Base-Base interactions energy: -55.885 where: short stacking energy: -30.826 Base-Backbone interact. energy: -0.167 local terms energy: -66.112808 where: bonds (distance) C4'-P energy: -13.469 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -20.548 flat angles P-C4'-P energy: -9.106 tors. eta vs tors. theta energy: 0.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -115.018783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.018783 (E_RNA) where: Base-Base interactions energy: -41.158 where: short stacking energy: -38.384 Base-Backbone interact. energy: -0.377 local terms energy: -73.483425 where: bonds (distance) C4'-P energy: -14.732 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -5.656 tors. eta vs tors. theta energy: -7.695 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: 6 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -106.286638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.286638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.286638 (E_RNA) where: Base-Base interactions energy: -42.450 where: short stacking energy: -32.202 Base-Backbone interact. energy: -1.270 local terms energy: -62.566565 where: bonds (distance) C4'-P energy: -21.016 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -15.505 flat angles P-C4'-P energy: -8.272 tors. eta vs tors. theta energy: 4.415 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: 1, replica: 9 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -388.081590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.081590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.081590 (E_RNA) where: Base-Base interactions energy: -262.014 where: short stacking energy: -111.137 Base-Backbone interact. energy: -1.022 local terms energy: -125.045514 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -26.342 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -381.834256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834256 (E_RNA) where: Base-Base interactions energy: -260.166 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.837 local terms energy: -120.831919 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -20.103 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -16.281 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: 7 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -371.629232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.629232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.629232 (E_RNA) where: Base-Base interactions energy: -253.920 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.366 local terms energy: -117.342905 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -15.142 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -35.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -377.835217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.835217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.835217 (E_RNA) where: Base-Base interactions energy: -259.927 where: short stacking energy: -119.527 Base-Backbone interact. energy: -0.336 local terms energy: -117.572908 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -18.299 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -364.620053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.620053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.620053 (E_RNA) where: Base-Base interactions energy: -246.040 where: short stacking energy: -112.701 Base-Backbone interact. energy: 0.263 local terms energy: -118.843235 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -32.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -317.001654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.001654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.001654 (E_RNA) where: Base-Base interactions energy: -219.609 where: short stacking energy: -86.535 Base-Backbone interact. energy: -0.228 local terms energy: -97.165009 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -16.071 flat angles C4'-P-C4' energy: -19.867 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -23.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -227.912946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.912946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.912946 (E_RNA) where: Base-Base interactions energy: -145.543 where: short stacking energy: -65.629 Base-Backbone interact. energy: -0.254 local terms energy: -82.116076 where: bonds (distance) C4'-P energy: -17.336 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -16.775 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -11.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -127.836911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.836911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.836911 (E_RNA) where: Base-Base interactions energy: -54.949 where: short stacking energy: -36.939 Base-Backbone interact. energy: -0.049 local terms energy: -72.838881 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -22.567 flat angles P-C4'-P energy: -4.868 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: 9, replica: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -180.208061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.208061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.208061 (E_RNA) where: Base-Base interactions energy: -109.005 where: short stacking energy: -50.454 Base-Backbone interact. energy: 1.209 local terms energy: -72.412051 where: bonds (distance) C4'-P energy: -12.488 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -12.776 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -111.997329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.997329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.997329 (E_RNA) where: Base-Base interactions energy: -39.917 where: short stacking energy: -36.407 Base-Backbone interact. energy: -2.062 local terms energy: -70.017668 where: bonds (distance) C4'-P energy: -16.059 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -17.642 flat angles P-C4'-P energy: -7.744 tors. eta vs tors. theta energy: -4.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -385.596384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.596384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.596384 (E_RNA) where: Base-Base interactions energy: -261.827 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.179 local terms energy: -123.590896 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -36.692 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: 7 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -376.828309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.828309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.828309 (E_RNA) where: Base-Base interactions energy: -256.713 where: short stacking energy: -110.743 Base-Backbone interact. energy: -0.353 local terms energy: -119.761976 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -25.033 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -383.335428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.335428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.335428 (E_RNA) where: Base-Base interactions energy: -252.412 where: short stacking energy: -109.559 Base-Backbone interact. energy: -1.038 local terms energy: -129.885363 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.448 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -35.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -360.184696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.184696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.184696 (E_RNA) where: Base-Base interactions energy: -246.933 where: short stacking energy: -108.724 Base-Backbone interact. energy: -0.169 local terms energy: -113.082877 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -16.075 flat angles C4'-P-C4' energy: -26.595 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -34.470 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: 1 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -365.882683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.882683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.882683 (E_RNA) where: Base-Base interactions energy: -251.277 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.720 local terms energy: -113.885309 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -19.755 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.697 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: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -311.746839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.746839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.746839 (E_RNA) where: Base-Base interactions energy: -213.305 where: short stacking energy: -85.206 Base-Backbone interact. energy: -0.390 local terms energy: -98.051955 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -12.236 tors. eta vs tors. theta energy: -22.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -218.237463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.237463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.237463 (E_RNA) where: Base-Base interactions energy: -135.280 where: short stacking energy: -59.513 Base-Backbone interact. energy: -1.438 local terms energy: -81.518804 where: bonds (distance) C4'-P energy: -17.109 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -19.142 flat angles P-C4'-P energy: -16.277 tors. eta vs tors. theta energy: -12.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -123.989344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.989344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.989344 (E_RNA) where: Base-Base interactions energy: -39.072 where: short stacking energy: -39.072 Base-Backbone interact. energy: -0.778 local terms energy: -84.139235 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -10.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -117.391911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.391911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.391911 (E_RNA) where: Base-Base interactions energy: -36.963 where: short stacking energy: -23.369 Base-Backbone interact. energy: -0.631 local terms energy: -79.797393 where: bonds (distance) C4'-P energy: -23.124 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -22.488 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: 1.167 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: 8 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -111.700358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.700358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.700358 (E_RNA) where: Base-Base interactions energy: -42.756 where: short stacking energy: -41.446 Base-Backbone interact. energy: -0.526 local terms energy: -68.418691 where: bonds (distance) C4'-P energy: -18.455 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -15.304 flat angles P-C4'-P energy: -7.658 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -390.614783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.614783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.614783 (E_RNA) where: Base-Base interactions energy: -265.289 where: short stacking energy: -120.850 Base-Backbone interact. energy: -0.009 local terms energy: -125.317007 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -380.373725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.373725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.373725 (E_RNA) where: Base-Base interactions energy: -263.461 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.578 local terms energy: -116.335635 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -14.620 tors. eta vs tors. theta energy: -34.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -373.195750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.195750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.195750 (E_RNA) where: Base-Base interactions energy: -255.053 where: short stacking energy: -116.375 Base-Backbone interact. energy: -0.293 local terms energy: -117.849706 where: bonds (distance) C4'-P energy: -20.491 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -35.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -368.792659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.792659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.792659 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -113.880 Base-Backbone interact. energy: -0.267 local terms energy: -112.021562 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -24.218 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -34.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -366.698465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.698465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.698465 (E_RNA) where: Base-Base interactions energy: -251.917 where: short stacking energy: -108.625 Base-Backbone interact. energy: -0.682 local terms energy: -114.100175 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -17.302 flat angles C4'-P-C4' energy: -23.227 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -37.225 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: 388 Temperature: 1.150000 Total energy: -319.454745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.454745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.454745 (E_RNA) where: Base-Base interactions energy: -219.625 where: short stacking energy: -85.060 Base-Backbone interact. energy: -0.576 local terms energy: -99.253797 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -17.815 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -22.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -217.270062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.270062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.270062 (E_RNA) where: Base-Base interactions energy: -146.067 where: short stacking energy: -59.411 Base-Backbone interact. energy: 1.164 local terms energy: -72.366956 where: bonds (distance) C4'-P energy: -15.055 bonds (distance) P-C4' energy: -15.393 flat angles C4'-P-C4' energy: -15.917 flat angles P-C4'-P energy: -11.282 tors. eta vs tors. theta energy: -14.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -122.777162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.777162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.777162 (E_RNA) where: Base-Base interactions energy: -42.522 where: short stacking energy: -41.557 Base-Backbone interact. energy: -0.312 local terms energy: -79.942789 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -20.373 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -8.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -110.167753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.167753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.167753 (E_RNA) where: Base-Base interactions energy: -40.719 where: short stacking energy: -37.032 Base-Backbone interact. energy: -0.483 local terms energy: -68.965254 where: bonds (distance) C4'-P energy: -16.001 bonds (distance) P-C4' energy: -19.330 flat angles C4'-P-C4' energy: -11.854 flat angles P-C4'-P energy: -13.842 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: 10, replica: 6 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -100.132873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.132873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.132873 (E_RNA) where: Base-Base interactions energy: -20.554 where: short stacking energy: -18.563 Base-Backbone interact. energy: -0.127 local terms energy: -79.452264 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -15.924 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -1.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -387.234519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.234519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.234519 (E_RNA) where: Base-Base interactions energy: -263.958 where: short stacking energy: -124.854 Base-Backbone interact. energy: -0.002 local terms energy: -123.275045 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -38.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -397.018985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.018985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.018985 (E_RNA) where: Base-Base interactions energy: -267.156 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.574 local terms energy: -129.288219 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -21.825 flat angles C4'-P-C4' energy: -28.129 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -36.336 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: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -382.505537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.505537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.505537 (E_RNA) where: Base-Base interactions energy: -254.662 where: short stacking energy: -115.509 Base-Backbone interact. energy: -0.414 local terms energy: -127.429909 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -25.344 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -359.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.707376 (E_RNA) where: Base-Base interactions energy: -247.240 where: short stacking energy: -110.855 Base-Backbone interact. energy: 0.054 local terms energy: -112.521930 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -18.725 flat angles C4'-P-C4' energy: -20.736 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -35.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -368.859125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.859125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.859125 (E_RNA) where: Base-Base interactions energy: -238.714 where: short stacking energy: -109.258 Base-Backbone interact. energy: -0.001 local terms energy: -130.143487 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -36.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -319.677170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.677170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.677170 (E_RNA) where: Base-Base interactions energy: -216.404 where: short stacking energy: -95.870 Base-Backbone interact. energy: -0.626 local terms energy: -102.646703 where: bonds (distance) C4'-P energy: -14.528 bonds (distance) P-C4' energy: -20.689 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -28.121 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: 389 Temperature: 1.200000 Total energy: -221.622264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.622264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.622264 (E_RNA) where: Base-Base interactions energy: -135.392 where: short stacking energy: -64.236 Base-Backbone interact. energy: -0.380 local terms energy: -85.849928 where: bonds (distance) C4'-P energy: -19.316 bonds (distance) P-C4' energy: -15.900 flat angles C4'-P-C4' energy: -19.331 flat angles P-C4'-P energy: -17.576 tors. eta vs tors. theta energy: -13.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -113.797309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.797309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.797309 (E_RNA) where: Base-Base interactions energy: -42.134 where: short stacking energy: -34.249 Base-Backbone interact. energy: -0.670 local terms energy: -70.993444 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -13.622 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: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -113.936308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.936308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.936308 (E_RNA) where: Base-Base interactions energy: -51.912 where: short stacking energy: -49.953 Base-Backbone interact. energy: 1.553 local terms energy: -63.577116 where: bonds (distance) C4'-P energy: -16.111 bonds (distance) P-C4' energy: -18.497 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -9.041 tors. eta vs tors. theta energy: -1.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -114.971514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.971514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.971514 (E_RNA) where: Base-Base interactions energy: -46.806 where: short stacking energy: -35.722 Base-Backbone interact. energy: -0.193 local terms energy: -67.972248 where: bonds (distance) C4'-P energy: -10.523 bonds (distance) P-C4' energy: -21.872 flat angles C4'-P-C4' energy: -19.211 flat angles P-C4'-P energy: -15.320 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: 4 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -395.210426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.210426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.210426 (E_RNA) where: Base-Base interactions energy: -267.814 where: short stacking energy: -115.577 Base-Backbone interact. energy: -0.608 local terms energy: -126.788499 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -17.471 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: 2, replica: 7 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -382.277051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.277051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.277051 (E_RNA) where: Base-Base interactions energy: -263.893 where: short stacking energy: -113.924 Base-Backbone interact. energy: -0.610 local terms energy: -117.773885 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -17.279 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -18.957 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -382.691725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.691725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.691725 (E_RNA) where: Base-Base interactions energy: -257.463 where: short stacking energy: -108.660 Base-Backbone interact. energy: -0.053 local terms energy: -125.175870 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -23.114 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -33.904 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: 9 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -364.953031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.953031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.953031 (E_RNA) where: Base-Base interactions energy: -247.520 where: short stacking energy: -111.069 Base-Backbone interact. energy: -0.130 local terms energy: -117.303062 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.195 flat angles P-C4'-P energy: -17.184 tors. eta vs tors. theta energy: -32.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -367.065460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.065460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.065460 (E_RNA) where: Base-Base interactions energy: -248.681 where: short stacking energy: -109.592 Base-Backbone interact. energy: -0.012 local terms energy: -118.371973 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -22.864 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -34.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -319.362770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.362770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.362770 (E_RNA) where: Base-Base interactions energy: -216.384 where: short stacking energy: -86.788 Base-Backbone interact. energy: -0.069 local terms energy: -102.909460 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -10.832 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: 5 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -230.926100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.926100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.926100 (E_RNA) where: Base-Base interactions energy: -154.710 where: short stacking energy: -63.117 Base-Backbone interact. energy: -0.220 local terms energy: -75.996132 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -15.269 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -9.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -143.308151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.308151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.308151 (E_RNA) where: Base-Base interactions energy: -72.909 where: short stacking energy: -47.458 Base-Backbone interact. energy: -1.069 local terms energy: -69.329824 where: bonds (distance) C4'-P energy: -22.925 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -16.454 flat angles P-C4'-P energy: -6.264 tors. eta vs tors. theta energy: -5.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -111.967803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.967803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.967803 (E_RNA) where: Base-Base interactions energy: -46.725 where: short stacking energy: -41.607 Base-Backbone interact. energy: 0.173 local terms energy: -65.415958 where: bonds (distance) C4'-P energy: -18.579 bonds (distance) P-C4' energy: -12.969 flat angles C4'-P-C4' energy: -17.286 flat angles P-C4'-P energy: -14.618 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: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -108.429360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.429360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.429360 (E_RNA) where: Base-Base interactions energy: -39.844 where: short stacking energy: -29.873 Base-Backbone interact. energy: -0.361 local terms energy: -68.223926 where: bonds (distance) C4'-P energy: -19.107 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -16.876 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: 2.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -386.924655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.924655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.924655 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -125.632 Base-Backbone interact. energy: -1.393 local terms energy: -117.615277 where: bonds (distance) C4'-P energy: -13.653 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -390.376466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.376466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.376466 (E_RNA) where: Base-Base interactions energy: -271.515 where: short stacking energy: -117.576 Base-Backbone interact. energy: 0.056 local terms energy: -118.917483 where: bonds (distance) C4'-P energy: -17.900 bonds (distance) P-C4' energy: -20.602 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -34.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -382.213073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.213073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.213073 (E_RNA) where: Base-Base interactions energy: -259.716 where: short stacking energy: -113.066 Base-Backbone interact. energy: -0.103 local terms energy: -122.394376 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -25.243 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -365.398164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.398164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.398164 (E_RNA) where: Base-Base interactions energy: -242.322 where: short stacking energy: -118.099 Base-Backbone interact. energy: -0.043 local terms energy: -123.033402 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -24.550 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -358.317391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.317391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.317391 (E_RNA) where: Base-Base interactions energy: -244.456 where: short stacking energy: -105.642 Base-Backbone interact. energy: -0.537 local terms energy: -113.324772 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -17.673 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -32.175 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: 3 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -307.949485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.949485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.949485 (E_RNA) where: Base-Base interactions energy: -198.951 where: short stacking energy: -83.440 Base-Backbone interact. energy: -0.124 local terms energy: -108.875353 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -22.467 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: 391 Temperature: 1.200000 Total energy: -252.772314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.772314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.772314 (E_RNA) where: Base-Base interactions energy: -153.448 where: short stacking energy: -62.702 Base-Backbone interact. energy: -0.489 local terms energy: -98.835237 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -23.653 flat angles P-C4'-P energy: -14.258 tors. eta vs tors. theta energy: -14.113 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: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -112.102610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.102610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.102610 (E_RNA) where: Base-Base interactions energy: -51.906 where: short stacking energy: -24.761 Base-Backbone interact. energy: -1.622 local terms energy: -58.574188 where: bonds (distance) C4'-P energy: -18.392 bonds (distance) P-C4' energy: -18.256 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: 2.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -112.372824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.372824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.372824 (E_RNA) where: Base-Base interactions energy: -44.524 where: short stacking energy: -31.823 Base-Backbone interact. energy: -1.204 local terms energy: -66.645256 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -22.207 flat angles P-C4'-P energy: -7.029 tors. eta vs tors. theta energy: 7.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -100.825299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.825299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.825299 (E_RNA) where: Base-Base interactions energy: -29.032 where: short stacking energy: -28.724 Base-Backbone interact. energy: -0.291 local terms energy: -71.501627 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -22.594 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -14.614 tors. eta vs tors. theta energy: 5.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -396.705218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.705218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.705218 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -115.122 Base-Backbone interact. energy: -2.445 local terms energy: -133.888812 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -39.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -381.644596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.644596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.644596 (E_RNA) where: Base-Base interactions energy: -265.253 where: short stacking energy: -118.594 Base-Backbone interact. energy: -0.029 local terms energy: -116.363052 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -14.450 tors. eta vs tors. theta energy: -34.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -370.425172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.425172 (E_RNA) where: Base-Base interactions energy: -245.203 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.251 local terms energy: -124.971177 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -14.085 tors. eta vs tors. theta energy: -37.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -361.794407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.794407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.794407 (E_RNA) where: Base-Base interactions energy: -249.302 where: short stacking energy: -107.807 Base-Backbone interact. energy: -0.209 local terms energy: -112.282687 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -22.383 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -31.932 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: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -360.816909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816909 (E_RNA) where: Base-Base interactions energy: -239.371 where: short stacking energy: -112.492 Base-Backbone interact. energy: -1.763 local terms energy: -119.682257 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -23.588 flat angles P-C4'-P energy: -15.777 tors. eta vs tors. theta energy: -36.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -312.111078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.111078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.111078 (E_RNA) where: Base-Base interactions energy: -217.151 where: short stacking energy: -80.955 Base-Backbone interact. energy: 0.142 local terms energy: -95.102629 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -20.469 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -16.449 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: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -256.635923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.635923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.635923 (E_RNA) where: Base-Base interactions energy: -167.331 where: short stacking energy: -66.599 Base-Backbone interact. energy: -0.543 local terms energy: -88.761451 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -20.906 flat angles P-C4'-P energy: -10.269 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -121.368252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.368252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.368252 (E_RNA) where: Base-Base interactions energy: -43.990 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.072 local terms energy: -77.306148 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -7.134 tors. eta vs tors. theta energy: -9.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -105.709676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.709676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.709676 (E_RNA) where: Base-Base interactions energy: -39.273 where: short stacking energy: -39.273 Base-Backbone interact. energy: 2.969 local terms energy: -69.405981 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -0.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -109.578330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.578330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.578330 (E_RNA) where: Base-Base interactions energy: -32.331 where: short stacking energy: -31.925 Base-Backbone interact. energy: 0.007 local terms energy: -77.254336 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.610 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -6.509 tors. eta vs tors. theta energy: -4.831 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: 7 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -388.490639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.490639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.490639 (E_RNA) where: Base-Base interactions energy: -261.758 where: short stacking energy: -113.817 Base-Backbone interact. energy: -0.938 local terms energy: -125.794510 where: bonds (distance) C4'-P energy: -24.854 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -382.406994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.406994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.406994 (E_RNA) where: Base-Base interactions energy: -254.583 where: short stacking energy: -118.780 Base-Backbone interact. energy: -0.261 local terms energy: -127.562575 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.749 tors. eta vs tors. theta energy: -37.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -367.470731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.470731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.470731 (E_RNA) where: Base-Base interactions energy: -255.416 where: short stacking energy: -112.685 Base-Backbone interact. energy: -0.123 local terms energy: -111.932233 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -15.616 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: 4, replica: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -362.061502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.061502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.061502 (E_RNA) where: Base-Base interactions energy: -253.830 where: short stacking energy: -112.569 Base-Backbone interact. energy: -0.053 local terms energy: -108.178020 where: bonds (distance) C4'-P energy: -13.478 bonds (distance) P-C4' energy: -21.286 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -349.290953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.290953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.290953 (E_RNA) where: Base-Base interactions energy: -236.684 where: short stacking energy: -100.276 Base-Backbone interact. energy: -0.020 local terms energy: -112.587534 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -14.624 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -339.573783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.573783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.573783 (E_RNA) where: Base-Base interactions energy: -236.316 where: short stacking energy: -95.188 Base-Backbone interact. energy: -0.453 local terms energy: -102.805051 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -19.507 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -28.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -207.755095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.755095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.755095 (E_RNA) where: Base-Base interactions energy: -116.445 where: short stacking energy: -54.868 Base-Backbone interact. energy: 0.043 local terms energy: -91.353379 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -21.477 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -8.259 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: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -132.669251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.669251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.669251 (E_RNA) where: Base-Base interactions energy: -58.394 where: short stacking energy: -50.239 Base-Backbone interact. energy: -0.178 local terms energy: -74.097179 where: bonds (distance) C4'-P energy: -20.330 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -13.039 flat angles P-C4'-P energy: -9.525 tors. eta vs tors. theta energy: -8.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -120.474378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.474378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.474378 (E_RNA) where: Base-Base interactions energy: -38.902 where: short stacking energy: -37.588 Base-Backbone interact. energy: -0.167 local terms energy: -81.405246 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -16.885 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -2.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -109.835484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.835484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.835484 (E_RNA) where: Base-Base interactions energy: -34.255 where: short stacking energy: -34.255 Base-Backbone interact. energy: -0.157 local terms energy: -75.423577 where: bonds (distance) C4'-P energy: -16.877 bonds (distance) P-C4' energy: -17.750 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: -7.710 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: 394 Temperature: 0.900000 Total energy: -397.974439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.974439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.974439 (E_RNA) where: Base-Base interactions energy: -269.700 where: short stacking energy: -121.609 Base-Backbone interact. energy: -0.332 local terms energy: -127.943023 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -25.647 flat angles P-C4'-P energy: -11.768 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -384.451422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.451422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.451422 (E_RNA) where: Base-Base interactions energy: -265.886 where: short stacking energy: -117.477 Base-Backbone interact. energy: -0.012 local terms energy: -118.553580 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -26.207 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -382.252621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.252621 (E_RNA) where: Base-Base interactions energy: -264.248 where: short stacking energy: -114.840 Base-Backbone interact. energy: -0.424 local terms energy: -117.580304 where: bonds (distance) C4'-P energy: -20.092 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -15.871 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: 4, replica: 9 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -374.712817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.712817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.712817 (E_RNA) where: Base-Base interactions energy: -249.106 where: short stacking energy: -117.788 Base-Backbone interact. energy: 0.881 local terms energy: -126.487715 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -348.071102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.071102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.071102 (E_RNA) where: Base-Base interactions energy: -234.371 where: short stacking energy: -97.983 Base-Backbone interact. energy: -0.219 local terms energy: -113.481093 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -28.518 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: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -367.435358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.435358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.435358 (E_RNA) where: Base-Base interactions energy: -250.839 where: short stacking energy: -112.317 Base-Backbone interact. energy: -0.980 local terms energy: -115.615966 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -15.969 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: 7, replica: 5 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -207.814888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.814888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.814888 (E_RNA) where: Base-Base interactions energy: -109.361 where: short stacking energy: -58.029 Base-Backbone interact. energy: -0.023 local terms energy: -98.431620 where: bonds (distance) C4'-P energy: -22.106 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -19.632 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -17.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -116.503431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503431 (E_RNA) where: Base-Base interactions energy: -42.982 where: short stacking energy: -34.192 Base-Backbone interact. energy: -0.893 local terms energy: -72.627875 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -16.856 flat angles P-C4'-P energy: -10.143 tors. eta vs tors. theta energy: -0.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -106.785192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.785192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.785192 (E_RNA) where: Base-Base interactions energy: -34.331 where: short stacking energy: -22.513 Base-Backbone interact. energy: -0.221 local terms energy: -72.233769 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: 10.250 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: 8 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -118.285373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.285373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.285373 (E_RNA) where: Base-Base interactions energy: -63.715 where: short stacking energy: -24.952 Base-Backbone interact. energy: -0.355 local terms energy: -54.215334 where: bonds (distance) C4'-P energy: -15.078 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -19.264 flat angles P-C4'-P energy: -5.547 tors. eta vs tors. theta energy: 2.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -392.982066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.982066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.982066 (E_RNA) where: Base-Base interactions energy: -260.259 where: short stacking energy: -121.180 Base-Backbone interact. energy: -0.573 local terms energy: -132.150022 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -23.584 flat angles C4'-P-C4' energy: -27.917 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -39.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -380.541417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541417 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -115.105 Base-Backbone interact. energy: -0.004 local terms energy: -123.428126 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -20.598 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -35.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -377.828650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.828650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.828650 (E_RNA) where: Base-Base interactions energy: -249.349 where: short stacking energy: -108.046 Base-Backbone interact. energy: -0.210 local terms energy: -128.269384 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -362.557337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.557337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.557337 (E_RNA) where: Base-Base interactions energy: -250.909 where: short stacking energy: -101.552 Base-Backbone interact. energy: -1.097 local terms energy: -110.551440 where: bonds (distance) C4'-P energy: -15.306 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -24.792 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -31.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -342.254272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.254272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.254272 (E_RNA) where: Base-Base interactions energy: -228.986 where: short stacking energy: -90.336 Base-Backbone interact. energy: -0.219 local terms energy: -113.049544 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -27.758 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -26.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -375.023067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.023067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.023067 (E_RNA) where: Base-Base interactions energy: -250.751 where: short stacking energy: -113.267 Base-Backbone interact. energy: -0.052 local terms energy: -124.220448 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -37.571 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: 395 Temperature: 1.200000 Total energy: -208.048733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.048733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.048733 (E_RNA) where: Base-Base interactions energy: -129.009 where: short stacking energy: -61.485 Base-Backbone interact. energy: 0.088 local terms energy: -79.127813 where: bonds (distance) C4'-P energy: -20.646 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -18.643 flat angles P-C4'-P energy: -10.131 tors. eta vs tors. theta energy: -10.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -123.823991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.823991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.823991 (E_RNA) where: Base-Base interactions energy: -42.710 where: short stacking energy: -42.524 Base-Backbone interact. energy: -0.272 local terms energy: -80.841727 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -18.448 flat angles P-C4'-P energy: -13.097 tors. eta vs tors. theta energy: -5.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -181.520397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.520397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.520397 (E_RNA) where: Base-Base interactions energy: -103.227 where: short stacking energy: -48.389 Base-Backbone interact. energy: -0.723 local terms energy: -77.570554 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -22.379 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -5.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -109.533526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533526 (E_RNA) where: Base-Base interactions energy: -33.005 where: short stacking energy: -31.852 Base-Backbone interact. energy: -0.327 local terms energy: -76.201614 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -15.121 flat angles P-C4'-P energy: -14.059 tors. eta vs tors. theta energy: 0.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -398.893732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.893732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.893732 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -122.906 Base-Backbone interact. energy: -0.973 local terms energy: -126.909273 where: bonds (distance) C4'-P energy: -20.470 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -387.435676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.435676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.435676 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -120.341 Base-Backbone interact. energy: -0.260 local terms energy: -122.035028 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -17.743 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: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -368.465092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465092 (E_RNA) where: Base-Base interactions energy: -249.766 where: short stacking energy: -111.730 Base-Backbone interact. energy: -0.296 local terms energy: -118.403818 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -363.097058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.097058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.097058 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -112.573 Base-Backbone interact. energy: -0.025 local terms energy: -114.192637 where: bonds (distance) C4'-P energy: -18.989 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -22.579 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -30.650 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: 1 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -333.813176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.813176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.813176 (E_RNA) where: Base-Base interactions energy: -224.149 where: short stacking energy: -91.336 Base-Backbone interact. energy: -0.159 local terms energy: -109.506031 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -27.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -337.628611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.628611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.628611 (E_RNA) where: Base-Base interactions energy: -242.458 where: short stacking energy: -99.430 Base-Backbone interact. energy: -0.119 local terms energy: -95.051241 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.784 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -225.291274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.291274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.291274 (E_RNA) where: Base-Base interactions energy: -133.525 where: short stacking energy: -67.679 Base-Backbone interact. energy: 1.367 local terms energy: -93.133168 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -17.608 flat angles C4'-P-C4' energy: -20.080 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -14.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -132.617950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.617950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.617950 (E_RNA) where: Base-Base interactions energy: -48.580 where: short stacking energy: -42.185 Base-Backbone interact. energy: -0.916 local terms energy: -83.121937 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -10.102 tors. eta vs tors. theta energy: -9.374 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: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -186.063671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.063671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.063671 (E_RNA) where: Base-Base interactions energy: -94.474 where: short stacking energy: -48.937 Base-Backbone interact. energy: -0.981 local terms energy: -90.608920 where: bonds (distance) C4'-P energy: -19.361 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -23.820 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -12.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -102.377154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.377154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.377154 (E_RNA) where: Base-Base interactions energy: -36.027 where: short stacking energy: -31.812 Base-Backbone interact. energy: -0.796 local terms energy: -65.553366 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -9.877 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: -1.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -400.762593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.762593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.762593 (E_RNA) where: Base-Base interactions energy: -268.393 where: short stacking energy: -116.380 Base-Backbone interact. energy: -0.079 local terms energy: -132.290274 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -26.318 flat angles C4'-P-C4' energy: -25.636 flat angles P-C4'-P energy: -19.243 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: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -382.325703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.325703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.325703 (E_RNA) where: Base-Base interactions energy: -260.383 where: short stacking energy: -119.014 Base-Backbone interact. energy: -0.227 local terms energy: -121.715427 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -14.953 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: 3, replica: 7 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -382.802534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.802534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.802534 (E_RNA) where: Base-Base interactions energy: -264.353 where: short stacking energy: -123.295 Base-Backbone interact. energy: -0.008 local terms energy: -118.442038 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -361.563583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.563583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.563583 (E_RNA) where: Base-Base interactions energy: -241.915 where: short stacking energy: -108.575 Base-Backbone interact. energy: -0.111 local terms energy: -119.537544 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -17.384 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -35.132 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: 5, replica: 1 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -335.300806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.300806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.300806 (E_RNA) where: Base-Base interactions energy: -220.488 where: short stacking energy: -93.475 Base-Backbone interact. energy: -0.022 local terms energy: -114.791359 where: bonds (distance) C4'-P energy: -20.880 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -21.200 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -324.275461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.275461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.275461 (E_RNA) where: Base-Base interactions energy: -222.288 where: short stacking energy: -92.416 Base-Backbone interact. energy: -1.146 local terms energy: -100.841957 where: bonds (distance) C4'-P energy: -17.925 bonds (distance) P-C4' energy: -24.181 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -25.412 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -267.564064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.564064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.564064 (E_RNA) where: Base-Base interactions energy: -181.330 where: short stacking energy: -72.613 Base-Backbone interact. energy: -0.649 local terms energy: -85.584875 where: bonds (distance) C4'-P energy: -18.603 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -19.579 flat angles P-C4'-P energy: -8.429 tors. eta vs tors. theta energy: -16.418 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: 2 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -184.843172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.843172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.843172 (E_RNA) where: Base-Base interactions energy: -105.164 where: short stacking energy: -53.875 Base-Backbone interact. energy: -0.215 local terms energy: -79.463664 where: bonds (distance) C4'-P energy: -14.627 bonds (distance) P-C4' energy: -15.593 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -12.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -119.109607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.109607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.109607 (E_RNA) where: Base-Base interactions energy: -45.217 where: short stacking energy: -41.901 Base-Backbone interact. energy: -0.013 local terms energy: -73.879596 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -11.582 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -1.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -101.002962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.002962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.002962 (E_RNA) where: Base-Base interactions energy: -31.288 where: short stacking energy: -20.764 Base-Backbone interact. energy: -1.714 local terms energy: -68.000297 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -16.589 flat angles C4'-P-C4' energy: -16.171 flat angles P-C4'-P energy: -15.341 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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -392.609028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.609028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.609028 (E_RNA) where: Base-Base interactions energy: -264.253 where: short stacking energy: -117.495 Base-Backbone interact. energy: -0.156 local terms energy: -128.199721 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -24.233 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -37.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -393.569836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.569836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.569836 (E_RNA) where: Base-Base interactions energy: -266.124 where: short stacking energy: -121.935 Base-Backbone interact. energy: -0.150 local terms energy: -127.296148 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -23.102 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -37.932 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: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -375.693422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.693422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.693422 (E_RNA) where: Base-Base interactions energy: -256.504 where: short stacking energy: -109.199 Base-Backbone interact. energy: -0.005 local terms energy: -119.183735 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -18.524 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: 398 Temperature: 1.050000 Total energy: -383.092989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.092989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.092989 (E_RNA) where: Base-Base interactions energy: -258.703 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.001 local terms energy: -124.388652 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -25.932 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -35.687 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: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -322.958016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.958016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.958016 (E_RNA) where: Base-Base interactions energy: -216.394 where: short stacking energy: -93.678 Base-Backbone interact. energy: -1.746 local terms energy: -104.818563 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -17.781 flat angles P-C4'-P energy: -13.389 tors. eta vs tors. theta energy: -27.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -342.337732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.337732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.337732 (E_RNA) where: Base-Base interactions energy: -230.839 where: short stacking energy: -97.279 Base-Backbone interact. energy: -0.217 local terms energy: -111.281776 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -15.944 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -268.478199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.478199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.478199 (E_RNA) where: Base-Base interactions energy: -168.355 where: short stacking energy: -75.481 Base-Backbone interact. energy: -0.186 local terms energy: -99.936866 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -19.277 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -193.900050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.900050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.900050 (E_RNA) where: Base-Base interactions energy: -116.639 where: short stacking energy: -63.217 Base-Backbone interact. energy: 2.045 local terms energy: -79.306437 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -19.081 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -10.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -119.575645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.575645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.575645 (E_RNA) where: Base-Base interactions energy: -41.962 where: short stacking energy: -41.468 Base-Backbone interact. energy: -0.267 local terms energy: -77.346951 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -19.773 flat angles C4'-P-C4' energy: -13.395 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -96.652389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.652389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.652389 (E_RNA) where: Base-Base interactions energy: -23.308 where: short stacking energy: -23.169 Base-Backbone interact. energy: -1.041 local terms energy: -72.303215 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -10.080 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: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -389.788919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.788919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.788919 (E_RNA) where: Base-Base interactions energy: -266.662 where: short stacking energy: -113.470 Base-Backbone interact. energy: -0.051 local terms energy: -123.075528 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -19.624 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -32.762 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: 399 Temperature: 0.950000 Total energy: -393.637171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.637171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.637171 (E_RNA) where: Base-Base interactions energy: -268.859 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.296 local terms energy: -124.482223 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -25.683 flat angles P-C4'-P energy: -13.133 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -376.110766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.110766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.110766 (E_RNA) where: Base-Base interactions energy: -255.691 where: short stacking energy: -116.217 Base-Backbone interact. energy: 0.315 local terms energy: -120.735337 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -33.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -366.745006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.745006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.745006 (E_RNA) where: Base-Base interactions energy: -246.706 where: short stacking energy: -107.289 Base-Backbone interact. energy: -0.156 local terms energy: -119.882260 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -19.707 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: 5, replica: 3 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -326.886976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.886976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.886976 (E_RNA) where: Base-Base interactions energy: -232.351 where: short stacking energy: -81.197 Base-Backbone interact. energy: -0.242 local terms energy: -94.293781 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -6.246 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.318 tors. eta vs tors. theta energy: -25.338 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: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -334.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.506934 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -97.268 Base-Backbone interact. energy: -1.286 local terms energy: -114.220739 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -28.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -300.522362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.522362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.522362 (E_RNA) where: Base-Base interactions energy: -202.727 where: short stacking energy: -92.387 Base-Backbone interact. energy: -0.332 local terms energy: -97.462881 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -19.710 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -27.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -184.545258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.545258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.545258 (E_RNA) where: Base-Base interactions energy: -105.754 where: short stacking energy: -63.907 Base-Backbone interact. energy: -0.226 local terms energy: -78.566103 where: bonds (distance) C4'-P energy: -17.801 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.674 tors. eta vs tors. theta energy: -9.634 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: 8 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -120.781990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.781990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.781990 (E_RNA) where: Base-Base interactions energy: -40.883 where: short stacking energy: -40.883 Base-Backbone interact. energy: -0.319 local terms energy: -79.579571 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -13.346 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -112.929316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.929316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.929316 (E_RNA) where: Base-Base interactions energy: -38.490 where: short stacking energy: -35.127 Base-Backbone interact. energy: 0.178 local terms energy: -74.616991 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -22.733 flat angles C4'-P-C4' energy: -13.105 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: -2.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -395.057495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.057495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.057495 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.000 local terms energy: -130.126637 where: bonds (distance) C4'-P energy: -20.139 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -35.599 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: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -384.814868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.814868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.814868 (E_RNA) where: Base-Base interactions energy: -257.549 where: short stacking energy: -115.497 Base-Backbone interact. energy: -0.190 local terms energy: -127.076036 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -24.545 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -33.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -382.881205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.881205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.881205 (E_RNA) where: Base-Base interactions energy: -261.977 where: short stacking energy: -119.332 Base-Backbone interact. energy: 0.005 local terms energy: -120.908962 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -30.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -369.148010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.148010 (E_RNA) where: Base-Base interactions energy: -250.732 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.005 local terms energy: -118.411212 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -17.855 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -18.355 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: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -325.711976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.711976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.711976 (E_RNA) where: Base-Base interactions energy: -209.166 where: short stacking energy: -84.559 Base-Backbone interact. energy: -0.207 local terms energy: -116.338861 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -17.074 tors. eta vs tors. theta energy: -26.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -327.787478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.787478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.787478 (E_RNA) where: Base-Base interactions energy: -216.098 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.216 local terms energy: -111.472865 where: bonds (distance) C4'-P energy: -22.043 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -21.320 flat angles P-C4'-P energy: -16.932 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: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -316.382263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.382263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.382263 (E_RNA) where: Base-Base interactions energy: -219.067 where: short stacking energy: -87.544 Base-Backbone interact. energy: -0.044 local terms energy: -97.271219 where: bonds (distance) C4'-P energy: -10.864 bonds (distance) P-C4' energy: -22.439 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -29.558 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: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -177.138161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.138161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.138161 (E_RNA) where: Base-Base interactions energy: -112.054 where: short stacking energy: -66.993 Base-Backbone interact. energy: -0.518 local terms energy: -64.566332 where: bonds (distance) C4'-P energy: -17.227 bonds (distance) P-C4' energy: -11.107 flat angles C4'-P-C4' energy: -14.557 flat angles P-C4'-P energy: -9.672 tors. eta vs tors. theta energy: -12.003 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: 9, replica: 6 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -119.221121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.221121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.221121 (E_RNA) where: Base-Base interactions energy: -42.673 where: short stacking energy: -42.192 Base-Backbone interact. energy: -1.476 local terms energy: -75.072374 where: bonds (distance) C4'-P energy: -14.452 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -9.901 tors. eta vs tors. theta energy: -5.426 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: 10, replica: 8 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -107.093292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.093292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.093292 (E_RNA) where: Base-Base interactions energy: -35.545 where: short stacking energy: -34.862 Base-Backbone interact. energy: 0.101 local terms energy: -71.649799 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -23.633 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: 1.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -400.751666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.751666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.751666 (E_RNA) where: Base-Base interactions energy: -271.294 where: short stacking energy: -124.067 Base-Backbone interact. energy: -0.097 local terms energy: -129.361269 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -22.852 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -33.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -396.500486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.500486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.500486 (E_RNA) where: Base-Base interactions energy: -262.811 where: short stacking energy: -120.144 Base-Backbone interact. energy: -0.658 local terms energy: -133.032050 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -39.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -369.926543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.926543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.926543 (E_RNA) where: Base-Base interactions energy: -249.508 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.142 local terms energy: -120.276546 where: bonds (distance) C4'-P energy: -23.941 bonds (distance) P-C4' energy: -16.877 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -374.282656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.282656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.282656 (E_RNA) where: Base-Base interactions energy: -255.003 where: short stacking energy: -110.218 Base-Backbone interact. energy: -0.056 local terms energy: -119.224554 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -34.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -335.534537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.534537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.534537 (E_RNA) where: Base-Base interactions energy: -236.169 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.324 local terms energy: -99.040590 where: bonds (distance) C4'-P energy: -11.693 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -28.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -293.764428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.764428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.764428 (E_RNA) where: Base-Base interactions energy: -189.885 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.113 local terms energy: -103.765667 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -17.108 tors. eta vs tors. theta energy: -24.370 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: 401 Temperature: 1.200000 Total energy: -283.503605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.503605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.503605 (E_RNA) where: Base-Base interactions energy: -191.554 where: short stacking energy: -81.814 Base-Backbone interact. energy: 0.344 local terms energy: -92.293117 where: bonds (distance) C4'-P energy: -21.937 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -8.783 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: -21.393 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: 6 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -119.380758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.380758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.380758 (E_RNA) where: Base-Base interactions energy: -35.579 where: short stacking energy: -28.618 Base-Backbone interact. energy: -0.370 local terms energy: -83.431826 where: bonds (distance) C4'-P energy: -18.331 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -24.519 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -5.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -123.081813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.081813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.081813 (E_RNA) where: Base-Base interactions energy: -46.986 where: short stacking energy: -36.266 Base-Backbone interact. energy: -0.682 local terms energy: -75.413865 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -14.782 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -0.584 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: 10, replica: 8 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -98.432424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.432424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.432424 (E_RNA) where: Base-Base interactions energy: -38.665 where: short stacking energy: -21.599 Base-Backbone interact. energy: -0.522 local terms energy: -59.244985 where: bonds (distance) C4'-P energy: -17.436 bonds (distance) P-C4' energy: -15.628 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -10.297 tors. eta vs tors. theta energy: 6.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -394.661454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.661454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.661454 (E_RNA) where: Base-Base interactions energy: -273.754 where: short stacking energy: -126.676 Base-Backbone interact. energy: -0.910 local terms energy: -119.997116 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -17.248 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: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -391.062836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062836 (E_RNA) where: Base-Base interactions energy: -261.345 where: short stacking energy: -119.685 Base-Backbone interact. energy: -0.339 local terms energy: -129.378578 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -36.437 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: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -380.625085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.625085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.625085 (E_RNA) where: Base-Base interactions energy: -256.940 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.312 local terms energy: -123.372637 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -36.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -365.898298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.898298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.898298 (E_RNA) where: Base-Base interactions energy: -241.053 where: short stacking energy: -100.735 Base-Backbone interact. energy: -0.005 local terms energy: -124.840341 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -19.264 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: 5, replica: 3 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -341.487422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.487422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.487422 (E_RNA) where: Base-Base interactions energy: -233.248 where: short stacking energy: -89.792 Base-Backbone interact. energy: -0.130 local terms energy: -108.109085 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -25.360 flat angles P-C4'-P energy: -14.877 tors. eta vs tors. theta energy: -26.895 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: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -359.441654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.441654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.441654 (E_RNA) where: Base-Base interactions energy: -247.518 where: short stacking energy: -110.885 Base-Backbone interact. energy: -0.284 local terms energy: -111.639975 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -22.220 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -32.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -266.335774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.335774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.335774 (E_RNA) where: Base-Base interactions energy: -172.567 where: short stacking energy: -72.875 Base-Backbone interact. energy: -1.091 local terms energy: -92.678075 where: bonds (distance) C4'-P energy: -19.811 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -19.262 flat angles P-C4'-P energy: -9.366 tors. eta vs tors. theta energy: -20.588 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: 6 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -125.380043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.380043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.380043 (E_RNA) where: Base-Base interactions energy: -36.632 where: short stacking energy: -36.632 Base-Backbone interact. energy: -0.198 local terms energy: -88.550200 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -18.005 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -11.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -114.956683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.956683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.956683 (E_RNA) where: Base-Base interactions energy: -50.554 where: short stacking energy: -45.036 Base-Backbone interact. energy: -0.093 local terms energy: -64.309411 where: bonds (distance) C4'-P energy: -10.520 bonds (distance) P-C4' energy: -14.823 flat angles C4'-P-C4' energy: -20.057 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -109.272370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.272370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.272370 (E_RNA) where: Base-Base interactions energy: -42.036 where: short stacking energy: -35.474 Base-Backbone interact. energy: -1.010 local terms energy: -66.226264 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -13.326 flat angles P-C4'-P energy: -2.082 tors. eta vs tors. theta energy: -4.681 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: 10 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -397.575085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.575085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.575085 (E_RNA) where: Base-Base interactions energy: -278.499 where: short stacking energy: -127.503 Base-Backbone interact. energy: -0.983 local terms energy: -118.093690 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -14.167 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -378.432643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.432643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.432643 (E_RNA) where: Base-Base interactions energy: -248.709 where: short stacking energy: -120.939 Base-Backbone interact. energy: -0.306 local terms energy: -129.417662 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -15.082 tors. eta vs tors. theta energy: -38.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -379.022851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.022851 (E_RNA) where: Base-Base interactions energy: -253.567 where: short stacking energy: -110.264 Base-Backbone interact. energy: -0.343 local terms energy: -125.112398 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.883 flat angles C4'-P-C4' energy: -27.738 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -36.988 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: 403 Temperature: 1.050000 Total energy: -362.867363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.867363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.867363 (E_RNA) where: Base-Base interactions energy: -246.134 where: short stacking energy: -106.667 Base-Backbone interact. energy: -0.060 local terms energy: -116.673970 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -17.293 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: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -354.507168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.507168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.507168 (E_RNA) where: Base-Base interactions energy: -235.679 where: short stacking energy: -103.049 Base-Backbone interact. energy: -0.007 local terms energy: -118.820408 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.621 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -32.632 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: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -354.156924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.156924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.156924 (E_RNA) where: Base-Base interactions energy: -239.466 where: short stacking energy: -106.202 Base-Backbone interact. energy: -0.597 local terms energy: -114.093805 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.568 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -234.477937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.477937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.477937 (E_RNA) where: Base-Base interactions energy: -158.260 where: short stacking energy: -68.112 Base-Backbone interact. energy: -1.615 local terms energy: -74.603606 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -8.873 tors. eta vs tors. theta energy: -8.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -116.193618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.193618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.193618 (E_RNA) where: Base-Base interactions energy: -42.016 where: short stacking energy: -40.081 Base-Backbone interact. energy: 1.542 local terms energy: -75.719475 where: bonds (distance) C4'-P energy: -14.187 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -19.574 flat angles P-C4'-P energy: -14.664 tors. eta vs tors. theta energy: -5.110 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: 6 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -108.961430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.961430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.961430 (E_RNA) where: Base-Base interactions energy: -41.922 where: short stacking energy: -31.910 Base-Backbone interact. energy: -0.528 local terms energy: -66.511789 where: bonds (distance) C4'-P energy: -19.025 bonds (distance) P-C4' energy: -22.080 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -8.718 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -102.501613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.501613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.501613 (E_RNA) where: Base-Base interactions energy: -27.137 where: short stacking energy: -27.137 Base-Backbone interact. energy: -0.245 local terms energy: -75.119631 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -18.260 flat angles P-C4'-P energy: -13.115 tors. eta vs tors. theta energy: -4.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -374.438887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.438887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.438887 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.402 local terms energy: -120.545777 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -20.724 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -33.707 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: 2, replica: 4 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -378.873455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.873455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.873455 (E_RNA) where: Base-Base interactions energy: -260.109 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.004 local terms energy: -118.760384 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.569 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: 3, replica: 9 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -373.179738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.179738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.179738 (E_RNA) where: Base-Base interactions energy: -263.127 where: short stacking energy: -118.401 Base-Backbone interact. energy: 0.155 local terms energy: -110.208200 where: bonds (distance) C4'-P energy: -10.221 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -20.147 flat angles P-C4'-P energy: -19.779 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: 4, replica: 7 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -362.717748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.717748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.717748 (E_RNA) where: Base-Base interactions energy: -244.061 where: short stacking energy: -115.873 Base-Backbone interact. energy: -0.065 local terms energy: -118.591110 where: bonds (distance) C4'-P energy: -17.719 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -15.690 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -334.409195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.409195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.409195 (E_RNA) where: Base-Base interactions energy: -229.921 where: short stacking energy: -105.420 Base-Backbone interact. energy: -0.075 local terms energy: -104.413164 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -21.385 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -31.238 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: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -350.202676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.202676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.202676 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.365 local terms energy: -111.453430 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -14.603 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -248.573138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.573138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.573138 (E_RNA) where: Base-Base interactions energy: -159.372 where: short stacking energy: -78.010 Base-Backbone interact. energy: -0.915 local terms energy: -88.285905 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.645 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -6.925 tors. eta vs tors. theta energy: -16.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -118.931714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.931714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.931714 (E_RNA) where: Base-Base interactions energy: -48.243 where: short stacking energy: -47.355 Base-Backbone interact. energy: -0.108 local terms energy: -70.580010 where: bonds (distance) C4'-P energy: -13.848 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -22.118 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -117.131021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.131021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.131021 (E_RNA) where: Base-Base interactions energy: -30.604 where: short stacking energy: -30.304 Base-Backbone interact. energy: -0.351 local terms energy: -86.176224 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -2.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -113.362729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.362729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.362729 (E_RNA) where: Base-Base interactions energy: -35.574 where: short stacking energy: -30.813 Base-Backbone interact. energy: 0.062 local terms energy: -77.850822 where: bonds (distance) C4'-P energy: -17.386 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -2.559 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: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -387.665625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.665625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665625 (E_RNA) where: Base-Base interactions energy: -273.390 where: short stacking energy: -122.313 Base-Backbone interact. energy: -0.659 local terms energy: -113.617338 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -16.725 tors. eta vs tors. theta energy: -35.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -393.942703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.942703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.942703 (E_RNA) where: Base-Base interactions energy: -265.846 where: short stacking energy: -115.407 Base-Backbone interact. energy: -0.080 local terms energy: -128.017039 where: bonds (distance) C4'-P energy: -22.515 bonds (distance) P-C4' energy: -19.939 flat angles C4'-P-C4' energy: -26.870 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -381.295480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.295480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.295480 (E_RNA) where: Base-Base interactions energy: -260.208 where: short stacking energy: -113.824 Base-Backbone interact. energy: -0.001 local terms energy: -121.086167 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -35.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -368.829841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.829841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.829841 (E_RNA) where: Base-Base interactions energy: -255.342 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.152 local terms energy: -113.335143 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -19.838 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -14.646 tors. eta vs tors. theta energy: -36.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -341.747276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.747276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.747276 (E_RNA) where: Base-Base interactions energy: -228.098 where: short stacking energy: -96.263 Base-Backbone interact. energy: -0.425 local terms energy: -113.224372 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.240 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -31.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -327.831648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831648 (E_RNA) where: Base-Base interactions energy: -224.863 where: short stacking energy: -91.171 Base-Backbone interact. energy: -0.160 local terms energy: -102.808473 where: bonds (distance) C4'-P energy: -15.084 bonds (distance) P-C4' energy: -20.547 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -24.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -240.976690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.976690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.976690 (E_RNA) where: Base-Base interactions energy: -164.431 where: short stacking energy: -75.568 Base-Backbone interact. energy: -0.255 local terms energy: -76.289785 where: bonds (distance) C4'-P energy: -14.796 bonds (distance) P-C4' energy: -14.627 flat angles C4'-P-C4' energy: -19.169 flat angles P-C4'-P energy: -10.979 tors. eta vs tors. theta energy: -16.718 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: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -137.035635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.035635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.035635 (E_RNA) where: Base-Base interactions energy: -58.928 where: short stacking energy: -40.970 Base-Backbone interact. energy: 0.164 local terms energy: -78.271942 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -9.115 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: 2 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -132.456401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.456401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.456401 (E_RNA) where: Base-Base interactions energy: -57.560 where: short stacking energy: -43.559 Base-Backbone interact. energy: -0.291 local terms energy: -74.605566 where: bonds (distance) C4'-P energy: -20.717 bonds (distance) P-C4' energy: -19.391 flat angles C4'-P-C4' energy: -15.143 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -4.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -105.189243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.189243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.189243 (E_RNA) where: Base-Base interactions energy: -35.835 where: short stacking energy: -34.912 Base-Backbone interact. energy: 0.127 local terms energy: -69.481902 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -15.423 flat angles C4'-P-C4' energy: -16.824 flat angles P-C4'-P energy: -15.537 tors. eta vs tors. theta energy: -3.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -389.701149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.701149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.701149 (E_RNA) where: Base-Base interactions energy: -259.956 where: short stacking energy: -120.716 Base-Backbone interact. energy: -0.074 local terms energy: -129.671439 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -27.462 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -35.228 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: 406 Temperature: 0.950000 Total energy: -383.851703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.851703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.851703 (E_RNA) where: Base-Base interactions energy: -259.624 where: short stacking energy: -114.520 Base-Backbone interact. energy: -0.101 local terms energy: -124.126804 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -17.029 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: 3, replica: 7 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -373.416239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.416239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.416239 (E_RNA) where: Base-Base interactions energy: -251.759 where: short stacking energy: -114.735 Base-Backbone interact. energy: -0.387 local terms energy: -121.269569 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -19.028 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: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -376.835184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.835184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.835184 (E_RNA) where: Base-Base interactions energy: -262.193 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.792 local terms energy: -113.849672 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -16.431 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -37.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -319.476435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.476435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.476435 (E_RNA) where: Base-Base interactions energy: -208.990 where: short stacking energy: -96.639 Base-Backbone interact. energy: 0.198 local terms energy: -110.683913 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -16.412 tors. eta vs tors. theta energy: -30.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -315.113921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.113921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.113921 (E_RNA) where: Base-Base interactions energy: -209.114 where: short stacking energy: -89.107 Base-Backbone interact. energy: -0.246 local terms energy: -105.753818 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -23.269 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -21.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -127.740817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.740817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.740817 (E_RNA) where: Base-Base interactions energy: -51.720 where: short stacking energy: -45.421 Base-Backbone interact. energy: -0.251 local terms energy: -75.770073 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -18.301 flat angles P-C4'-P energy: -8.551 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: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -264.359495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.359495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.359495 (E_RNA) where: Base-Base interactions energy: -161.983 where: short stacking energy: -62.020 Base-Backbone interact. energy: -0.077 local terms energy: -102.299551 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -25.492 flat angles C4'-P-C4' energy: -18.242 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -20.958 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: 406 Temperature: 1.300000 Total energy: -114.094780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.094780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.094780 (E_RNA) where: Base-Base interactions energy: -40.466 where: short stacking energy: -34.063 Base-Backbone interact. energy: -0.837 local terms energy: -72.792383 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -19.524 flat angles P-C4'-P energy: -11.854 tors. eta vs tors. theta energy: 0.286 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: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -108.188027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.188027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.188027 (E_RNA) where: Base-Base interactions energy: -37.577 where: short stacking energy: -30.337 Base-Backbone interact. energy: -0.219 local terms energy: -70.391652 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -25.828 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -5.283 tors. eta vs tors. theta energy: 2.321 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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -403.417121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.417121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.417121 (E_RNA) where: Base-Base interactions energy: -273.436 where: short stacking energy: -130.470 Base-Backbone interact. energy: -0.628 local terms energy: -129.353208 where: bonds (distance) C4'-P energy: -23.245 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -386.075188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.075188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.075188 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -120.012 Base-Backbone interact. energy: -0.358 local terms energy: -118.799346 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -15.024 tors. eta vs tors. theta energy: -35.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -383.982938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.982938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.982938 (E_RNA) where: Base-Base interactions energy: -260.206 where: short stacking energy: -111.300 Base-Backbone interact. energy: -0.100 local terms energy: -123.677465 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -17.913 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -377.057438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.057438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.057438 (E_RNA) where: Base-Base interactions energy: -261.247 where: short stacking energy: -118.653 Base-Backbone interact. energy: -1.130 local terms energy: -114.680203 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -18.986 flat angles C4'-P-C4' energy: -25.037 flat angles P-C4'-P energy: -13.653 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -330.556692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.556692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.556692 (E_RNA) where: Base-Base interactions energy: -223.565 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.079 local terms energy: -106.911972 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -20.732 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -328.597487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.597487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.597487 (E_RNA) where: Base-Base interactions energy: -219.775 where: short stacking energy: -91.695 Base-Backbone interact. energy: -0.000 local terms energy: -108.821886 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -19.978 tors. eta vs tors. theta energy: -32.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -124.452664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.452664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.452664 (E_RNA) where: Base-Base interactions energy: -59.533 where: short stacking energy: -46.260 Base-Backbone interact. energy: -0.372 local terms energy: -64.547282 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -18.041 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -1.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -245.952146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.952146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.952146 (E_RNA) where: Base-Base interactions energy: -156.455 where: short stacking energy: -70.658 Base-Backbone interact. energy: -0.544 local terms energy: -88.953489 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -15.137 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -16.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -121.909307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.909307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.909307 (E_RNA) where: Base-Base interactions energy: -57.567 where: short stacking energy: -53.380 Base-Backbone interact. energy: -0.044 local terms energy: -64.298077 where: bonds (distance) C4'-P energy: -10.886 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -7.695 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -10.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -101.502703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.502703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.502703 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -36.110 Base-Backbone interact. energy: -0.547 local terms energy: -59.565104 where: bonds (distance) C4'-P energy: -14.032 bonds (distance) P-C4' energy: -20.666 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: 2.665 tors. eta vs tors. theta energy: -6.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -395.544310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.544310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.544310 (E_RNA) where: Base-Base interactions energy: -271.312 where: short stacking energy: -118.069 Base-Backbone interact. energy: -0.001 local terms energy: -124.231597 where: bonds (distance) C4'-P energy: -14.474 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -379.298569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.298569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.298569 (E_RNA) where: Base-Base interactions energy: -251.999 where: short stacking energy: -119.547 Base-Backbone interact. energy: -0.157 local terms energy: -127.142728 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -34.429 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: 3, replica: 10 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -380.952442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.952442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.952442 (E_RNA) where: Base-Base interactions energy: -263.527 where: short stacking energy: -110.584 Base-Backbone interact. energy: 0.014 local terms energy: -117.439828 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -19.267 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: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -369.732661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.732661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.732661 (E_RNA) where: Base-Base interactions energy: -257.059 where: short stacking energy: -113.857 Base-Backbone interact. energy: -0.217 local terms energy: -112.456279 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -22.214 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -10.533 tors. eta vs tors. theta energy: -33.615 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: 1 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -342.578265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.578265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.578265 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -108.220 Base-Backbone interact. energy: -0.008 local terms energy: -109.727393 where: bonds (distance) C4'-P energy: -19.010 bonds (distance) P-C4' energy: -19.520 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -32.187 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: 6, replica: 3 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -322.206346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.206346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.206346 (E_RNA) where: Base-Base interactions energy: -209.002 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.673 local terms energy: -112.531284 where: bonds (distance) C4'-P energy: -25.070 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -24.852 flat angles P-C4'-P energy: -15.522 tors. eta vs tors. theta energy: -29.275 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -265.123725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.123725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.123725 (E_RNA) where: Base-Base interactions energy: -173.840 where: short stacking energy: -73.545 Base-Backbone interact. energy: -0.335 local terms energy: -90.948856 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -10.958 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -24.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -129.630562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.630562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.630562 (E_RNA) where: Base-Base interactions energy: -55.461 where: short stacking energy: -32.601 Base-Backbone interact. energy: -0.930 local terms energy: -73.239613 where: bonds (distance) C4'-P energy: -16.098 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -15.649 flat angles P-C4'-P energy: -14.864 tors. eta vs tors. theta energy: -1.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -111.931579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.931579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.931579 (E_RNA) where: Base-Base interactions energy: -40.780 where: short stacking energy: -37.232 Base-Backbone interact. energy: 0.457 local terms energy: -71.608519 where: bonds (distance) C4'-P energy: -13.837 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: 0.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -106.444189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.444189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.444189 (E_RNA) where: Base-Base interactions energy: -38.048 where: short stacking energy: -31.931 Base-Backbone interact. energy: -0.084 local terms energy: -68.312700 where: bonds (distance) C4'-P energy: -17.528 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -15.997 flat angles P-C4'-P energy: -11.152 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: 1, replica: 7 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -400.152030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.152030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.152030 (E_RNA) where: Base-Base interactions energy: -269.197 where: short stacking energy: -115.391 Base-Backbone interact. energy: -0.094 local terms energy: -130.861767 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -21.381 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: 2, replica: 9 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -382.395981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395981 (E_RNA) where: Base-Base interactions energy: -256.908 where: short stacking energy: -114.129 Base-Backbone interact. energy: -0.046 local terms energy: -125.441251 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -368.020131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.020131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.020131 (E_RNA) where: Base-Base interactions energy: -249.273 where: short stacking energy: -108.219 Base-Backbone interact. energy: -0.171 local terms energy: -118.576503 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -24.415 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -377.578362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.578362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.578362 (E_RNA) where: Base-Base interactions energy: -255.469 where: short stacking energy: -116.377 Base-Backbone interact. energy: -0.011 local terms energy: -122.098646 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -37.132 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: 5, replica: 1 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -357.377212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.377212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.377212 (E_RNA) where: Base-Base interactions energy: -239.351 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.102 local terms energy: -117.924254 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -16.038 tors. eta vs tors. theta energy: -33.173 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: 3 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -327.292107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.292107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.292107 (E_RNA) where: Base-Base interactions energy: -226.097 where: short stacking energy: -85.710 Base-Backbone interact. energy: -0.009 local terms energy: -101.185937 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -23.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -273.515917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.515917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.515917 (E_RNA) where: Base-Base interactions energy: -175.896 where: short stacking energy: -86.296 Base-Backbone interact. energy: -0.135 local terms energy: -97.484256 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -17.392 flat angles C4'-P-C4' energy: -23.230 flat angles P-C4'-P energy: -16.761 tors. eta vs tors. theta energy: -22.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -123.298610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.298610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.298610 (E_RNA) where: Base-Base interactions energy: -44.474 where: short stacking energy: -35.457 Base-Backbone interact. energy: -0.249 local terms energy: -78.575901 where: bonds (distance) C4'-P energy: -15.756 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -0.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -120.178803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.178803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.178803 (E_RNA) where: Base-Base interactions energy: -56.812 where: short stacking energy: -23.554 Base-Backbone interact. energy: 0.032 local terms energy: -63.398235 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -20.276 flat angles C4'-P-C4' energy: -18.366 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: 8.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -110.949894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.949894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.949894 (E_RNA) where: Base-Base interactions energy: -48.940 where: short stacking energy: -28.190 Base-Backbone interact. energy: -0.177 local terms energy: -61.832761 where: bonds (distance) C4'-P energy: -13.443 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -17.321 flat angles P-C4'-P energy: -9.736 tors. eta vs tors. theta energy: 0.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -389.529000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.529000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.529000 (E_RNA) where: Base-Base interactions energy: -262.349 where: short stacking energy: -115.744 Base-Backbone interact. energy: -0.683 local terms energy: -126.497546 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -34.955 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: 7 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -380.890888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.890888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.890888 (E_RNA) where: Base-Base interactions energy: -262.043 where: short stacking energy: -117.298 Base-Backbone interact. energy: -0.003 local terms energy: -118.844451 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -33.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -373.675829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.675829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.675829 (E_RNA) where: Base-Base interactions energy: -251.983 where: short stacking energy: -113.466 Base-Backbone interact. energy: -0.102 local terms energy: -121.590802 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -34.689 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: 10 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -388.943354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.943354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.943354 (E_RNA) where: Base-Base interactions energy: -264.947 where: short stacking energy: -118.784 Base-Backbone interact. energy: -0.007 local terms energy: -123.989144 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -18.118 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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -339.148148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.148148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.148148 (E_RNA) where: Base-Base interactions energy: -227.411 where: short stacking energy: -96.361 Base-Backbone interact. energy: -0.331 local terms energy: -111.406222 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -22.340 flat angles P-C4'-P energy: -10.987 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: 1 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -347.862255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.862255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.862255 (E_RNA) where: Base-Base interactions energy: -249.811 where: short stacking energy: -104.318 Base-Backbone interact. energy: -0.314 local terms energy: -97.737559 where: bonds (distance) C4'-P energy: -11.183 bonds (distance) P-C4' energy: -13.116 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -301.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.566301 (E_RNA) where: Base-Base interactions energy: -197.230 where: short stacking energy: -86.193 Base-Backbone interact. energy: -0.082 local terms energy: -104.254346 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -17.557 flat angles C4'-P-C4' energy: -24.159 flat angles P-C4'-P energy: -16.138 tors. eta vs tors. theta energy: -29.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -125.762713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.762713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.762713 (E_RNA) where: Base-Base interactions energy: -42.364 where: short stacking energy: -40.469 Base-Backbone interact. energy: -0.290 local terms energy: -83.108390 where: bonds (distance) C4'-P energy: -17.846 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -13.507 tors. eta vs tors. theta energy: -4.714 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: 6 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -105.628383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.628383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.628383 (E_RNA) where: Base-Base interactions energy: -32.640 where: short stacking energy: -29.890 Base-Backbone interact. energy: -0.276 local terms energy: -72.712042 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -17.755 flat angles C4'-P-C4' energy: -12.941 flat angles P-C4'-P energy: -14.806 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -117.492160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.492160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.492160 (E_RNA) where: Base-Base interactions energy: -45.321 where: short stacking energy: -35.365 Base-Backbone interact. energy: -1.490 local terms energy: -70.681096 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -16.381 flat angles P-C4'-P energy: -12.638 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: 9 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -385.990597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.990597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.990597 (E_RNA) where: Base-Base interactions energy: -271.211 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.614 local terms energy: -114.165570 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -14.309 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -14.924 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: 2, replica: 7 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -392.005381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.005381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.005381 (E_RNA) where: Base-Base interactions energy: -266.430 where: short stacking energy: -129.154 Base-Backbone interact. energy: -0.087 local terms energy: -125.488403 where: bonds (distance) C4'-P energy: -20.623 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -37.361 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -381.827614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.827614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.827614 (E_RNA) where: Base-Base interactions energy: -258.253 where: short stacking energy: -115.822 Base-Backbone interact. energy: -0.603 local terms energy: -122.971790 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -20.966 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -38.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -361.705664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.705664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.705664 (E_RNA) where: Base-Base interactions energy: -252.142 where: short stacking energy: -116.011 Base-Backbone interact. energy: -0.011 local terms energy: -109.552062 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -21.424 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -343.420286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.420286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.420286 (E_RNA) where: Base-Base interactions energy: -234.759 where: short stacking energy: -103.866 Base-Backbone interact. energy: -0.297 local terms energy: -108.364309 where: bonds (distance) C4'-P energy: -17.564 bonds (distance) P-C4' energy: -17.748 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -357.522522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.522522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.522522 (E_RNA) where: Base-Base interactions energy: -249.971 where: short stacking energy: -112.374 Base-Backbone interact. energy: -0.133 local terms energy: -107.419200 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -13.259 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -287.162987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.162987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.162987 (E_RNA) where: Base-Base interactions energy: -185.506 where: short stacking energy: -91.638 Base-Backbone interact. energy: -0.407 local terms energy: -101.250023 where: bonds (distance) C4'-P energy: -17.138 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -118.880288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.880288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.880288 (E_RNA) where: Base-Base interactions energy: -51.130 where: short stacking energy: -42.045 Base-Backbone interact. energy: -0.916 local terms energy: -66.833678 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -9.365 flat angles P-C4'-P energy: -8.610 tors. eta vs tors. theta energy: -8.743 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: 6 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -111.487353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.487353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.487353 (E_RNA) where: Base-Base interactions energy: -39.065 where: short stacking energy: -34.421 Base-Backbone interact. energy: -0.898 local terms energy: -71.523567 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -16.900 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -118.014924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.014924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.014924 (E_RNA) where: Base-Base interactions energy: -51.150 where: short stacking energy: -49.903 Base-Backbone interact. energy: 0.495 local terms energy: -67.359761 where: bonds (distance) C4'-P energy: -15.118 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -6.185 tors. eta vs tors. theta energy: -7.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -400.715365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.715365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.715365 (E_RNA) where: Base-Base interactions energy: -278.972 where: short stacking energy: -123.751 Base-Backbone interact. energy: -0.000 local terms energy: -121.743068 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -20.783 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: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -392.154250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.154250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.154250 (E_RNA) where: Base-Base interactions energy: -258.957 where: short stacking energy: -122.686 Base-Backbone interact. energy: -0.276 local terms energy: -132.920504 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -379.958926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.958926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.958926 (E_RNA) where: Base-Base interactions energy: -255.619 where: short stacking energy: -110.883 Base-Backbone interact. energy: -2.858 local terms energy: -121.482484 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -354.454424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.454424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.454424 (E_RNA) where: Base-Base interactions energy: -243.705 where: short stacking energy: -101.810 Base-Backbone interact. energy: -0.181 local terms energy: -110.568251 where: bonds (distance) C4'-P energy: -25.157 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -16.722 tors. eta vs tors. theta energy: -28.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -362.722734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.722734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.722734 (E_RNA) where: Base-Base interactions energy: -251.221 where: short stacking energy: -109.256 Base-Backbone interact. energy: -0.383 local terms energy: -111.118940 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -16.723 flat angles C4'-P-C4' energy: -24.644 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -337.609781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.609781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.609781 (E_RNA) where: Base-Base interactions energy: -240.184 where: short stacking energy: -98.685 Base-Backbone interact. energy: -0.788 local terms energy: -96.637526 where: bonds (distance) C4'-P energy: -14.050 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.981 tors. eta vs tors. theta energy: -25.239 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: 412 Temperature: 1.200000 Total energy: -282.746572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.746572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.746572 (E_RNA) where: Base-Base interactions energy: -184.411 where: short stacking energy: -69.483 Base-Backbone interact. energy: -0.280 local terms energy: -98.055916 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -16.591 flat angles C4'-P-C4' energy: -27.343 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -14.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -116.054885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.054885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.054885 (E_RNA) where: Base-Base interactions energy: -49.898 where: short stacking energy: -41.744 Base-Backbone interact. energy: 0.170 local terms energy: -66.327372 where: bonds (distance) C4'-P energy: -15.588 bonds (distance) P-C4' energy: -15.693 flat angles C4'-P-C4' energy: -19.064 flat angles P-C4'-P energy: -12.466 tors. eta vs tors. theta energy: -3.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -119.635600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.635600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.635600 (E_RNA) where: Base-Base interactions energy: -45.465 where: short stacking energy: -31.926 Base-Backbone interact. energy: -1.684 local terms energy: -72.486140 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -13.517 flat angles P-C4'-P energy: -13.908 tors. eta vs tors. theta energy: -3.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -105.427200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.427200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.427200 (E_RNA) where: Base-Base interactions energy: -25.345 where: short stacking energy: -25.345 Base-Backbone interact. energy: 0.061 local terms energy: -80.143270 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -21.345 flat angles C4'-P-C4' energy: -18.044 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -396.742475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.742475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.742475 (E_RNA) where: Base-Base interactions energy: -269.839 where: short stacking energy: -127.038 Base-Backbone interact. energy: -0.009 local terms energy: -126.894100 where: bonds (distance) C4'-P energy: -20.918 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -34.883 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: 4 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -380.925491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.925491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.925491 (E_RNA) where: Base-Base interactions energy: -254.846 where: short stacking energy: -106.042 Base-Backbone interact. energy: -0.000 local terms energy: -126.078950 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.897 tors. eta vs tors. theta energy: -37.555 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: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -377.285462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.285462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.285462 (E_RNA) where: Base-Base interactions energy: -259.964 where: short stacking energy: -116.269 Base-Backbone interact. energy: -0.010 local terms energy: -117.311393 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -17.053 flat angles C4'-P-C4' energy: -24.495 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -362.997307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.997307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.997307 (E_RNA) where: Base-Base interactions energy: -248.834 where: short stacking energy: -105.503 Base-Backbone interact. energy: -0.729 local terms energy: -113.433538 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -21.884 flat angles P-C4'-P energy: -12.079 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: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -355.704219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.704219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.704219 (E_RNA) where: Base-Base interactions energy: -240.765 where: short stacking energy: -105.151 Base-Backbone interact. energy: -0.002 local terms energy: -114.937383 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -23.012 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -33.614 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: 413 Temperature: 1.150000 Total energy: -284.770307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.770307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.770307 (E_RNA) where: Base-Base interactions energy: -186.714 where: short stacking energy: -69.866 Base-Backbone interact. energy: -0.475 local terms energy: -97.581359 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -15.140 tors. eta vs tors. theta energy: -17.626 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: 7, replica: 3 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -316.095915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.095915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.095915 (E_RNA) where: Base-Base interactions energy: -217.197 where: short stacking energy: -84.628 Base-Backbone interact. energy: -0.113 local terms energy: -98.785559 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -130.402023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.402023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.402023 (E_RNA) where: Base-Base interactions energy: -46.078 where: short stacking energy: -37.659 Base-Backbone interact. energy: -0.030 local terms energy: -84.293953 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -24.217 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -10.586 tors. eta vs tors. theta energy: -6.421 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: 8 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -112.290817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.290817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.290817 (E_RNA) where: Base-Base interactions energy: -35.776 where: short stacking energy: -35.776 Base-Backbone interact. energy: -0.108 local terms energy: -76.407097 where: bonds (distance) C4'-P energy: -16.572 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -6.469 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: 10, replica: 6 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -105.552563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.552563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.552563 (E_RNA) where: Base-Base interactions energy: -45.628 where: short stacking energy: -35.655 Base-Backbone interact. energy: -0.385 local terms energy: -59.538899 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -5.565 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: 4 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -380.841075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.841075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.841075 (E_RNA) where: Base-Base interactions energy: -258.484 where: short stacking energy: -115.179 Base-Backbone interact. energy: -0.292 local terms energy: -122.064752 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -33.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -382.395690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395690 (E_RNA) where: Base-Base interactions energy: -266.118 where: short stacking energy: -121.747 Base-Backbone interact. energy: -0.638 local terms energy: -115.640088 where: bonds (distance) C4'-P energy: -20.362 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -34.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.441140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.441140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.441140 (E_RNA) where: Base-Base interactions energy: -258.297 where: short stacking energy: -119.445 Base-Backbone interact. energy: 0.752 local terms energy: -117.896112 where: bonds (distance) C4'-P energy: -17.655 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -24.924 flat angles P-C4'-P energy: -15.296 tors. eta vs tors. theta energy: -35.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -384.267144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.267144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.267144 (E_RNA) where: Base-Base interactions energy: -260.466 where: short stacking energy: -115.480 Base-Backbone interact. energy: -0.309 local terms energy: -123.491586 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -26.958 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -35.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -359.916648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.916648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.916648 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -111.916 Base-Backbone interact. energy: -0.033 local terms energy: -112.740937 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -9.846 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -280.827099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.827099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.827099 (E_RNA) where: Base-Base interactions energy: -185.571 where: short stacking energy: -77.622 Base-Backbone interact. energy: -0.222 local terms energy: -95.034607 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -22.033 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -14.860 tors. eta vs tors. theta energy: -17.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -309.468069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.468069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.468069 (E_RNA) where: Base-Base interactions energy: -220.186 where: short stacking energy: -79.156 Base-Backbone interact. energy: -0.094 local terms energy: -89.188085 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -17.745 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: 2 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -130.756922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.756922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.756922 (E_RNA) where: Base-Base interactions energy: -51.293 where: short stacking energy: -48.824 Base-Backbone interact. energy: -0.118 local terms energy: -79.346180 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -18.943 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -10.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -115.081358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081358 (E_RNA) where: Base-Base interactions energy: -49.471 where: short stacking energy: -42.048 Base-Backbone interact. energy: -0.138 local terms energy: -65.472831 where: bonds (distance) C4'-P energy: -18.256 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -6.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -109.159022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.159022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.159022 (E_RNA) where: Base-Base interactions energy: -50.987 where: short stacking energy: -34.756 Base-Backbone interact. energy: -0.317 local terms energy: -57.855014 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -18.765 flat angles C4'-P-C4' energy: -20.295 flat angles P-C4'-P energy: -3.922 tors. eta vs tors. theta energy: -0.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -396.936610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.936610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.936610 (E_RNA) where: Base-Base interactions energy: -266.762 where: short stacking energy: -117.135 Base-Backbone interact. energy: -1.257 local terms energy: -128.917441 where: bonds (distance) C4'-P energy: -25.368 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -20.835 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: 2, replica: 7 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -378.171740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.171740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.171740 (E_RNA) where: Base-Base interactions energy: -262.913 where: short stacking energy: -116.128 Base-Backbone interact. energy: -0.125 local terms energy: -115.133702 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -18.181 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -392.000621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.000621 (E_RNA) where: Base-Base interactions energy: -255.258 where: short stacking energy: -114.239 Base-Backbone interact. energy: -0.003 local terms energy: -136.739544 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -367.556346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.556346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.556346 (E_RNA) where: Base-Base interactions energy: -254.222 where: short stacking energy: -112.497 Base-Backbone interact. energy: -0.030 local terms energy: -113.304511 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.083 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -353.314212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.314212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.314212 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -106.529 Base-Backbone interact. energy: -0.567 local terms energy: -112.098465 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -22.483 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -32.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -285.758597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.758597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.758597 (E_RNA) where: Base-Base interactions energy: -189.323 where: short stacking energy: -69.060 Base-Backbone interact. energy: -0.328 local terms energy: -96.108028 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -19.398 flat angles P-C4'-P energy: -14.319 tors. eta vs tors. theta energy: -19.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -302.478489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.478489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.478489 (E_RNA) where: Base-Base interactions energy: -196.652 where: short stacking energy: -95.065 Base-Backbone interact. energy: -0.068 local terms energy: -105.758735 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -24.032 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -27.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -124.339771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.339771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.339771 (E_RNA) where: Base-Base interactions energy: -38.657 where: short stacking energy: -37.875 Base-Backbone interact. energy: -0.233 local terms energy: -85.450037 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -8.519 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: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -121.082209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.082209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.082209 (E_RNA) where: Base-Base interactions energy: -48.099 where: short stacking energy: -42.067 Base-Backbone interact. energy: -1.151 local terms energy: -71.832073 where: bonds (distance) C4'-P energy: -12.134 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -21.334 flat angles P-C4'-P energy: -10.323 tors. eta vs tors. theta energy: -10.195 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: 8 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -103.853367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.853367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.853367 (E_RNA) where: Base-Base interactions energy: -46.830 where: short stacking energy: -42.305 Base-Backbone interact. energy: -0.222 local terms energy: -56.801457 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -11.438 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -3.297 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: 1, replica: 7 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -391.858354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.858354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.858354 (E_RNA) where: Base-Base interactions energy: -266.146 where: short stacking energy: -124.771 Base-Backbone interact. energy: -0.097 local terms energy: -125.615545 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -25.137 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -34.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -380.329110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.329110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.329110 (E_RNA) where: Base-Base interactions energy: -264.034 where: short stacking energy: -124.417 Base-Backbone interact. energy: -0.000 local terms energy: -116.295278 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -21.302 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -36.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -368.875762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.875762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.875762 (E_RNA) where: Base-Base interactions energy: -251.347 where: short stacking energy: -111.436 Base-Backbone interact. energy: -0.043 local terms energy: -117.485635 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -30.981 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: 10 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -370.755804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.755804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.755804 (E_RNA) where: Base-Base interactions energy: -247.037 where: short stacking energy: -117.403 Base-Backbone interact. energy: -1.786 local terms energy: -121.932555 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -19.844 flat angles C4'-P-C4' energy: -27.699 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -34.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -368.850065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.850065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.850065 (E_RNA) where: Base-Base interactions energy: -253.838 where: short stacking energy: -105.519 Base-Backbone interact. energy: -1.114 local terms energy: -113.897796 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -24.650 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -34.311 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: 416 Temperature: 1.150000 Total energy: -277.651953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.651953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.651953 (E_RNA) where: Base-Base interactions energy: -183.156 where: short stacking energy: -74.172 Base-Backbone interact. energy: -0.734 local terms energy: -93.762223 where: bonds (distance) C4'-P energy: -18.667 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -8.179 tors. eta vs tors. theta energy: -18.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -302.189380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.189380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.189380 (E_RNA) where: Base-Base interactions energy: -203.923 where: short stacking energy: -80.826 Base-Backbone interact. energy: -0.861 local terms energy: -97.405774 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.069 flat angles C4'-P-C4' energy: -19.193 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -26.410 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: 8, replica: 2 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -121.559555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.559555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.559555 (E_RNA) where: Base-Base interactions energy: -51.864 where: short stacking energy: -49.748 Base-Backbone interact. energy: -1.195 local terms energy: -68.499731 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -8.247 flat angles P-C4'-P energy: -13.167 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.387243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.387243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.387243 (E_RNA) where: Base-Base interactions energy: -40.924 where: short stacking energy: -37.942 Base-Backbone interact. energy: 3.770 local terms energy: -72.232944 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -18.903 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -2.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -111.704646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.704646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.704646 (E_RNA) where: Base-Base interactions energy: -44.004 where: short stacking energy: -40.850 Base-Backbone interact. energy: -1.097 local terms energy: -66.604144 where: bonds (distance) C4'-P energy: -12.273 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -16.321 flat angles P-C4'-P energy: -7.575 tors. eta vs tors. theta energy: -4.734 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: 417 Temperature: 0.900000 Total energy: -402.390642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.390642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.390642 (E_RNA) where: Base-Base interactions energy: -273.248 where: short stacking energy: -123.321 Base-Backbone interact. energy: -1.179 local terms energy: -127.964024 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -23.430 flat angles P-C4'-P energy: -21.764 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: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -379.893085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.893085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.893085 (E_RNA) where: Base-Base interactions energy: -252.222 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.690 local terms energy: -126.981159 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.861 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -38.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -382.090430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.090430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.090430 (E_RNA) where: Base-Base interactions energy: -262.052 where: short stacking energy: -120.017 Base-Backbone interact. energy: -0.211 local terms energy: -119.828016 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -17.779 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -20.989 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -369.034954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.034954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.034954 (E_RNA) where: Base-Base interactions energy: -248.354 where: short stacking energy: -111.471 Base-Backbone interact. energy: -0.385 local terms energy: -120.295734 where: bonds (distance) C4'-P energy: -17.541 bonds (distance) P-C4' energy: -24.296 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -35.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -369.713861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713861 (E_RNA) where: Base-Base interactions energy: -258.402 where: short stacking energy: -122.770 Base-Backbone interact. energy: -0.496 local terms energy: -110.815063 where: bonds (distance) C4'-P energy: -16.861 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -11.832 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: 6, replica: 5 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -295.373715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.373715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.373715 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -91.793 Base-Backbone interact. energy: -0.311 local terms energy: -90.967009 where: bonds (distance) C4'-P energy: -16.086 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -18.218 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -261.928621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.928621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.928621 (E_RNA) where: Base-Base interactions energy: -171.469 where: short stacking energy: -58.065 Base-Backbone interact. energy: 0.375 local terms energy: -90.834898 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -24.303 flat angles C4'-P-C4' energy: -14.997 flat angles P-C4'-P energy: -15.792 tors. eta vs tors. theta energy: -13.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -124.198335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.198335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.198335 (E_RNA) where: Base-Base interactions energy: -34.164 where: short stacking energy: -26.162 Base-Backbone interact. energy: -0.218 local terms energy: -89.816396 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -20.118 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -11.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -117.734653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.734653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.734653 (E_RNA) where: Base-Base interactions energy: -52.387 where: short stacking energy: -38.054 Base-Backbone interact. energy: 0.440 local terms energy: -65.787960 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -18.094 flat angles C4'-P-C4' energy: -17.743 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: 3.450 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: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -117.821724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.821724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.821724 (E_RNA) where: Base-Base interactions energy: -48.395 where: short stacking energy: -42.888 Base-Backbone interact. energy: -0.114 local terms energy: -69.313136 where: bonds (distance) C4'-P energy: -16.248 bonds (distance) P-C4' energy: -11.879 flat angles C4'-P-C4' energy: -20.096 flat angles P-C4'-P energy: -13.736 tors. eta vs tors. theta energy: -7.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -391.749238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.749238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.749238 (E_RNA) where: Base-Base interactions energy: -263.806 where: short stacking energy: -120.295 Base-Backbone interact. energy: -0.901 local terms energy: -127.042345 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -382.843195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.843195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.843195 (E_RNA) where: Base-Base interactions energy: -251.684 where: short stacking energy: -119.496 Base-Backbone interact. energy: -0.638 local terms energy: -130.521284 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: -36.709 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: 1 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -377.544494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.544494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.544494 (E_RNA) where: Base-Base interactions energy: -257.884 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.364 local terms energy: -119.296844 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -18.587 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -373.394012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.394012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.394012 (E_RNA) where: Base-Base interactions energy: -253.880 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.263 local terms energy: -119.250587 where: bonds (distance) C4'-P energy: -20.049 bonds (distance) P-C4' energy: -22.290 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -358.019781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.019781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.019781 (E_RNA) where: Base-Base interactions energy: -243.424 where: short stacking energy: -118.427 Base-Backbone interact. energy: -0.067 local terms energy: -114.528348 where: bonds (distance) C4'-P energy: -16.562 bonds (distance) P-C4' energy: -17.552 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -15.395 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: 6, replica: 5 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -318.904824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.904824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.904824 (E_RNA) where: Base-Base interactions energy: -211.752 where: short stacking energy: -82.588 Base-Backbone interact. energy: -0.032 local terms energy: -107.120536 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -279.039178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.039178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.039178 (E_RNA) where: Base-Base interactions energy: -188.148 where: short stacking energy: -87.244 Base-Backbone interact. energy: 0.490 local terms energy: -91.380918 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -13.467 flat angles C4'-P-C4' energy: -15.998 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -128.111147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.111147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.111147 (E_RNA) where: Base-Base interactions energy: -46.043 where: short stacking energy: -46.043 Base-Backbone interact. energy: -0.147 local terms energy: -81.921444 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -16.493 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: -7.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -115.916492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.916492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.916492 (E_RNA) where: Base-Base interactions energy: -40.646 where: short stacking energy: -38.684 Base-Backbone interact. energy: -0.314 local terms energy: -74.956960 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -15.206 flat angles C4'-P-C4' energy: -16.784 flat angles P-C4'-P energy: -12.524 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -107.883943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.883943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.883943 (E_RNA) where: Base-Base interactions energy: -28.690 where: short stacking energy: -24.420 Base-Backbone interact. energy: -1.477 local terms energy: -77.717373 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -19.791 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -10.349 tors. eta vs tors. theta energy: -3.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -398.778154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.778154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.778154 (E_RNA) where: Base-Base interactions energy: -267.512 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.027 local terms energy: -131.239323 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -23.191 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -20.444 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: 2, replica: 1 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -387.575150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.575150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.575150 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -121.820 Base-Backbone interact. energy: -0.016 local terms energy: -122.342201 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -20.440 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -36.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -379.902798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.902798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.902798 (E_RNA) where: Base-Base interactions energy: -254.564 where: short stacking energy: -107.998 Base-Backbone interact. energy: -0.003 local terms energy: -125.336681 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -34.883 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: 10 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -372.011452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.011452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.011452 (E_RNA) where: Base-Base interactions energy: -253.735 where: short stacking energy: -118.468 Base-Backbone interact. energy: 0.720 local terms energy: -118.996787 where: bonds (distance) C4'-P energy: -18.517 bonds (distance) P-C4' energy: -18.851 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -360.471009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.471009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.471009 (E_RNA) where: Base-Base interactions energy: -242.827 where: short stacking energy: -106.204 Base-Backbone interact. energy: -0.087 local terms energy: -117.556508 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -284.770642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.770642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.770642 (E_RNA) where: Base-Base interactions energy: -182.532 where: short stacking energy: -85.975 Base-Backbone interact. energy: -0.334 local terms energy: -101.904070 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -25.474 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -322.552855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.552855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.552855 (E_RNA) where: Base-Base interactions energy: -213.333 where: short stacking energy: -87.293 Base-Backbone interact. energy: 0.955 local terms energy: -110.175041 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -11.547 tors. eta vs tors. theta energy: -25.980 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: 8, replica: 6 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -118.470931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.470931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.470931 (E_RNA) where: Base-Base interactions energy: -44.686 where: short stacking energy: -42.847 Base-Backbone interact. energy: 2.430 local terms energy: -76.215419 where: bonds (distance) C4'-P energy: -17.444 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -19.060 flat angles P-C4'-P energy: -14.896 tors. eta vs tors. theta energy: -1.774 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: 2 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -142.707033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.707033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.707033 (E_RNA) where: Base-Base interactions energy: -53.620 where: short stacking energy: -25.292 Base-Backbone interact. energy: -1.169 local terms energy: -87.918356 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -18.818 flat angles C4'-P-C4' energy: -20.962 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -6.411 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: 8 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -111.219154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.219154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.219154 (E_RNA) where: Base-Base interactions energy: -47.670 where: short stacking energy: -38.719 Base-Backbone interact. energy: -0.173 local terms energy: -63.376028 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -22.233 flat angles C4'-P-C4' energy: -9.971 flat angles P-C4'-P energy: -6.833 tors. eta vs tors. theta energy: -4.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -395.094373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.094373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.094373 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -119.661 Base-Backbone interact. energy: -0.724 local terms energy: -125.910284 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -20.302 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -19.430 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -381.850736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.850736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.850736 (E_RNA) where: Base-Base interactions energy: -261.701 where: short stacking energy: -112.595 Base-Backbone interact. energy: -0.001 local terms energy: -120.148197 where: bonds (distance) C4'-P energy: -15.797 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -37.006 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: 3, replica: 9 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -374.355563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.355563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.355563 (E_RNA) where: Base-Base interactions energy: -252.076 where: short stacking energy: -109.285 Base-Backbone interact. energy: -0.672 local terms energy: -121.606703 where: bonds (distance) C4'-P energy: -17.040 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -35.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -364.926246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.926246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.926246 (E_RNA) where: Base-Base interactions energy: -238.433 where: short stacking energy: -111.389 Base-Backbone interact. energy: -0.006 local terms energy: -126.486832 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -19.928 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -17.370 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -370.326103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.326103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.326103 (E_RNA) where: Base-Base interactions energy: -244.649 where: short stacking energy: -110.927 Base-Backbone interact. energy: -0.001 local terms energy: -125.676781 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -21.942 flat angles C4'-P-C4' energy: -29.123 flat angles P-C4'-P energy: -18.503 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: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -316.815164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.815164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.815164 (E_RNA) where: Base-Base interactions energy: -225.317 where: short stacking energy: -95.686 Base-Backbone interact. energy: -0.262 local terms energy: -91.236074 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -15.128 flat angles C4'-P-C4' energy: -19.320 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -29.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -279.104296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.104296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.104296 (E_RNA) where: Base-Base interactions energy: -190.710 where: short stacking energy: -75.831 Base-Backbone interact. energy: -1.064 local terms energy: -87.330184 where: bonds (distance) C4'-P energy: -16.807 bonds (distance) P-C4' energy: -18.480 flat angles C4'-P-C4' energy: -22.384 flat angles P-C4'-P energy: -15.550 tors. eta vs tors. theta energy: -14.109 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: 6 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -125.097985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.097985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.097985 (E_RNA) where: Base-Base interactions energy: -46.371 where: short stacking energy: -38.140 Base-Backbone interact. energy: -0.714 local terms energy: -78.012343 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -18.316 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -6.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -116.705660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.705660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.705660 (E_RNA) where: Base-Base interactions energy: -33.852 where: short stacking energy: -28.964 Base-Backbone interact. energy: -0.179 local terms energy: -82.675195 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -1.927 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: 2 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -116.254356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.254356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.254356 (E_RNA) where: Base-Base interactions energy: -42.873 where: short stacking energy: -37.368 Base-Backbone interact. energy: 0.149 local terms energy: -73.529965 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -5.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -388.504696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.504696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.504696 (E_RNA) where: Base-Base interactions energy: -267.432 where: short stacking energy: -119.618 Base-Backbone interact. energy: -0.020 local terms energy: -121.052660 where: bonds (distance) C4'-P energy: -21.906 bonds (distance) P-C4' energy: -18.878 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -34.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -379.095517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.095517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.095517 (E_RNA) where: Base-Base interactions energy: -260.393 where: short stacking energy: -117.536 Base-Backbone interact. energy: -0.001 local terms energy: -118.701565 where: bonds (distance) C4'-P energy: -14.247 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -34.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -373.733681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.733681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.733681 (E_RNA) where: Base-Base interactions energy: -252.002 where: short stacking energy: -112.388 Base-Backbone interact. energy: -0.020 local terms energy: -121.711469 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -16.581 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -372.095670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.095670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.095670 (E_RNA) where: Base-Base interactions energy: -252.879 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.007 local terms energy: -119.209287 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -16.290 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -361.269761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.269761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.269761 (E_RNA) where: Base-Base interactions energy: -249.003 where: short stacking energy: -109.532 Base-Backbone interact. energy: 0.771 local terms energy: -113.038460 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -22.315 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -32.390 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: 5 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -281.460389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.460389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.460389 (E_RNA) where: Base-Base interactions energy: -194.234 where: short stacking energy: -79.483 Base-Backbone interact. energy: -0.132 local terms energy: -87.093953 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -5.586 tors. eta vs tors. theta energy: -20.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -284.979736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.979736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.979736 (E_RNA) where: Base-Base interactions energy: -198.619 where: short stacking energy: -84.693 Base-Backbone interact. energy: -0.326 local terms energy: -86.035313 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -15.807 flat angles C4'-P-C4' energy: -21.347 flat angles P-C4'-P energy: -11.347 tors. eta vs tors. theta energy: -21.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -122.341756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.341756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.341756 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -41.242 Base-Backbone interact. energy: -0.507 local terms energy: -68.654343 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -14.916 flat angles C4'-P-C4' energy: -17.683 flat angles P-C4'-P energy: -10.525 tors. eta vs tors. theta energy: -6.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -112.635492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.635492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.635492 (E_RNA) where: Base-Base interactions energy: -37.489 where: short stacking energy: -37.489 Base-Backbone interact. energy: -0.213 local terms energy: -74.934462 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -3.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -108.234626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.234626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.234626 (E_RNA) where: Base-Base interactions energy: -41.608 where: short stacking energy: -35.301 Base-Backbone interact. energy: -0.107 local terms energy: -66.519408 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -21.551 flat angles C4'-P-C4' energy: -8.003 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -2.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -383.182632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.182632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.182632 (E_RNA) where: Base-Base interactions energy: -257.680 where: short stacking energy: -114.183 Base-Backbone interact. energy: -0.058 local terms energy: -125.444868 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -20.562 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -17.651 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: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -392.741125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.741125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.741125 (E_RNA) where: Base-Base interactions energy: -266.141 where: short stacking energy: -121.385 Base-Backbone interact. energy: -1.131 local terms energy: -125.468879 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -20.228 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -39.066 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -371.318746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.318746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.318746 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -110.957 Base-Backbone interact. energy: -0.008 local terms energy: -120.386262 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -31.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -364.661153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.661153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.661153 (E_RNA) where: Base-Base interactions energy: -244.343 where: short stacking energy: -113.118 Base-Backbone interact. energy: -1.086 local terms energy: -119.231917 where: bonds (distance) C4'-P energy: -21.995 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -363.105495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.105495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.105495 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -112.736 Base-Backbone interact. energy: -0.191 local terms energy: -114.635685 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -289.490172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.490172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.490172 (E_RNA) where: Base-Base interactions energy: -201.803 where: short stacking energy: -72.088 Base-Backbone interact. energy: -0.039 local terms energy: -87.648217 where: bonds (distance) C4'-P energy: -18.845 bonds (distance) P-C4' energy: -27.129 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: -18.742 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: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -259.984330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.984330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.984330 (E_RNA) where: Base-Base interactions energy: -169.325 where: short stacking energy: -69.326 Base-Backbone interact. energy: -0.071 local terms energy: -90.588017 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -14.876 flat angles P-C4'-P energy: -14.354 tors. eta vs tors. theta energy: -19.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -133.400322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.400322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.400322 (E_RNA) where: Base-Base interactions energy: -54.955 where: short stacking energy: -35.973 Base-Backbone interact. energy: -0.369 local terms energy: -78.075517 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -18.164 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -2.264 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: 2 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -114.137880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.137880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.137880 (E_RNA) where: Base-Base interactions energy: -42.739 where: short stacking energy: -33.940 Base-Backbone interact. energy: -0.358 local terms energy: -71.041378 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -17.141 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -2.265 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: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -117.538601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538601 (E_RNA) where: Base-Base interactions energy: -50.270 where: short stacking energy: -35.122 Base-Backbone interact. energy: 1.467 local terms energy: -68.735568 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -18.579 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: 3.031 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: 1, replica: 1 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -393.306388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.306388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.306388 (E_RNA) where: Base-Base interactions energy: -268.303 where: short stacking energy: -122.887 Base-Backbone interact. energy: -0.321 local terms energy: -124.682834 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -20.285 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -36.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -390.315566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.315566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.315566 (E_RNA) where: Base-Base interactions energy: -268.660 where: short stacking energy: -122.959 Base-Backbone interact. energy: -0.964 local terms energy: -120.691564 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -37.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -376.625349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.625349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.625349 (E_RNA) where: Base-Base interactions energy: -254.170 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.079 local terms energy: -122.376234 where: bonds (distance) C4'-P energy: -20.308 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -37.019 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: 10 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -379.989933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.989933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.989933 (E_RNA) where: Base-Base interactions energy: -266.864 where: short stacking energy: -120.991 Base-Backbone interact. energy: -0.068 local terms energy: -113.057162 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -23.278 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -36.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -362.129558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.129558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.129558 (E_RNA) where: Base-Base interactions energy: -246.891 where: short stacking energy: -111.369 Base-Backbone interact. energy: -1.085 local terms energy: -114.153129 where: bonds (distance) C4'-P energy: -14.238 bonds (distance) P-C4' energy: -20.732 flat angles C4'-P-C4' energy: -24.888 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -276.867934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.867934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.867934 (E_RNA) where: Base-Base interactions energy: -181.287 where: short stacking energy: -76.951 Base-Backbone interact. energy: -0.297 local terms energy: -95.283801 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -21.501 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: -24.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -196.383748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.383748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.383748 (E_RNA) where: Base-Base interactions energy: -115.985 where: short stacking energy: -60.503 Base-Backbone interact. energy: -0.237 local terms energy: -80.161123 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -15.408 flat angles P-C4'-P energy: -10.732 tors. eta vs tors. theta energy: -14.445 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: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -149.914188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.914188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.914188 (E_RNA) where: Base-Base interactions energy: -72.350 where: short stacking energy: -44.525 Base-Backbone interact. energy: -0.127 local terms energy: -77.436328 where: bonds (distance) C4'-P energy: -18.050 bonds (distance) P-C4' energy: -21.852 flat angles C4'-P-C4' energy: -17.931 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -8.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -112.246190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.246190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.246190 (E_RNA) where: Base-Base interactions energy: -48.391 where: short stacking energy: -37.567 Base-Backbone interact. energy: -1.908 local terms energy: -61.946740 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -14.332 flat angles C4'-P-C4' energy: -17.181 flat angles P-C4'-P energy: -9.891 tors. eta vs tors. theta energy: -2.009 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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -109.533014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533014 (E_RNA) where: Base-Base interactions energy: -37.178 where: short stacking energy: -33.757 Base-Backbone interact. energy: -0.172 local terms energy: -72.183072 where: bonds (distance) C4'-P energy: -9.013 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -19.118 flat angles P-C4'-P energy: -10.374 tors. eta vs tors. theta energy: -9.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -383.672397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.672397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.672397 (E_RNA) where: Base-Base interactions energy: -265.856 where: short stacking energy: -110.872 Base-Backbone interact. energy: -0.030 local terms energy: -117.785859 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -30.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -386.078898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.078898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.078898 (E_RNA) where: Base-Base interactions energy: -264.465 where: short stacking energy: -117.067 Base-Backbone interact. energy: -0.851 local terms energy: -120.763323 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.334 tors. eta vs tors. theta energy: -35.411 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: 424 Temperature: 1.000000 Total energy: -382.899066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.899066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.899066 (E_RNA) where: Base-Base interactions energy: -263.251 where: short stacking energy: -115.982 Base-Backbone interact. energy: -0.431 local terms energy: -119.217101 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -18.953 flat angles P-C4'-P energy: -12.488 tors. eta vs tors. theta energy: -36.398 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: 7 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -366.828588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.828588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.828588 (E_RNA) where: Base-Base interactions energy: -247.892 where: short stacking energy: -107.504 Base-Backbone interact. energy: -0.002 local terms energy: -118.934876 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -13.832 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -352.307603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.307603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.307603 (E_RNA) where: Base-Base interactions energy: -236.724 where: short stacking energy: -107.634 Base-Backbone interact. energy: -0.007 local terms energy: -115.576759 where: bonds (distance) C4'-P energy: -19.233 bonds (distance) P-C4' energy: -22.499 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -19.206 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -293.955677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.955677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.955677 (E_RNA) where: Base-Base interactions energy: -198.075 where: short stacking energy: -84.983 Base-Backbone interact. energy: -0.187 local terms energy: -95.694026 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -17.596 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -10.345 tors. eta vs tors. theta energy: -28.941 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: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -130.391943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.391943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.391943 (E_RNA) where: Base-Base interactions energy: -52.130 where: short stacking energy: -34.469 Base-Backbone interact. energy: -1.950 local terms energy: -76.311997 where: bonds (distance) C4'-P energy: -16.888 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -0.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -201.399680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.399680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.399680 (E_RNA) where: Base-Base interactions energy: -120.511 where: short stacking energy: -56.290 Base-Backbone interact. energy: -1.289 local terms energy: -79.600336 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -10.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -124.020521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.020521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.020521 (E_RNA) where: Base-Base interactions energy: -50.277 where: short stacking energy: -48.893 Base-Backbone interact. energy: -0.111 local terms energy: -73.633281 where: bonds (distance) C4'-P energy: -16.727 bonds (distance) P-C4' energy: -15.224 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -14.518 tors. eta vs tors. theta energy: -6.673 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: 6 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -115.170869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.170869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.170869 (E_RNA) where: Base-Base interactions energy: -38.119 where: short stacking energy: -34.751 Base-Backbone interact. energy: -0.228 local terms energy: -76.823826 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -16.183 flat angles P-C4'-P energy: -8.121 tors. eta vs tors. theta energy: -5.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -387.711445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.711445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.711445 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -118.179 Base-Backbone interact. energy: -2.508 local terms energy: -124.536617 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -19.485 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.781 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: 10 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -385.202679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.202679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.202679 (E_RNA) where: Base-Base interactions energy: -264.857 where: short stacking energy: -115.721 Base-Backbone interact. energy: -0.387 local terms energy: -119.959221 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -25.999 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -36.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -379.536575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.536575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.536575 (E_RNA) where: Base-Base interactions energy: -258.159 where: short stacking energy: -112.531 Base-Backbone interact. energy: -0.002 local terms energy: -121.375337 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -22.777 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -31.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -364.115039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.115039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.115039 (E_RNA) where: Base-Base interactions energy: -245.627 where: short stacking energy: -104.196 Base-Backbone interact. energy: -0.297 local terms energy: -118.190451 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -12.875 tors. eta vs tors. theta energy: -32.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -373.722980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.722980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.722980 (E_RNA) where: Base-Base interactions energy: -247.270 where: short stacking energy: -112.524 Base-Backbone interact. energy: -0.280 local terms energy: -126.172940 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -25.295 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -36.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -291.850331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.850331 (E_RNA) where: Base-Base interactions energy: -201.628 where: short stacking energy: -83.203 Base-Backbone interact. energy: -0.545 local terms energy: -89.677928 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -19.619 flat angles C4'-P-C4' energy: -15.317 flat angles P-C4'-P energy: -11.568 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -137.350905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.350905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.350905 (E_RNA) where: Base-Base interactions energy: -52.853 where: short stacking energy: -50.645 Base-Backbone interact. energy: -0.054 local terms energy: -84.444319 where: bonds (distance) C4'-P energy: -18.482 bonds (distance) P-C4' energy: -24.231 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -16.360 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: 8, replica: 3 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -209.288938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.288938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.288938 (E_RNA) where: Base-Base interactions energy: -122.834 where: short stacking energy: -57.053 Base-Backbone interact. energy: -0.531 local terms energy: -85.923421 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -13.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -116.514251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.514251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.514251 (E_RNA) where: Base-Base interactions energy: -44.842 where: short stacking energy: -32.838 Base-Backbone interact. energy: -0.155 local terms energy: -71.516772 where: bonds (distance) C4'-P energy: -10.161 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -9.105 tors. eta vs tors. theta energy: -4.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -107.905198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.905198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.905198 (E_RNA) where: Base-Base interactions energy: -33.199 where: short stacking energy: -30.950 Base-Backbone interact. energy: -0.091 local terms energy: -74.615106 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -15.068 flat angles P-C4'-P energy: -13.492 tors. eta vs tors. theta energy: -3.787 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: 1, replica: 10 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -390.176712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.176712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.176712 (E_RNA) where: Base-Base interactions energy: -261.357 where: short stacking energy: -118.231 Base-Backbone interact. energy: -0.654 local terms energy: -128.165846 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -381.002872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.002872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.002872 (E_RNA) where: Base-Base interactions energy: -254.744 where: short stacking energy: -113.748 Base-Backbone interact. energy: -0.093 local terms energy: -126.165301 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -379.873035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.873035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.873035 (E_RNA) where: Base-Base interactions energy: -261.426 where: short stacking energy: -117.179 Base-Backbone interact. energy: 0.323 local terms energy: -118.769813 where: bonds (distance) C4'-P energy: -14.520 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -35.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -363.987223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.987223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.987223 (E_RNA) where: Base-Base interactions energy: -246.472 where: short stacking energy: -101.232 Base-Backbone interact. energy: -0.003 local terms energy: -117.512294 where: bonds (distance) C4'-P energy: -15.880 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -26.388 flat angles P-C4'-P energy: -16.878 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: 5 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -316.864855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.864855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.864855 (E_RNA) where: Base-Base interactions energy: -225.110 where: short stacking energy: -88.353 Base-Backbone interact. energy: -0.376 local terms energy: -91.378935 where: bonds (distance) C4'-P energy: -20.019 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -17.708 flat angles P-C4'-P energy: -10.642 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: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -376.942383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.942383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.942383 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -116.448 Base-Backbone interact. energy: -0.301 local terms energy: -114.697232 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -17.360 flat angles C4'-P-C4' energy: -25.651 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -34.411 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: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -265.116576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.116576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.116576 (E_RNA) where: Base-Base interactions energy: -162.772 where: short stacking energy: -86.995 Base-Backbone interact. energy: -0.015 local terms energy: -102.329859 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -17.367 flat angles C4'-P-C4' energy: -20.961 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -27.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -127.276960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.276960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.276960 (E_RNA) where: Base-Base interactions energy: -50.344 where: short stacking energy: -49.597 Base-Backbone interact. energy: -0.457 local terms energy: -76.476138 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -23.941 flat angles P-C4'-P energy: -11.469 tors. eta vs tors. theta energy: -3.928 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: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -114.385189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.385189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.385189 (E_RNA) where: Base-Base interactions energy: -45.119 where: short stacking energy: -40.050 Base-Backbone interact. energy: 0.063 local terms energy: -69.329519 where: bonds (distance) C4'-P energy: -11.306 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -15.444 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: 10, replica: 8 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -108.789286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.789286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.789286 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -28.751 Base-Backbone interact. energy: -0.057 local terms energy: -78.382029 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -9.167 tors. eta vs tors. theta energy: -0.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -385.601868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.601868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.601868 (E_RNA) where: Base-Base interactions energy: -265.868 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.624 local terms energy: -119.109964 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.651 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: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -390.757563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.757563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.757563 (E_RNA) where: Base-Base interactions energy: -265.512 where: short stacking energy: -121.805 Base-Backbone interact. energy: -1.364 local terms energy: -123.881892 where: bonds (distance) C4'-P energy: -19.050 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -368.736128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.736128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736128 (E_RNA) where: Base-Base interactions energy: -262.091 where: short stacking energy: -115.046 Base-Backbone interact. energy: -0.045 local terms energy: -106.599595 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -15.132 flat angles C4'-P-C4' energy: -22.492 flat angles P-C4'-P energy: -14.076 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: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -361.782189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.782189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.782189 (E_RNA) where: Base-Base interactions energy: -251.004 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.005 local terms energy: -110.772744 where: bonds (distance) C4'-P energy: -17.601 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.177 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: 5, replica: 5 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -305.156896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.156896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.156896 (E_RNA) where: Base-Base interactions energy: -203.005 where: short stacking energy: -89.880 Base-Backbone interact. energy: -0.073 local terms energy: -102.078306 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -21.410 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -25.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -363.403210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.403210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.403210 (E_RNA) where: Base-Base interactions energy: -245.767 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.001 local terms energy: -117.635006 where: bonds (distance) C4'-P energy: -20.601 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -36.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -238.256321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.256321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.256321 (E_RNA) where: Base-Base interactions energy: -145.648 where: short stacking energy: -66.046 Base-Backbone interact. energy: -0.288 local terms energy: -92.319784 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -12.779 tors. eta vs tors. theta energy: -15.291 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: 8, replica: 6 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -128.777340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.777340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.777340 (E_RNA) where: Base-Base interactions energy: -43.754 where: short stacking energy: -43.754 Base-Backbone interact. energy: 0.087 local terms energy: -85.110569 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -19.438 flat angles P-C4'-P energy: -10.408 tors. eta vs tors. theta energy: -10.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -124.174865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.174865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.174865 (E_RNA) where: Base-Base interactions energy: -44.986 where: short stacking energy: -44.986 Base-Backbone interact. energy: 0.389 local terms energy: -79.578470 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -19.310 flat angles P-C4'-P energy: -11.809 tors. eta vs tors. theta energy: -7.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -117.244414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.244414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.244414 (E_RNA) where: Base-Base interactions energy: -42.962 where: short stacking energy: -42.962 Base-Backbone interact. energy: -0.044 local terms energy: -74.238444 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -18.739 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -5.136 tors. eta vs tors. theta energy: -4.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -384.740195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.740195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.740195 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -113.912 Base-Backbone interact. energy: -0.248 local terms energy: -125.350859 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -24.652 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -17.063 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: 2, replica: 10 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -383.151861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.151861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.151861 (E_RNA) where: Base-Base interactions energy: -260.187 where: short stacking energy: -121.374 Base-Backbone interact. energy: -0.290 local terms energy: -122.675158 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.231 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: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -380.425911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.425911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.425911 (E_RNA) where: Base-Base interactions energy: -252.093 where: short stacking energy: -112.585 Base-Backbone interact. energy: -0.021 local terms energy: -128.312047 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.123 flat angles C4'-P-C4' energy: -28.050 flat angles P-C4'-P energy: -15.627 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: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -374.854567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.854567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.854567 (E_RNA) where: Base-Base interactions energy: -255.397 where: short stacking energy: -115.633 Base-Backbone interact. energy: -0.001 local terms energy: -119.456778 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -26.043 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -32.940 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: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -363.488553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.488553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.488553 (E_RNA) where: Base-Base interactions energy: -242.872 where: short stacking energy: -109.947 Base-Backbone interact. energy: -0.001 local terms energy: -120.615471 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -23.038 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -300.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.977367 (E_RNA) where: Base-Base interactions energy: -201.623 where: short stacking energy: -93.014 Base-Backbone interact. energy: -0.263 local terms energy: -99.091641 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -23.328 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -23.880 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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -247.076202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.076202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.076202 (E_RNA) where: Base-Base interactions energy: -149.588 where: short stacking energy: -78.424 Base-Backbone interact. energy: -0.557 local terms energy: -96.931265 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -21.876 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -14.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -119.707275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.707275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.707275 (E_RNA) where: Base-Base interactions energy: -32.578 where: short stacking energy: -32.134 Base-Backbone interact. energy: -0.143 local terms energy: -86.986686 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -25.574 flat angles P-C4'-P energy: -10.923 tors. eta vs tors. theta energy: -8.438 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: 9, replica: 8 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -123.372453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.372453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.372453 (E_RNA) where: Base-Base interactions energy: -46.202 where: short stacking energy: -44.799 Base-Backbone interact. energy: -1.796 local terms energy: -75.374036 where: bonds (distance) C4'-P energy: -18.033 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -1.564 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: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -100.043137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.043137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.043137 (E_RNA) where: Base-Base interactions energy: -41.710 where: short stacking energy: -29.037 Base-Backbone interact. energy: 4.533 local terms energy: -62.866217 where: bonds (distance) C4'-P energy: -17.515 bonds (distance) P-C4' energy: -20.748 flat angles C4'-P-C4' energy: -14.552 flat angles P-C4'-P energy: -10.365 tors. eta vs tors. theta energy: 0.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -386.544213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.544213 (E_RNA) where: Base-Base interactions energy: -258.994 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.364 local terms energy: -127.186460 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.298 tors. eta vs tors. theta energy: -34.048 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: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -385.951829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.951829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.951829 (E_RNA) where: Base-Base interactions energy: -269.036 where: short stacking energy: -122.734 Base-Backbone interact. energy: -0.043 local terms energy: -116.873004 where: bonds (distance) C4'-P energy: -15.665 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -368.634318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.634318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.634318 (E_RNA) where: Base-Base interactions energy: -254.246 where: short stacking energy: -111.399 Base-Backbone interact. energy: 0.093 local terms energy: -114.480729 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -375.119435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.119435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.119435 (E_RNA) where: Base-Base interactions energy: -258.046 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.026 local terms energy: -117.047282 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -18.209 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -13.191 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -372.919789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.919789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.919789 (E_RNA) where: Base-Base interactions energy: -254.757 where: short stacking energy: -114.148 Base-Backbone interact. energy: -0.239 local terms energy: -117.923678 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -22.298 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -35.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -307.797136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.797136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.797136 (E_RNA) where: Base-Base interactions energy: -211.696 where: short stacking energy: -88.097 Base-Backbone interact. energy: -0.584 local terms energy: -95.516339 where: bonds (distance) C4'-P energy: -10.678 bonds (distance) P-C4' energy: -23.216 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -26.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -267.183174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.183174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.183174 (E_RNA) where: Base-Base interactions energy: -182.972 where: short stacking energy: -81.296 Base-Backbone interact. energy: -0.383 local terms energy: -83.828102 where: bonds (distance) C4'-P energy: -13.733 bonds (distance) P-C4' energy: -16.068 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -18.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -117.629305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.629305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.629305 (E_RNA) where: Base-Base interactions energy: -47.171 where: short stacking energy: -35.336 Base-Backbone interact. energy: 1.122 local terms energy: -71.579833 where: bonds (distance) C4'-P energy: -18.926 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -16.543 flat angles P-C4'-P energy: -11.662 tors. eta vs tors. theta energy: -0.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -112.823249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.823249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.823249 (E_RNA) where: Base-Base interactions energy: -46.952 where: short stacking energy: -36.060 Base-Backbone interact. energy: 0.449 local terms energy: -66.320719 where: bonds (distance) C4'-P energy: -10.855 bonds (distance) P-C4' energy: -22.204 flat angles C4'-P-C4' energy: -18.151 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -3.775 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: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -128.121450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.121450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.121450 (E_RNA) where: Base-Base interactions energy: -61.754 where: short stacking energy: -37.218 Base-Backbone interact. energy: -0.434 local terms energy: -65.932928 where: bonds (distance) C4'-P energy: -14.095 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -19.897 flat angles P-C4'-P energy: -6.429 tors. eta vs tors. theta energy: -4.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -388.543725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.543725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.543725 (E_RNA) where: Base-Base interactions energy: -261.075 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.372 local terms energy: -127.096713 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -37.835 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: 430 Temperature: 0.950000 Total energy: -392.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.580850 (E_RNA) where: Base-Base interactions energy: -268.460 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.562 local terms energy: -123.558917 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.773 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -34.163 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: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -384.726847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.726847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.726847 (E_RNA) where: Base-Base interactions energy: -265.949 where: short stacking energy: -110.486 Base-Backbone interact. energy: -0.450 local terms energy: -118.327919 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -22.321 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -32.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -357.305486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.305486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.305486 (E_RNA) where: Base-Base interactions energy: -245.398 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.025 local terms energy: -111.882599 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -28.305 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: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -362.609335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609335 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.011 local terms energy: -108.613034 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -31.608 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: 5 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -297.911877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.911877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.911877 (E_RNA) where: Base-Base interactions energy: -190.991 where: short stacking energy: -100.640 Base-Backbone interact. energy: -0.381 local terms energy: -106.539979 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -12.189 tors. eta vs tors. theta energy: -30.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -310.541435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.541435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.541435 (E_RNA) where: Base-Base interactions energy: -207.949 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.620 local terms energy: -101.972103 where: bonds (distance) C4'-P energy: -17.907 bonds (distance) P-C4' energy: -20.887 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -8.181 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: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -124.406945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.406945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.406945 (E_RNA) where: Base-Base interactions energy: -67.221 where: short stacking energy: -33.068 Base-Backbone interact. energy: 0.927 local terms energy: -58.112581 where: bonds (distance) C4'-P energy: -16.716 bonds (distance) P-C4' energy: -11.852 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -11.337 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: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -119.861653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.861653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.861653 (E_RNA) where: Base-Base interactions energy: -48.162 where: short stacking energy: -42.950 Base-Backbone interact. energy: -1.074 local terms energy: -70.626075 where: bonds (distance) C4'-P energy: -11.836 bonds (distance) P-C4' energy: -20.655 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -15.292 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -117.790938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.790938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.790938 (E_RNA) where: Base-Base interactions energy: -43.393 where: short stacking energy: -43.393 Base-Backbone interact. energy: -0.280 local terms energy: -74.118272 where: bonds (distance) C4'-P energy: -17.201 bonds (distance) P-C4' energy: -20.984 flat angles C4'-P-C4' energy: -19.219 flat angles P-C4'-P energy: -11.138 tors. eta vs tors. theta energy: -5.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -389.436050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.436050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.436050 (E_RNA) where: Base-Base interactions energy: -269.975 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.090 local terms energy: -119.370385 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -384.585013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.585013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.585013 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -121.020 Base-Backbone interact. energy: -0.496 local terms energy: -122.948359 where: bonds (distance) C4'-P energy: -20.619 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -37.659 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: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -365.900431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.900431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.900431 (E_RNA) where: Base-Base interactions energy: -247.258 where: short stacking energy: -109.897 Base-Backbone interact. energy: -0.116 local terms energy: -118.526284 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -28.520 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: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -366.244640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.244640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.244640 (E_RNA) where: Base-Base interactions energy: -256.657 where: short stacking energy: -114.305 Base-Backbone interact. energy: -0.013 local terms energy: -109.574779 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -17.024 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -37.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -356.535920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.535920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.535920 (E_RNA) where: Base-Base interactions energy: -242.465 where: short stacking energy: -109.120 Base-Backbone interact. energy: -0.026 local terms energy: -114.045185 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -22.677 flat angles P-C4'-P energy: -15.761 tors. eta vs tors. theta energy: -29.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -337.620842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.620842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.620842 (E_RNA) where: Base-Base interactions energy: -238.334 where: short stacking energy: -99.233 Base-Backbone interact. energy: 3.045 local terms energy: -102.332306 where: bonds (distance) C4'-P energy: -17.679 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -14.717 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -314.492138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.492138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.492138 (E_RNA) where: Base-Base interactions energy: -206.156 where: short stacking energy: -81.992 Base-Backbone interact. energy: -0.047 local terms energy: -108.289328 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -26.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -128.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.557966 (E_RNA) where: Base-Base interactions energy: -47.728 where: short stacking energy: -43.420 Base-Backbone interact. energy: -0.517 local terms energy: -80.313204 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.255 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -2.208 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: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -122.628883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.628883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.628883 (E_RNA) where: Base-Base interactions energy: -37.391 where: short stacking energy: -30.007 Base-Backbone interact. energy: -0.376 local terms energy: -84.861584 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -20.388 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -1.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -100.474153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.474153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.474153 (E_RNA) where: Base-Base interactions energy: -24.647 where: short stacking energy: -24.647 Base-Backbone interact. energy: -0.504 local terms energy: -75.323315 where: bonds (distance) C4'-P energy: -23.142 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -13.247 tors. eta vs tors. theta energy: 0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -400.473714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.473714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.473714 (E_RNA) where: Base-Base interactions energy: -270.624 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.707 local terms energy: -129.142296 where: bonds (distance) C4'-P energy: -20.802 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -27.756 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: -37.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -399.004514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.004514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.004514 (E_RNA) where: Base-Base interactions energy: -274.837 where: short stacking energy: -128.976 Base-Backbone interact. energy: -0.003 local terms energy: -124.164170 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -36.692 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: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -370.977180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.977180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.977180 (E_RNA) where: Base-Base interactions energy: -248.658 where: short stacking energy: -114.095 Base-Backbone interact. energy: -0.003 local terms energy: -122.316411 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -18.963 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.594 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: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -363.343244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.343244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343244 (E_RNA) where: Base-Base interactions energy: -245.795 where: short stacking energy: -115.925 Base-Backbone interact. energy: -0.001 local terms energy: -117.548113 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -20.302 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -34.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -368.799670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.799670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.799670 (E_RNA) where: Base-Base interactions energy: -249.616 where: short stacking energy: -109.313 Base-Backbone interact. energy: -0.316 local terms energy: -118.867640 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -36.437 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: 6, replica: 3 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -319.853336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.853336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.853336 (E_RNA) where: Base-Base interactions energy: -218.064 where: short stacking energy: -95.364 Base-Backbone interact. energy: -0.043 local terms energy: -101.746950 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -20.452 flat angles C4'-P-C4' energy: -20.557 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -303.652101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.652101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.652101 (E_RNA) where: Base-Base interactions energy: -215.601 where: short stacking energy: -73.472 Base-Backbone interact. energy: 1.154 local terms energy: -89.205882 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -12.622 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -22.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -143.980771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.980771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.980771 (E_RNA) where: Base-Base interactions energy: -71.635 where: short stacking energy: -44.774 Base-Backbone interact. energy: -0.002 local terms energy: -72.343722 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -23.485 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -13.025 tors. eta vs tors. theta energy: -2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -130.128281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.128281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.128281 (E_RNA) where: Base-Base interactions energy: -61.079 where: short stacking energy: -48.857 Base-Backbone interact. energy: -0.146 local terms energy: -68.903298 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -14.513 flat angles P-C4'-P energy: -9.566 tors. eta vs tors. theta energy: -4.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -105.117761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.117761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.117761 (E_RNA) where: Base-Base interactions energy: -35.423 where: short stacking energy: -34.576 Base-Backbone interact. energy: -0.394 local terms energy: -69.300453 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -17.085 flat angles P-C4'-P energy: -4.716 tors. eta vs tors. theta energy: -4.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -393.286116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.286116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.286116 (E_RNA) where: Base-Base interactions energy: -264.268 where: short stacking energy: -117.200 Base-Backbone interact. energy: -1.778 local terms energy: -127.239874 where: bonds (distance) C4'-P energy: -23.751 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -21.353 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: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -389.104585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.104585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104585 (E_RNA) where: Base-Base interactions energy: -269.350 where: short stacking energy: -120.547 Base-Backbone interact. energy: -0.101 local terms energy: -119.653589 where: bonds (distance) C4'-P energy: -19.680 bonds (distance) P-C4' energy: -22.121 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.421 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: 1 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -374.227737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227737 (E_RNA) where: Base-Base interactions energy: -244.383 where: short stacking energy: -110.465 Base-Backbone interact. energy: -0.120 local terms energy: -129.724977 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -20.776 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -354.137422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.137422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.137422 (E_RNA) where: Base-Base interactions energy: -248.169 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.042 local terms energy: -105.925951 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -16.220 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: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -356.419558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.419558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.419558 (E_RNA) where: Base-Base interactions energy: -235.712 where: short stacking energy: -101.787 Base-Backbone interact. energy: -0.334 local terms energy: -120.374017 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -20.198 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: 6, replica: 3 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -282.874727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.874727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.874727 (E_RNA) where: Base-Base interactions energy: -190.208 where: short stacking energy: -80.345 Base-Backbone interact. energy: -1.280 local terms energy: -91.387124 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -19.370 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -23.694 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: 7, replica: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -251.954497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.954497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.954497 (E_RNA) where: Base-Base interactions energy: -156.443 where: short stacking energy: -67.785 Base-Backbone interact. energy: -0.432 local terms energy: -95.079656 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -18.091 flat angles C4'-P-C4' energy: -17.969 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -24.307 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: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -130.634794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.634794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.634794 (E_RNA) where: Base-Base interactions energy: -58.421 where: short stacking energy: -46.200 Base-Backbone interact. energy: 2.803 local terms energy: -75.016265 where: bonds (distance) C4'-P energy: -20.359 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -14.843 flat angles P-C4'-P energy: -12.182 tors. eta vs tors. theta energy: -2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -115.784705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.784705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.784705 (E_RNA) where: Base-Base interactions energy: -34.070 where: short stacking energy: -34.037 Base-Backbone interact. energy: -1.386 local terms energy: -80.328884 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -8.620 tors. eta vs tors. theta energy: -6.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -115.707171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.707171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.707171 (E_RNA) where: Base-Base interactions energy: -50.178 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.584 local terms energy: -64.946057 where: bonds (distance) C4'-P energy: -12.057 bonds (distance) P-C4' energy: -20.825 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -12.270 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: 1, replica: 7 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -386.212531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.212531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.212531 (E_RNA) where: Base-Base interactions energy: -262.889 where: short stacking energy: -115.138 Base-Backbone interact. energy: -0.363 local terms energy: -122.960902 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -22.151 flat angles P-C4'-P energy: -18.027 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: 9 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -379.877890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.877890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.877890 (E_RNA) where: Base-Base interactions energy: -262.335 where: short stacking energy: -113.815 Base-Backbone interact. energy: 0.329 local terms energy: -117.872194 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -20.541 tors. eta vs tors. theta energy: -39.069 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: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -379.484344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.484344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.484344 (E_RNA) where: Base-Base interactions energy: -259.202 where: short stacking energy: -116.056 Base-Backbone interact. energy: 0.481 local terms energy: -120.763404 where: bonds (distance) C4'-P energy: -17.701 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -27.875 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -34.725 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: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -363.440267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.440267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.440267 (E_RNA) where: Base-Base interactions energy: -247.968 where: short stacking energy: -107.663 Base-Backbone interact. energy: -0.001 local terms energy: -115.471218 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -18.591 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -18.987 tors. eta vs tors. theta energy: -30.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -315.135766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.135766 (E_RNA) where: Base-Base interactions energy: -211.510 where: short stacking energy: -88.469 Base-Backbone interact. energy: -1.320 local terms energy: -102.305669 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -18.342 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -27.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -345.533151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.533151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.533151 (E_RNA) where: Base-Base interactions energy: -244.404 where: short stacking energy: -106.179 Base-Backbone interact. energy: -0.324 local terms energy: -100.805382 where: bonds (distance) C4'-P energy: -9.069 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -23.335 flat angles P-C4'-P energy: -13.126 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -257.046969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.046969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.046969 (E_RNA) where: Base-Base interactions energy: -165.038 where: short stacking energy: -74.301 Base-Backbone interact. energy: -0.347 local terms energy: -91.662560 where: bonds (distance) C4'-P energy: -20.519 bonds (distance) P-C4' energy: -20.480 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -17.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -123.563910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.563910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.563910 (E_RNA) where: Base-Base interactions energy: -37.739 where: short stacking energy: -37.739 Base-Backbone interact. energy: 0.090 local terms energy: -85.914957 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -8.641 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: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -122.640539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.640539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.640539 (E_RNA) where: Base-Base interactions energy: -47.090 where: short stacking energy: -37.426 Base-Backbone interact. energy: -1.055 local terms energy: -74.495479 where: bonds (distance) C4'-P energy: -16.334 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -20.065 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -2.382 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: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -100.293280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.293280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.293280 (E_RNA) where: Base-Base interactions energy: -39.033 where: short stacking energy: -37.552 Base-Backbone interact. energy: -0.188 local terms energy: -61.071567 where: bonds (distance) C4'-P energy: -15.694 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -6.631 flat angles P-C4'-P energy: -10.748 tors. eta vs tors. theta energy: -2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -388.224322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.224322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.224322 (E_RNA) where: Base-Base interactions energy: -262.191 where: short stacking energy: -109.161 Base-Backbone interact. energy: -0.902 local terms energy: -125.131447 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -18.982 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.243 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: 2, replica: 1 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -374.404962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.404962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.404962 (E_RNA) where: Base-Base interactions energy: -260.186 where: short stacking energy: -113.239 Base-Backbone interact. energy: 0.933 local terms energy: -115.152643 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.237 flat angles P-C4'-P energy: -16.393 tors. eta vs tors. theta energy: -34.236 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: 9 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -380.494968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.494968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.494968 (E_RNA) where: Base-Base interactions energy: -261.689 where: short stacking energy: -110.308 Base-Backbone interact. energy: -0.014 local terms energy: -118.791382 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -37.176 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: 4, replica: 10 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -364.461363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.461363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.461363 (E_RNA) where: Base-Base interactions energy: -254.184 where: short stacking energy: -122.401 Base-Backbone interact. energy: -0.001 local terms energy: -110.276316 where: bonds (distance) C4'-P energy: -9.756 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -37.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -317.372447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.372447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.372447 (E_RNA) where: Base-Base interactions energy: -218.244 where: short stacking energy: -91.146 Base-Backbone interact. energy: -0.383 local terms energy: -98.745036 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -20.079 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -24.170 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -354.206197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.206197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.206197 (E_RNA) where: Base-Base interactions energy: -243.169 where: short stacking energy: -112.217 Base-Backbone interact. energy: -0.043 local terms energy: -110.994145 where: bonds (distance) C4'-P energy: -22.740 bonds (distance) P-C4' energy: -18.875 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -31.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -264.788709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.788709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.788709 (E_RNA) where: Base-Base interactions energy: -168.678 where: short stacking energy: -78.422 Base-Backbone interact. energy: 0.417 local terms energy: -96.527647 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -18.507 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -23.801 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -140.993154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.993154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.993154 (E_RNA) where: Base-Base interactions energy: -72.759 where: short stacking energy: -50.438 Base-Backbone interact. energy: -1.183 local terms energy: -67.051439 where: bonds (distance) C4'-P energy: -19.482 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -13.856 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -121.615827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.615827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.615827 (E_RNA) where: Base-Base interactions energy: -48.839 where: short stacking energy: -41.349 Base-Backbone interact. energy: -0.284 local terms energy: -72.493146 where: bonds (distance) C4'-P energy: -16.891 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -5.584 tors. eta vs tors. theta energy: -3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -113.467174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.467174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.467174 (E_RNA) where: Base-Base interactions energy: -52.126 where: short stacking energy: -42.232 Base-Backbone interact. energy: 2.406 local terms energy: -63.747309 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -12.990 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -11.936 tors. eta vs tors. theta energy: -2.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -396.925845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.925845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.925845 (E_RNA) where: Base-Base interactions energy: -266.458 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.059 local terms energy: -130.409072 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -21.658 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -394.369881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.369881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369881 (E_RNA) where: Base-Base interactions energy: -263.044 where: short stacking energy: -117.052 Base-Backbone interact. energy: -0.132 local terms energy: -131.193857 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -373.013757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.013757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.013757 (E_RNA) where: Base-Base interactions energy: -252.904 where: short stacking energy: -110.434 Base-Backbone interact. energy: -0.117 local terms energy: -119.993398 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -33.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -363.248515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.248515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.248515 (E_RNA) where: Base-Base interactions energy: -241.270 where: short stacking energy: -104.159 Base-Backbone interact. energy: -0.046 local terms energy: -121.933031 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -16.405 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: 5, replica: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -353.510068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.510068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.510068 (E_RNA) where: Base-Base interactions energy: -250.103 where: short stacking energy: -105.298 Base-Backbone interact. energy: -0.016 local terms energy: -103.391116 where: bonds (distance) C4'-P energy: -17.112 bonds (distance) P-C4' energy: -17.496 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -33.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -286.496569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.496569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.496569 (E_RNA) where: Base-Base interactions energy: -199.157 where: short stacking energy: -88.058 Base-Backbone interact. energy: 1.146 local terms energy: -88.485423 where: bonds (distance) C4'-P energy: -10.953 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -24.455 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: -19.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -149.869512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.869512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.869512 (E_RNA) where: Base-Base interactions energy: -64.306 where: short stacking energy: -48.535 Base-Backbone interact. energy: 0.310 local terms energy: -85.873553 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -22.317 flat angles C4'-P-C4' energy: -17.757 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -4.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -230.801868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.801868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.801868 (E_RNA) where: Base-Base interactions energy: -145.501 where: short stacking energy: -57.517 Base-Backbone interact. energy: -0.289 local terms energy: -85.011463 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -14.912 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -14.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -122.098648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.098648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.098648 (E_RNA) where: Base-Base interactions energy: -54.792 where: short stacking energy: -31.147 Base-Backbone interact. energy: 1.089 local terms energy: -68.396021 where: bonds (distance) C4'-P energy: -19.141 bonds (distance) P-C4' energy: -17.081 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: 2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -105.541546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.541546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.541546 (E_RNA) where: Base-Base interactions energy: -34.498 where: short stacking energy: -23.279 Base-Backbone interact. energy: -2.605 local terms energy: -68.438591 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -8.045 tors. eta vs tors. theta energy: 3.671 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: 1, replica: 1 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -384.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.311736 (E_RNA) where: Base-Base interactions energy: -259.633 where: short stacking energy: -112.647 Base-Backbone interact. energy: -0.396 local terms energy: -124.282324 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -32.946 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: 9 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -390.821131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.821131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.821131 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -114.620 Base-Backbone interact. energy: 1.805 local terms energy: -134.106906 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -22.402 tors. eta vs tors. theta energy: -36.264 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: 3, replica: 7 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -366.061481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.061481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.061481 (E_RNA) where: Base-Base interactions energy: -244.641 where: short stacking energy: -106.565 Base-Backbone interact. energy: -0.117 local terms energy: -121.303763 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -19.852 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: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -371.413412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.413412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.413412 (E_RNA) where: Base-Base interactions energy: -245.844 where: short stacking energy: -106.450 Base-Backbone interact. energy: -0.599 local terms energy: -124.970295 where: bonds (distance) C4'-P energy: -20.634 bonds (distance) P-C4' energy: -23.342 flat angles C4'-P-C4' energy: -25.061 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -37.094 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: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -353.628194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.628194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628194 (E_RNA) where: Base-Base interactions energy: -242.051 where: short stacking energy: -106.602 Base-Backbone interact. energy: 0.565 local terms energy: -112.143047 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -19.780 flat angles P-C4'-P energy: -13.194 tors. eta vs tors. theta energy: -33.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -291.889326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.889326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.889326 (E_RNA) where: Base-Base interactions energy: -195.633 where: short stacking energy: -86.516 Base-Backbone interact. energy: -0.661 local terms energy: -95.595187 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -23.360 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -22.571 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: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -146.629971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.629971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.629971 (E_RNA) where: Base-Base interactions energy: -71.764 where: short stacking energy: -33.610 Base-Backbone interact. energy: -0.449 local terms energy: -74.417268 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -8.623 tors. eta vs tors. theta energy: -1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -240.021692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.021692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.021692 (E_RNA) where: Base-Base interactions energy: -155.117 where: short stacking energy: -69.174 Base-Backbone interact. energy: -0.060 local terms energy: -84.844836 where: bonds (distance) C4'-P energy: -18.042 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -9.983 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: 437 Temperature: 1.300000 Total energy: -117.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.789336 (E_RNA) where: Base-Base interactions energy: -46.964 where: short stacking energy: -46.964 Base-Backbone interact. energy: -0.265 local terms energy: -70.560236 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -2.158 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -113.950677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.950677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.950677 (E_RNA) where: Base-Base interactions energy: -47.826 where: short stacking energy: -28.141 Base-Backbone interact. energy: 0.531 local terms energy: -66.656129 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -12.869 flat angles C4'-P-C4' energy: -13.493 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -397.355031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.355031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.355031 (E_RNA) where: Base-Base interactions energy: -269.250 where: short stacking energy: -119.741 Base-Backbone interact. energy: -0.295 local terms energy: -127.810673 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -23.440 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -19.862 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: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -373.908603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.908603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.908603 (E_RNA) where: Base-Base interactions energy: -256.378 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.001 local terms energy: -117.530320 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -19.715 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -16.207 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: 3, replica: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -377.472434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.472434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.472434 (E_RNA) where: Base-Base interactions energy: -246.109 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.470 local terms energy: -130.893552 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -362.376801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.376801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.376801 (E_RNA) where: Base-Base interactions energy: -236.362 where: short stacking energy: -97.648 Base-Backbone interact. energy: -0.098 local terms energy: -125.917385 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.871 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -365.550612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.550612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.550612 (E_RNA) where: Base-Base interactions energy: -250.642 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.414 local terms energy: -114.494172 where: bonds (distance) C4'-P energy: -14.866 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -293.728127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.728127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.728127 (E_RNA) where: Base-Base interactions energy: -196.677 where: short stacking energy: -76.602 Base-Backbone interact. energy: -1.282 local terms energy: -95.769252 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.550 flat angles P-C4'-P energy: -10.526 tors. eta vs tors. theta energy: -22.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -245.034367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.034367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.034367 (E_RNA) where: Base-Base interactions energy: -150.093 where: short stacking energy: -65.046 Base-Backbone interact. energy: -1.263 local terms energy: -93.678425 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -20.676 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -14.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -136.905815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.905815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.905815 (E_RNA) where: Base-Base interactions energy: -52.208 where: short stacking energy: -43.337 Base-Backbone interact. energy: 0.249 local terms energy: -84.946540 where: bonds (distance) C4'-P energy: -20.014 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -10.391 tors. eta vs tors. theta energy: -7.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -114.616463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.616463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.616463 (E_RNA) where: Base-Base interactions energy: -41.756 where: short stacking energy: -38.445 Base-Backbone interact. energy: -0.072 local terms energy: -72.788752 where: bonds (distance) C4'-P energy: -22.352 bonds (distance) P-C4' energy: -14.326 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -10.369 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -104.922373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.922373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.922373 (E_RNA) where: Base-Base interactions energy: -39.828 where: short stacking energy: -24.064 Base-Backbone interact. energy: -0.306 local terms energy: -64.788291 where: bonds (distance) C4'-P energy: -13.376 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.094 flat angles P-C4'-P energy: -7.178 tors. eta vs tors. theta energy: -1.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -401.939858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.939858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.939858 (E_RNA) where: Base-Base interactions energy: -272.599 where: short stacking energy: -122.471 Base-Backbone interact. energy: -0.049 local terms energy: -129.290923 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -18.865 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: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -393.222833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.222833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.222833 (E_RNA) where: Base-Base interactions energy: -272.937 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.133 local terms energy: -120.153031 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -20.334 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -32.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -376.623661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.623661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.623661 (E_RNA) where: Base-Base interactions energy: -259.938 where: short stacking energy: -119.760 Base-Backbone interact. energy: -1.032 local terms energy: -115.653370 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -19.669 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -33.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -363.946605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.946605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.946605 (E_RNA) where: Base-Base interactions energy: -249.328 where: short stacking energy: -113.368 Base-Backbone interact. energy: -0.490 local terms energy: -114.128709 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -19.888 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -32.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -363.909663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.909663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.909663 (E_RNA) where: Base-Base interactions energy: -245.850 where: short stacking energy: -113.887 Base-Backbone interact. energy: -0.002 local terms energy: -118.058088 where: bonds (distance) C4'-P energy: -19.624 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -33.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -331.481801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.481801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.481801 (E_RNA) where: Base-Base interactions energy: -225.013 where: short stacking energy: -93.999 Base-Backbone interact. energy: 1.482 local terms energy: -107.950854 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -22.612 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.848 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -258.218604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.218604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.218604 (E_RNA) where: Base-Base interactions energy: -181.710 where: short stacking energy: -78.671 Base-Backbone interact. energy: -0.152 local terms energy: -76.356832 where: bonds (distance) C4'-P energy: -9.586 bonds (distance) P-C4' energy: -16.323 flat angles C4'-P-C4' energy: -21.101 flat angles P-C4'-P energy: -10.240 tors. eta vs tors. theta energy: -19.107 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: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -124.384596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.384596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.384596 (E_RNA) where: Base-Base interactions energy: -45.651 where: short stacking energy: -27.671 Base-Backbone interact. energy: -0.466 local terms energy: -78.267594 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -9.772 tors. eta vs tors. theta energy: -2.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -163.996545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.996545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.996545 (E_RNA) where: Base-Base interactions energy: -92.767 where: short stacking energy: -57.982 Base-Backbone interact. energy: 5.334 local terms energy: -76.562697 where: bonds (distance) C4'-P energy: -17.626 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -8.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -103.305020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.305020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.305020 (E_RNA) where: Base-Base interactions energy: -37.601 where: short stacking energy: -33.490 Base-Backbone interact. energy: -1.337 local terms energy: -64.366269 where: bonds (distance) C4'-P energy: -14.134 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -18.217 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: 3.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -395.825248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.825248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.825248 (E_RNA) where: Base-Base interactions energy: -270.613 where: short stacking energy: -118.179 Base-Backbone interact. energy: -0.001 local terms energy: -125.211275 where: bonds (distance) C4'-P energy: -18.347 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -15.826 tors. eta vs tors. theta energy: -37.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -386.424271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.424271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.424271 (E_RNA) where: Base-Base interactions energy: -261.652 where: short stacking energy: -114.232 Base-Backbone interact. energy: -0.856 local terms energy: -123.916106 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -23.422 flat angles C4'-P-C4' energy: -24.439 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -34.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -376.816851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.816851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.816851 (E_RNA) where: Base-Base interactions energy: -249.619 where: short stacking energy: -115.626 Base-Backbone interact. energy: -0.006 local terms energy: -127.191737 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -365.607686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.607686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.607686 (E_RNA) where: Base-Base interactions energy: -248.329 where: short stacking energy: -109.360 Base-Backbone interact. energy: -0.053 local terms energy: -117.225734 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -21.362 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -31.170 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: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -342.577842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.577842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.577842 (E_RNA) where: Base-Base interactions energy: -235.350 where: short stacking energy: -108.144 Base-Backbone interact. energy: -0.170 local terms energy: -107.058236 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -18.172 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -317.236849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.236849 (E_RNA) where: Base-Base interactions energy: -210.827 where: short stacking energy: -82.974 Base-Backbone interact. energy: 0.229 local terms energy: -106.639347 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -22.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -281.647890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.647890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.647890 (E_RNA) where: Base-Base interactions energy: -177.054 where: short stacking energy: -76.202 Base-Backbone interact. energy: -0.829 local terms energy: -103.764980 where: bonds (distance) C4'-P energy: -15.561 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -15.618 tors. eta vs tors. theta energy: -28.884 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: 6 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -125.748656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.748656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.748656 (E_RNA) where: Base-Base interactions energy: -48.325 where: short stacking energy: -45.808 Base-Backbone interact. energy: -0.157 local terms energy: -77.267254 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -20.580 flat angles C4'-P-C4' energy: -20.286 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -109.944948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.944948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.944948 (E_RNA) where: Base-Base interactions energy: -44.874 where: short stacking energy: -39.082 Base-Backbone interact. energy: -0.386 local terms energy: -64.684909 where: bonds (distance) C4'-P energy: -15.146 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -4.221 tors. eta vs tors. theta energy: 0.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -109.919380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.919380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.919380 (E_RNA) where: Base-Base interactions energy: -52.213 where: short stacking energy: -36.278 Base-Backbone interact. energy: -0.131 local terms energy: -57.575170 where: bonds (distance) C4'-P energy: -18.422 bonds (distance) P-C4' energy: -15.953 flat angles C4'-P-C4' energy: -19.904 flat angles P-C4'-P energy: -7.219 tors. eta vs tors. theta energy: 3.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -395.887952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.887952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.887952 (E_RNA) where: Base-Base interactions energy: -273.691 where: short stacking energy: -124.266 Base-Backbone interact. energy: -0.908 local terms energy: -121.289157 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -25.695 flat angles C4'-P-C4' energy: -24.562 flat angles P-C4'-P energy: -14.260 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: 2, replica: 1 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -386.957420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.957420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.957420 (E_RNA) where: Base-Base interactions energy: -261.229 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.001 local terms energy: -125.727866 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -373.540818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.540818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.540818 (E_RNA) where: Base-Base interactions energy: -250.124 where: short stacking energy: -112.574 Base-Backbone interact. energy: 0.033 local terms energy: -123.449726 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -18.233 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: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -368.095876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.095876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.095876 (E_RNA) where: Base-Base interactions energy: -246.352 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.276 local terms energy: -121.468718 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -23.448 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -33.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -357.144767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.144767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.144767 (E_RNA) where: Base-Base interactions energy: -244.800 where: short stacking energy: -115.442 Base-Backbone interact. energy: -0.004 local terms energy: -112.340967 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -33.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -315.582369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.582369 (E_RNA) where: Base-Base interactions energy: -208.164 where: short stacking energy: -92.627 Base-Backbone interact. energy: -0.836 local terms energy: -106.582714 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.151 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -293.519632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.519632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.519632 (E_RNA) where: Base-Base interactions energy: -200.713 where: short stacking energy: -84.728 Base-Backbone interact. energy: -0.116 local terms energy: -92.690916 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -18.130 flat angles P-C4'-P energy: -14.752 tors. eta vs tors. theta energy: -19.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -135.494697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.494697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.494697 (E_RNA) where: Base-Base interactions energy: -57.823 where: short stacking energy: -46.105 Base-Backbone interact. energy: 0.093 local terms energy: -77.765102 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -15.710 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -5.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -113.445045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.445045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.445045 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -35.760 Base-Backbone interact. energy: 0.517 local terms energy: -75.481316 where: bonds (distance) C4'-P energy: -16.541 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: 1.545 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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -110.491473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.491473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.491473 (E_RNA) where: Base-Base interactions energy: -42.421 where: short stacking energy: -34.256 Base-Backbone interact. energy: -0.342 local terms energy: -67.728150 where: bonds (distance) C4'-P energy: -14.703 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -20.021 flat angles P-C4'-P energy: -5.618 tors. eta vs tors. theta energy: -1.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -389.545552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.545552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.545552 (E_RNA) where: Base-Base interactions energy: -263.943 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.015 local terms energy: -125.587027 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.098 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: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -390.558676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.558676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.558676 (E_RNA) where: Base-Base interactions energy: -267.434 where: short stacking energy: -119.353 Base-Backbone interact. energy: -0.349 local terms energy: -122.775477 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -26.996 flat angles P-C4'-P energy: -17.649 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: 3, replica: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -379.549808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.549808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.549808 (E_RNA) where: Base-Base interactions energy: -258.223 where: short stacking energy: -118.805 Base-Backbone interact. energy: -0.077 local terms energy: -121.249685 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.362 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -361.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.463461 (E_RNA) where: Base-Base interactions energy: -234.595 where: short stacking energy: -100.703 Base-Backbone interact. energy: -0.044 local terms energy: -126.825085 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -26.796 flat angles P-C4'-P energy: -20.015 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: 5, replica: 7 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -363.371250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.371250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.371250 (E_RNA) where: Base-Base interactions energy: -239.421 where: short stacking energy: -104.234 Base-Backbone interact. energy: -0.001 local terms energy: -123.949194 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -30.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -327.135537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.135537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.135537 (E_RNA) where: Base-Base interactions energy: -221.737 where: short stacking energy: -91.173 Base-Backbone interact. energy: -0.393 local terms energy: -105.004909 where: bonds (distance) C4'-P energy: -15.974 bonds (distance) P-C4' energy: -17.306 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -13.036 tors. eta vs tors. theta energy: -30.394 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -294.881573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.881573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.881573 (E_RNA) where: Base-Base interactions energy: -190.861 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.412 local terms energy: -103.607893 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -23.719 flat angles P-C4'-P energy: -14.385 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: 8, replica: 2 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -158.683658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.683658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.683658 (E_RNA) where: Base-Base interactions energy: -74.754 where: short stacking energy: -33.092 Base-Backbone interact. energy: 0.019 local terms energy: -83.949089 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -20.522 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -4.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -122.800929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.800929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.800929 (E_RNA) where: Base-Base interactions energy: -42.568 where: short stacking energy: -43.768 Base-Backbone interact. energy: -0.744 local terms energy: -79.488338 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -22.605 flat angles P-C4'-P energy: -13.918 tors. eta vs tors. theta energy: -6.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -114.205337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.205337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.205337 (E_RNA) where: Base-Base interactions energy: -41.822 where: short stacking energy: -41.822 Base-Backbone interact. energy: 2.878 local terms energy: -75.261635 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -18.167 flat angles P-C4'-P energy: -11.963 tors. eta vs tors. theta energy: -6.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -392.818194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.818194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.818194 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -113.835 Base-Backbone interact. energy: -1.788 local terms energy: -131.776636 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -37.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -389.122301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.122301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.122301 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -115.713 Base-Backbone interact. energy: -1.324 local terms energy: -120.393147 where: bonds (distance) C4'-P energy: -21.743 bonds (distance) P-C4' energy: -20.507 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -372.058652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.058652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.058652 (E_RNA) where: Base-Base interactions energy: -254.452 where: short stacking energy: -105.152 Base-Backbone interact. energy: -0.043 local terms energy: -117.563497 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -16.829 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -372.396762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.396762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.396762 (E_RNA) where: Base-Base interactions energy: -257.473 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.165 local terms energy: -114.758962 where: bonds (distance) C4'-P energy: -13.152 bonds (distance) P-C4' energy: -20.333 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -20.231 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: 5, replica: 7 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -372.493376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.493376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.493376 (E_RNA) where: Base-Base interactions energy: -251.840 where: short stacking energy: -112.750 Base-Backbone interact. energy: -0.015 local terms energy: -120.638867 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -11.549 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -309.444309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.444309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.444309 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -87.326 Base-Backbone interact. energy: -0.221 local terms energy: -94.739363 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -19.144 flat angles P-C4'-P energy: -11.409 tors. eta vs tors. theta energy: -19.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -315.870885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.870885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.870885 (E_RNA) where: Base-Base interactions energy: -214.483 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.016 local terms energy: -101.372282 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -31.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -162.280332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.280332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.280332 (E_RNA) where: Base-Base interactions energy: -84.709 where: short stacking energy: -41.485 Base-Backbone interact. energy: -0.289 local terms energy: -77.281864 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -12.993 flat angles P-C4'-P energy: -10.149 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -112.405659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.405659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.405659 (E_RNA) where: Base-Base interactions energy: -44.309 where: short stacking energy: -39.734 Base-Backbone interact. energy: -0.441 local terms energy: -67.655748 where: bonds (distance) C4'-P energy: -11.899 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -20.481 flat angles P-C4'-P energy: -13.582 tors. eta vs tors. theta energy: -6.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -107.430307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.430307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.430307 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -29.592 Base-Backbone interact. energy: 0.965 local terms energy: -62.552584 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -8.940 tors. eta vs tors. theta energy: 2.961 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: 1, replica: 10 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -393.913080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.913080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.913080 (E_RNA) where: Base-Base interactions energy: -268.585 where: short stacking energy: -125.606 Base-Backbone interact. energy: -0.489 local terms energy: -124.839162 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -28.599 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -40.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -391.683393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.683393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.683393 (E_RNA) where: Base-Base interactions energy: -263.874 where: short stacking energy: -122.116 Base-Backbone interact. energy: -0.621 local terms energy: -127.188389 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -38.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -379.086437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.086437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.086437 (E_RNA) where: Base-Base interactions energy: -255.161 where: short stacking energy: -116.328 Base-Backbone interact. energy: -0.757 local terms energy: -123.167840 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -32.688 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -373.948786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.948786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.948786 (E_RNA) where: Base-Base interactions energy: -259.094 where: short stacking energy: -110.254 Base-Backbone interact. energy: -0.101 local terms energy: -114.753191 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -15.580 flat angles C4'-P-C4' energy: -25.003 flat angles P-C4'-P energy: -14.692 tors. eta vs tors. theta energy: -35.464 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: 7 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -372.621348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.621348 (E_RNA) where: Base-Base interactions energy: -251.344 where: short stacking energy: -113.230 Base-Backbone interact. energy: -0.007 local terms energy: -121.270105 where: bonds (distance) C4'-P energy: -13.844 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -307.264662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.264662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.264662 (E_RNA) where: Base-Base interactions energy: -207.953 where: short stacking energy: -82.192 Base-Backbone interact. energy: -0.180 local terms energy: -99.131287 where: bonds (distance) C4'-P energy: -11.965 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -23.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -302.524688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.524688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.524688 (E_RNA) where: Base-Base interactions energy: -198.295 where: short stacking energy: -91.197 Base-Backbone interact. energy: -0.431 local terms energy: -103.798695 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -30.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -173.134885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.134885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.134885 (E_RNA) where: Base-Base interactions energy: -88.996 where: short stacking energy: -54.210 Base-Backbone interact. energy: 0.619 local terms energy: -84.757301 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -10.240 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: 6 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -126.387189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.387189 (E_RNA) where: Base-Base interactions energy: -60.265 where: short stacking energy: -40.325 Base-Backbone interact. energy: 1.403 local terms energy: -67.525739 where: bonds (distance) C4'-P energy: -16.641 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -13.085 flat angles P-C4'-P energy: -12.159 tors. eta vs tors. theta energy: -2.911 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: 8 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -105.192328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.192328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.192328 (E_RNA) where: Base-Base interactions energy: -37.815 where: short stacking energy: -22.373 Base-Backbone interact. energy: -0.605 local terms energy: -66.772220 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -18.622 flat angles P-C4'-P energy: -10.883 tors. eta vs tors. theta energy: -0.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -390.725870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.725870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.725870 (E_RNA) where: Base-Base interactions energy: -261.984 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.024 local terms energy: -128.718479 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.344 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: 2, replica: 1 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -377.384556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.384556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.384556 (E_RNA) where: Base-Base interactions energy: -258.449 where: short stacking energy: -113.971 Base-Backbone interact. energy: -0.101 local terms energy: -118.834035 where: bonds (distance) C4'-P energy: -19.079 bonds (distance) P-C4' energy: -21.075 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -36.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -376.407676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.407676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.407676 (E_RNA) where: Base-Base interactions energy: -255.166 where: short stacking energy: -118.914 Base-Backbone interact. energy: -0.621 local terms energy: -120.620860 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -18.550 flat angles P-C4'-P energy: -20.856 tors. eta vs tors. theta energy: -38.013 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: 4 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -366.190156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.190156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.190156 (E_RNA) where: Base-Base interactions energy: -250.201 where: short stacking energy: -117.540 Base-Backbone interact. energy: -0.002 local terms energy: -115.987902 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -18.241 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: -31.783 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: 5, replica: 7 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -351.309183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.309183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.309183 (E_RNA) where: Base-Base interactions energy: -243.518 where: short stacking energy: -102.756 Base-Backbone interact. energy: 0.143 local terms energy: -107.933592 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -310.256793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.256793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.256793 (E_RNA) where: Base-Base interactions energy: -202.020 where: short stacking energy: -96.090 Base-Backbone interact. energy: -0.455 local terms energy: -107.782283 where: bonds (distance) C4'-P energy: -17.172 bonds (distance) P-C4' energy: -20.079 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -25.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -292.759483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.759483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.759483 (E_RNA) where: Base-Base interactions energy: -201.615 where: short stacking energy: -76.055 Base-Backbone interact. energy: -0.256 local terms energy: -90.887843 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -15.937 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: 8, replica: 2 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -177.837656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.837656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.837656 (E_RNA) where: Base-Base interactions energy: -98.021 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.086 local terms energy: -79.730275 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -20.165 flat angles C4'-P-C4' energy: -18.433 flat angles P-C4'-P energy: -7.014 tors. eta vs tors. theta energy: -14.818 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: 6 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -165.425723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.425723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.425723 (E_RNA) where: Base-Base interactions energy: -81.550 where: short stacking energy: -63.819 Base-Backbone interact. energy: 1.805 local terms energy: -85.680553 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -16.943 flat angles P-C4'-P energy: -13.179 tors. eta vs tors. theta energy: -15.065 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: 8 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -98.061998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.061998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.061998 (E_RNA) where: Base-Base interactions energy: -28.606 where: short stacking energy: -28.766 Base-Backbone interact. energy: -0.119 local terms energy: -69.337120 where: bonds (distance) C4'-P energy: -13.353 bonds (distance) P-C4' energy: -18.864 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -14.836 tors. eta vs tors. theta energy: -3.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -391.916132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.916132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.916132 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -119.371 Base-Backbone interact. energy: -0.002 local terms energy: -125.360125 where: bonds (distance) C4'-P energy: -20.322 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -35.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -389.075814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.075814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.075814 (E_RNA) where: Base-Base interactions energy: -265.145 where: short stacking energy: -116.247 Base-Backbone interact. energy: -1.503 local terms energy: -122.428022 where: bonds (distance) C4'-P energy: -16.796 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -18.424 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -369.005102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.005102 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -120.514 Base-Backbone interact. energy: -0.157 local terms energy: -117.121707 where: bonds (distance) C4'-P energy: -16.264 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -12.306 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: 4 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -383.682603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.682603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.682603 (E_RNA) where: Base-Base interactions energy: -261.238 where: short stacking energy: -110.492 Base-Backbone interact. energy: -0.075 local terms energy: -122.369956 where: bonds (distance) C4'-P energy: -19.982 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -352.554846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.554846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.554846 (E_RNA) where: Base-Base interactions energy: -247.008 where: short stacking energy: -111.688 Base-Backbone interact. energy: -0.111 local terms energy: -105.435886 where: bonds (distance) C4'-P energy: -19.156 bonds (distance) P-C4' energy: -17.255 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -12.248 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -297.650780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.650780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.650780 (E_RNA) where: Base-Base interactions energy: -203.310 where: short stacking energy: -90.817 Base-Backbone interact. energy: -0.307 local terms energy: -94.033285 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -18.376 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -7.746 tors. eta vs tors. theta energy: -26.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -282.371941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.371941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.371941 (E_RNA) where: Base-Base interactions energy: -189.734 where: short stacking energy: -81.238 Base-Backbone interact. energy: -0.179 local terms energy: -92.459722 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -16.188 flat angles C4'-P-C4' energy: -21.541 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -17.985 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: 2 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -114.963722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.963722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.963722 (E_RNA) where: Base-Base interactions energy: -47.761 where: short stacking energy: -36.412 Base-Backbone interact. energy: -0.304 local terms energy: -66.898231 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -16.018 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: 1.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -121.232986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.232986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.232986 (E_RNA) where: Base-Base interactions energy: -52.543 where: short stacking energy: -30.074 Base-Backbone interact. energy: -0.392 local terms energy: -68.298495 where: bonds (distance) C4'-P energy: -21.600 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -21.142 flat angles P-C4'-P energy: -7.429 tors. eta vs tors. theta energy: 5.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -108.386876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.386876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.386876 (E_RNA) where: Base-Base interactions energy: -45.675 where: short stacking energy: -38.369 Base-Backbone interact. energy: -0.230 local terms energy: -62.481872 where: bonds (distance) C4'-P energy: -16.021 bonds (distance) P-C4' energy: -13.269 flat angles C4'-P-C4' energy: -16.300 flat angles P-C4'-P energy: -10.070 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: 1 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -391.835565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.835565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.835565 (E_RNA) where: Base-Base interactions energy: -268.563 where: short stacking energy: -121.310 Base-Backbone interact. energy: -0.470 local terms energy: -122.802523 where: bonds (distance) C4'-P energy: -22.996 bonds (distance) P-C4' energy: -19.169 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -19.493 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: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -385.907019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.907019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.907019 (E_RNA) where: Base-Base interactions energy: -270.579 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.204 local terms energy: -115.124323 where: bonds (distance) C4'-P energy: -18.608 bonds (distance) P-C4' energy: -22.679 flat angles C4'-P-C4' energy: -25.775 flat angles P-C4'-P energy: -11.674 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -381.217324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.217324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.217324 (E_RNA) where: Base-Base interactions energy: -252.333 where: short stacking energy: -109.065 Base-Backbone interact. energy: -0.003 local terms energy: -128.881496 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -29.382 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -382.189767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.189767 (E_RNA) where: Base-Base interactions energy: -255.780 where: short stacking energy: -113.712 Base-Backbone interact. energy: -0.335 local terms energy: -126.074908 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -20.551 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -19.018 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: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -367.222844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.222844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.222844 (E_RNA) where: Base-Base interactions energy: -250.925 where: short stacking energy: -118.001 Base-Backbone interact. energy: -0.175 local terms energy: -116.122455 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -294.836524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.836524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.836524 (E_RNA) where: Base-Base interactions energy: -196.939 where: short stacking energy: -85.980 Base-Backbone interact. energy: -0.148 local terms energy: -97.749295 where: bonds (distance) C4'-P energy: -17.290 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -11.546 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: 7, replica: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -299.296871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.296871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.296871 (E_RNA) where: Base-Base interactions energy: -191.216 where: short stacking energy: -81.925 Base-Backbone interact. energy: -0.002 local terms energy: -108.078674 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -20.010 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: 8, replica: 8 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -131.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.311115 (E_RNA) where: Base-Base interactions energy: -55.402 where: short stacking energy: -43.185 Base-Backbone interact. energy: -0.291 local terms energy: -75.617329 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -14.052 flat angles P-C4'-P energy: -17.144 tors. eta vs tors. theta energy: -0.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -123.948765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.948765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.948765 (E_RNA) where: Base-Base interactions energy: -37.693 where: short stacking energy: -31.092 Base-Backbone interact. energy: -0.174 local terms energy: -86.082084 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -13.860 tors. eta vs tors. theta energy: -5.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -110.711967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.711967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.711967 (E_RNA) where: Base-Base interactions energy: -45.549 where: short stacking energy: -36.675 Base-Backbone interact. energy: -0.348 local terms energy: -64.815223 where: bonds (distance) C4'-P energy: -16.792 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -13.653 flat angles P-C4'-P energy: -10.867 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: 1, replica: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -388.648148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.648148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.648148 (E_RNA) where: Base-Base interactions energy: -261.915 where: short stacking energy: -117.996 Base-Backbone interact. energy: -0.090 local terms energy: -126.643441 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -38.593 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: 2, replica: 1 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -384.059598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.059598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.059598 (E_RNA) where: Base-Base interactions energy: -263.930 where: short stacking energy: -120.216 Base-Backbone interact. energy: -1.153 local terms energy: -118.976813 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -20.467 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -21.195 tors. eta vs tors. theta energy: -36.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -382.223632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.223632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.223632 (E_RNA) where: Base-Base interactions energy: -259.676 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.066 local terms energy: -122.481687 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -19.627 flat angles C4'-P-C4' energy: -22.504 flat angles P-C4'-P energy: -21.338 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -367.326723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.326723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.326723 (E_RNA) where: Base-Base interactions energy: -256.685 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.421 local terms energy: -110.220481 where: bonds (distance) C4'-P energy: -18.725 bonds (distance) P-C4' energy: -16.480 flat angles C4'-P-C4' energy: -21.803 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -360.498651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.498651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.498651 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -109.609 Base-Backbone interact. energy: -0.043 local terms energy: -113.763362 where: bonds (distance) C4'-P energy: -17.412 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -22.884 flat angles P-C4'-P energy: -17.746 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: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -310.826275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.826275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.826275 (E_RNA) where: Base-Base interactions energy: -207.412 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.202 local terms energy: -103.212484 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -26.326 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -289.201801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.201801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.201801 (E_RNA) where: Base-Base interactions energy: -194.414 where: short stacking energy: -86.501 Base-Backbone interact. energy: -0.029 local terms energy: -94.758356 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -16.813 flat angles P-C4'-P energy: -14.028 tors. eta vs tors. theta energy: -23.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -120.641826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.641826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.641826 (E_RNA) where: Base-Base interactions energy: -47.139 where: short stacking energy: -38.674 Base-Backbone interact. energy: 0.249 local terms energy: -73.751858 where: bonds (distance) C4'-P energy: -14.358 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -18.811 flat angles P-C4'-P energy: -13.575 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: 9, replica: 6 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -121.419191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.419191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.419191 (E_RNA) where: Base-Base interactions energy: -54.228 where: short stacking energy: -43.778 Base-Backbone interact. energy: -0.305 local terms energy: -66.886134 where: bonds (distance) C4'-P energy: -16.568 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -20.377 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: 2.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -117.021056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.021056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.021056 (E_RNA) where: Base-Base interactions energy: -48.795 where: short stacking energy: -37.427 Base-Backbone interact. energy: -0.384 local terms energy: -67.841561 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -18.347 flat angles C4'-P-C4' energy: -11.320 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -7.441 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: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -394.432691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.432691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.432691 (E_RNA) where: Base-Base interactions energy: -262.758 where: short stacking energy: -119.009 Base-Backbone interact. energy: -0.348 local terms energy: -131.327330 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -19.093 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: 2, replica: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -380.827783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.827783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.827783 (E_RNA) where: Base-Base interactions energy: -256.343 where: short stacking energy: -115.285 Base-Backbone interact. energy: -0.203 local terms energy: -124.281197 where: bonds (distance) C4'-P energy: -19.244 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -24.390 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -377.391875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.391875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.391875 (E_RNA) where: Base-Base interactions energy: -254.286 where: short stacking energy: -108.287 Base-Backbone interact. energy: -0.282 local terms energy: -122.823757 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -34.983 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: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -366.232727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.232727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.232727 (E_RNA) where: Base-Base interactions energy: -246.874 where: short stacking energy: -114.681 Base-Backbone interact. energy: -0.748 local terms energy: -118.610710 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -23.559 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -33.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -370.971312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.971312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.971312 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -114.347 Base-Backbone interact. energy: -0.007 local terms energy: -116.856687 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.246 flat angles C4'-P-C4' energy: -26.633 flat angles P-C4'-P energy: -15.075 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -325.264366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.264366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.264366 (E_RNA) where: Base-Base interactions energy: -210.209 where: short stacking energy: -95.163 Base-Backbone interact. energy: -0.545 local terms energy: -114.510201 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.186 tors. eta vs tors. theta energy: -29.587 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: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -261.758544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.758544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.758544 (E_RNA) where: Base-Base interactions energy: -159.906 where: short stacking energy: -72.487 Base-Backbone interact. energy: -0.626 local terms energy: -101.226552 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -15.099 tors. eta vs tors. theta energy: -20.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -135.973397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.973397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.973397 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -31.825 Base-Backbone interact. energy: -0.521 local terms energy: -63.942889 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -12.474 flat angles P-C4'-P energy: -9.264 tors. eta vs tors. theta energy: -0.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -111.484530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.484530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.484530 (E_RNA) where: Base-Base interactions energy: -40.736 where: short stacking energy: -24.082 Base-Backbone interact. energy: 1.931 local terms energy: -72.679976 where: bonds (distance) C4'-P energy: -21.320 bonds (distance) P-C4' energy: -21.894 flat angles C4'-P-C4' energy: -21.907 flat angles P-C4'-P energy: -10.123 tors. eta vs tors. theta energy: 2.564 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -105.418411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.418411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.418411 (E_RNA) where: Base-Base interactions energy: -37.937 where: short stacking energy: -27.842 Base-Backbone interact. energy: 0.038 local terms energy: -67.518842 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -17.903 flat angles P-C4'-P energy: -10.570 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: 1, replica: 9 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -396.675006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.675006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.675006 (E_RNA) where: Base-Base interactions energy: -276.785 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.150 local terms energy: -119.740693 where: bonds (distance) C4'-P energy: -24.395 bonds (distance) P-C4' energy: -22.209 flat angles C4'-P-C4' energy: -24.470 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -388.843322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.843322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.843322 (E_RNA) where: Base-Base interactions energy: -267.025 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.462 local terms energy: -121.356044 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -15.474 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -371.441891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.441891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.441891 (E_RNA) where: Base-Base interactions energy: -246.151 where: short stacking energy: -105.334 Base-Backbone interact. energy: -0.003 local terms energy: -125.288392 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -31.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -379.266391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.266391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.266391 (E_RNA) where: Base-Base interactions energy: -257.356 where: short stacking energy: -113.304 Base-Backbone interact. energy: -0.010 local terms energy: -121.900520 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -34.219 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -339.018256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.018256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.018256 (E_RNA) where: Base-Base interactions energy: -227.028 where: short stacking energy: -101.565 Base-Backbone interact. energy: -1.229 local terms energy: -110.761899 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -23.632 flat angles P-C4'-P energy: -14.235 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -310.760594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.760594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.760594 (E_RNA) where: Base-Base interactions energy: -207.535 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.176 local terms energy: -103.049566 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -232.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.693949 (E_RNA) where: Base-Base interactions energy: -153.718 where: short stacking energy: -61.116 Base-Backbone interact. energy: -0.030 local terms energy: -78.945929 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -15.809 flat angles C4'-P-C4' energy: -15.881 flat angles P-C4'-P energy: -11.760 tors. eta vs tors. theta energy: -11.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -157.463614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.463614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.463614 (E_RNA) where: Base-Base interactions energy: -87.916 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.109 local terms energy: -69.438795 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -15.207 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -0.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -114.731398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.731398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.731398 (E_RNA) where: Base-Base interactions energy: -42.581 where: short stacking energy: -24.303 Base-Backbone interact. energy: -1.184 local terms energy: -70.966511 where: bonds (distance) C4'-P energy: -16.985 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -16.003 tors. eta vs tors. theta energy: 6.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -125.182602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.182602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.182602 (E_RNA) where: Base-Base interactions energy: -53.329 where: short stacking energy: -30.469 Base-Backbone interact. energy: -0.197 local terms energy: -71.657008 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -395.585984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.585984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.585984 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -120.049 Base-Backbone interact. energy: -1.405 local terms energy: -128.316157 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -39.299 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: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -369.494957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.494957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.494957 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -102.205 Base-Backbone interact. energy: -0.056 local terms energy: -117.037719 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -22.923 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -30.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -381.114987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.114987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.114987 (E_RNA) where: Base-Base interactions energy: -255.915 where: short stacking energy: -109.499 Base-Backbone interact. energy: -0.171 local terms energy: -125.028743 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -31.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -367.767009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.767009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.767009 (E_RNA) where: Base-Base interactions energy: -252.180 where: short stacking energy: -114.269 Base-Backbone interact. energy: -0.017 local terms energy: -115.570062 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -22.955 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -32.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -354.119345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.119345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.119345 (E_RNA) where: Base-Base interactions energy: -243.449 where: short stacking energy: -109.212 Base-Backbone interact. energy: -0.242 local terms energy: -110.428200 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -20.035 flat angles C4'-P-C4' energy: -23.605 flat angles P-C4'-P energy: -17.627 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: 6, replica: 3 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -301.108906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.108906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.108906 (E_RNA) where: Base-Base interactions energy: -195.051 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.742 local terms energy: -105.315045 where: bonds (distance) C4'-P energy: -18.952 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -27.018 flat angles P-C4'-P energy: -6.974 tors. eta vs tors. theta energy: -26.208 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: 451 Temperature: 1.200000 Total energy: -225.040909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.040909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.040909 (E_RNA) where: Base-Base interactions energy: -139.351 where: short stacking energy: -62.163 Base-Backbone interact. energy: -0.294 local terms energy: -85.395895 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.142 flat angles C4'-P-C4' energy: -20.012 flat angles P-C4'-P energy: -10.267 tors. eta vs tors. theta energy: -13.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -170.304064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.304064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.304064 (E_RNA) where: Base-Base interactions energy: -96.424 where: short stacking energy: -37.667 Base-Backbone interact. energy: 1.673 local terms energy: -75.552728 where: bonds (distance) C4'-P energy: -16.459 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -21.467 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: 0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -114.087154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.087154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.087154 (E_RNA) where: Base-Base interactions energy: -43.030 where: short stacking energy: -40.211 Base-Backbone interact. energy: -0.824 local terms energy: -70.233017 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -9.445 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: 0.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -113.361615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.361615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.361615 (E_RNA) where: Base-Base interactions energy: -45.955 where: short stacking energy: -26.474 Base-Backbone interact. energy: 0.301 local terms energy: -67.707143 where: bonds (distance) C4'-P energy: -19.718 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -18.389 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: 4.566 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: 1 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -385.019433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.019433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.019433 (E_RNA) where: Base-Base interactions energy: -260.329 where: short stacking energy: -105.279 Base-Backbone interact. energy: -0.003 local terms energy: -124.687784 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -25.383 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -33.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -384.240831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.240831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.240831 (E_RNA) where: Base-Base interactions energy: -252.484 where: short stacking energy: -109.412 Base-Backbone interact. energy: -0.471 local terms energy: -131.286499 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -35.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -373.616473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.616473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.616473 (E_RNA) where: Base-Base interactions energy: -254.694 where: short stacking energy: -111.007 Base-Backbone interact. energy: -0.220 local terms energy: -118.702353 where: bonds (distance) C4'-P energy: -20.496 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -15.743 tors. eta vs tors. theta energy: -35.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -365.624777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.624777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.624777 (E_RNA) where: Base-Base interactions energy: -251.727 where: short stacking energy: -114.517 Base-Backbone interact. energy: -0.765 local terms energy: -113.133236 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -17.638 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -33.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -356.261612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.261612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.261612 (E_RNA) where: Base-Base interactions energy: -246.448 where: short stacking energy: -109.559 Base-Backbone interact. energy: -0.003 local terms energy: -109.811039 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.698 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -11.680 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -298.976713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.976713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.976713 (E_RNA) where: Base-Base interactions energy: -200.012 where: short stacking energy: -76.360 Base-Backbone interact. energy: -1.279 local terms energy: -97.685629 where: bonds (distance) C4'-P energy: -15.576 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -19.307 flat angles P-C4'-P energy: -14.929 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -243.390245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.390245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.390245 (E_RNA) where: Base-Base interactions energy: -152.134 where: short stacking energy: -67.877 Base-Backbone interact. energy: 0.496 local terms energy: -91.752421 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -15.827 flat angles C4'-P-C4' energy: -21.381 flat angles P-C4'-P energy: -10.590 tors. eta vs tors. theta energy: -22.730 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: 8, replica: 6 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -175.894915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.894915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.894915 (E_RNA) where: Base-Base interactions energy: -96.147 where: short stacking energy: -46.028 Base-Backbone interact. energy: -1.117 local terms energy: -78.630883 where: bonds (distance) C4'-P energy: -17.383 bonds (distance) P-C4' energy: -20.207 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -8.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -131.237975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.237975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.237975 (E_RNA) where: Base-Base interactions energy: -65.983 where: short stacking energy: -45.315 Base-Backbone interact. energy: -0.288 local terms energy: -64.966865 where: bonds (distance) C4'-P energy: -11.748 bonds (distance) P-C4' energy: -16.087 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -2.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -114.805702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.805702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.805702 (E_RNA) where: Base-Base interactions energy: -37.031 where: short stacking energy: -32.935 Base-Backbone interact. energy: -0.490 local terms energy: -77.284968 where: bonds (distance) C4'-P energy: -14.476 bonds (distance) P-C4' energy: -17.660 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -2.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -399.140753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.140753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.140753 (E_RNA) where: Base-Base interactions energy: -277.206 where: short stacking energy: -110.692 Base-Backbone interact. energy: -0.615 local terms energy: -121.318989 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.820 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: 2, replica: 7 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -386.886185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.886185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.886185 (E_RNA) where: Base-Base interactions energy: -261.995 where: short stacking energy: -119.460 Base-Backbone interact. energy: -0.002 local terms energy: -124.888250 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -373.857681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.857681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.857681 (E_RNA) where: Base-Base interactions energy: -247.745 where: short stacking energy: -110.969 Base-Backbone interact. energy: -0.001 local terms energy: -126.111391 where: bonds (distance) C4'-P energy: -24.354 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -377.936484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.936484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.936484 (E_RNA) where: Base-Base interactions energy: -261.977 where: short stacking energy: -116.341 Base-Backbone interact. energy: 0.594 local terms energy: -116.553044 where: bonds (distance) C4'-P energy: -21.601 bonds (distance) P-C4' energy: -16.315 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.891 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -364.367575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.367575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.367575 (E_RNA) where: Base-Base interactions energy: -251.891 where: short stacking energy: -104.235 Base-Backbone interact. energy: -0.006 local terms energy: -112.470223 where: bonds (distance) C4'-P energy: -21.365 bonds (distance) P-C4' energy: -17.136 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -31.605 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: 3 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -306.619729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.619729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.619729 (E_RNA) where: Base-Base interactions energy: -209.271 where: short stacking energy: -90.843 Base-Backbone interact. energy: -1.610 local terms energy: -95.739157 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.202 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -25.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -242.612566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.612566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.612566 (E_RNA) where: Base-Base interactions energy: -145.706 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.123 local terms energy: -96.783217 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -16.856 flat angles C4'-P-C4' energy: -20.170 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -22.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -123.830039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.830039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.830039 (E_RNA) where: Base-Base interactions energy: -44.343 where: short stacking energy: -39.124 Base-Backbone interact. energy: 0.240 local terms energy: -79.727476 where: bonds (distance) C4'-P energy: -17.895 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -18.311 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -7.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -158.773112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.773112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.773112 (E_RNA) where: Base-Base interactions energy: -97.321 where: short stacking energy: -52.013 Base-Backbone interact. energy: 0.634 local terms energy: -62.086279 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -9.406 flat angles P-C4'-P energy: -5.409 tors. eta vs tors. theta energy: -4.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -102.453304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.453304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.453304 (E_RNA) where: Base-Base interactions energy: -34.604 where: short stacking energy: -34.604 Base-Backbone interact. energy: -0.441 local terms energy: -67.408271 where: bonds (distance) C4'-P energy: -16.604 bonds (distance) P-C4' energy: -18.067 flat angles C4'-P-C4' energy: -13.969 flat angles P-C4'-P energy: -13.062 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: 1, replica: 7 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -388.591311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.591311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.591311 (E_RNA) where: Base-Base interactions energy: -259.764 where: short stacking energy: -117.661 Base-Backbone interact. energy: -0.010 local terms energy: -128.817919 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -24.284 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -384.827336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.827336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.827336 (E_RNA) where: Base-Base interactions energy: -258.494 where: short stacking energy: -120.798 Base-Backbone interact. energy: -0.787 local terms energy: -125.546724 where: bonds (distance) C4'-P energy: -21.833 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -377.263597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.263597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.263597 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -114.171 Base-Backbone interact. energy: -0.795 local terms energy: -120.751563 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -33.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -371.911792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.911792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.911792 (E_RNA) where: Base-Base interactions energy: -248.581 where: short stacking energy: -115.621 Base-Backbone interact. energy: 1.045 local terms energy: -124.375825 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -28.963 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -32.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -374.948613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.948613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.948613 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -119.841 Base-Backbone interact. energy: -0.007 local terms energy: -117.151362 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -298.566568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.566568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.566568 (E_RNA) where: Base-Base interactions energy: -189.756 where: short stacking energy: -83.429 Base-Backbone interact. energy: -0.597 local terms energy: -108.213606 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -20.553 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -24.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -231.003264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.003264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.003264 (E_RNA) where: Base-Base interactions energy: -146.491 where: short stacking energy: -58.055 Base-Backbone interact. energy: -0.802 local terms energy: -83.711071 where: bonds (distance) C4'-P energy: -14.303 bonds (distance) P-C4' energy: -24.221 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -10.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -134.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.140834 (E_RNA) where: Base-Base interactions energy: -60.682 where: short stacking energy: -46.803 Base-Backbone interact. energy: 0.177 local terms energy: -73.635956 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -17.211 flat angles P-C4'-P energy: -12.395 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: 9, replica: 8 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -107.484827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.484827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.484827 (E_RNA) where: Base-Base interactions energy: -31.882 where: short stacking energy: -31.882 Base-Backbone interact. energy: -0.175 local terms energy: -75.427664 where: bonds (distance) C4'-P energy: -15.416 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -17.578 flat angles P-C4'-P energy: -11.218 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: 10, replica: 6 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -110.264180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.264180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.264180 (E_RNA) where: Base-Base interactions energy: -44.980 where: short stacking energy: -25.630 Base-Backbone interact. energy: 1.043 local terms energy: -66.328034 where: bonds (distance) C4'-P energy: -20.806 bonds (distance) P-C4' energy: -18.490 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -9.029 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: 1, replica: 7 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -395.353823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.353823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.353823 (E_RNA) where: Base-Base interactions energy: -270.174 where: short stacking energy: -119.351 Base-Backbone interact. energy: -0.033 local terms energy: -125.147264 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -385.073352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.073352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.073352 (E_RNA) where: Base-Base interactions energy: -259.409 where: short stacking energy: -117.138 Base-Backbone interact. energy: -0.576 local terms energy: -125.088279 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -24.736 flat angles P-C4'-P energy: -18.648 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: 3, replica: 1 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -380.861015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.861015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.861015 (E_RNA) where: Base-Base interactions energy: -254.713 where: short stacking energy: -112.642 Base-Backbone interact. energy: -0.173 local terms energy: -125.975448 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -20.672 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -19.267 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: 4, replica: 4 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -365.057136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.057136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.057136 (E_RNA) where: Base-Base interactions energy: -255.056 where: short stacking energy: -114.441 Base-Backbone interact. energy: -0.017 local terms energy: -109.983416 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -18.846 flat angles C4'-P-C4' energy: -20.983 flat angles P-C4'-P energy: -16.200 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -371.273835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.273835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.273835 (E_RNA) where: Base-Base interactions energy: -258.755 where: short stacking energy: -115.338 Base-Backbone interact. energy: -1.079 local terms energy: -111.440382 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -32.067 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: 6, replica: 5 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -246.947781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.947781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.947781 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -57.427 Base-Backbone interact. energy: -0.620 local terms energy: -88.660658 where: bonds (distance) C4'-P energy: -16.733 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -10.197 tors. eta vs tors. theta energy: -13.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -287.637735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.637735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.637735 (E_RNA) where: Base-Base interactions energy: -181.767 where: short stacking energy: -74.481 Base-Backbone interact. energy: -0.224 local terms energy: -105.646849 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -23.130 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -21.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -121.436379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.436379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.436379 (E_RNA) where: Base-Base interactions energy: -43.092 where: short stacking energy: -39.518 Base-Backbone interact. energy: -0.576 local terms energy: -77.768635 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -2.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -120.962180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.962180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.962180 (E_RNA) where: Base-Base interactions energy: -59.621 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.207 local terms energy: -61.134216 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -9.968 flat angles P-C4'-P energy: -4.051 tors. eta vs tors. theta energy: -5.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -121.041412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.041412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.041412 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -39.021 Base-Backbone interact. energy: -0.600 local terms energy: -75.435776 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -16.817 tors. eta vs tors. theta energy: -0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -400.425373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.425373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.425373 (E_RNA) where: Base-Base interactions energy: -271.351 where: short stacking energy: -124.682 Base-Backbone interact. energy: -0.617 local terms energy: -128.457976 where: bonds (distance) C4'-P energy: -16.802 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -387.630571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.630571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.630571 (E_RNA) where: Base-Base interactions energy: -260.793 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.674 local terms energy: -126.163306 where: bonds (distance) C4'-P energy: -19.914 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -25.749 flat angles P-C4'-P energy: -19.028 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: 3, replica: 4 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -368.303613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.303613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.303613 (E_RNA) where: Base-Base interactions energy: -240.375 where: short stacking energy: -108.375 Base-Backbone interact. energy: -0.695 local terms energy: -127.233546 where: bonds (distance) C4'-P energy: -24.942 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -22.749 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -371.770270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.770270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.770270 (E_RNA) where: Base-Base interactions energy: -250.382 where: short stacking energy: -111.727 Base-Backbone interact. energy: -0.155 local terms energy: -121.233423 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -24.561 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -30.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -363.744296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.744296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.744296 (E_RNA) where: Base-Base interactions energy: -248.891 where: short stacking energy: -109.122 Base-Backbone interact. energy: -1.048 local terms energy: -113.804529 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -20.128 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.919 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -228.447572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.447572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447572 (E_RNA) where: Base-Base interactions energy: -148.601 where: short stacking energy: -70.651 Base-Backbone interact. energy: -0.169 local terms energy: -79.678268 where: bonds (distance) C4'-P energy: -14.785 bonds (distance) P-C4' energy: -21.468 flat angles C4'-P-C4' energy: -17.727 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -17.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -301.846110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.846110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.846110 (E_RNA) where: Base-Base interactions energy: -204.099 where: short stacking energy: -83.226 Base-Backbone interact. energy: -0.174 local terms energy: -97.573060 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -25.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -112.728357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.728357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.728357 (E_RNA) where: Base-Base interactions energy: -42.224 where: short stacking energy: -33.636 Base-Backbone interact. energy: -0.046 local terms energy: -70.457963 where: bonds (distance) C4'-P energy: -16.849 bonds (distance) P-C4' energy: -20.111 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -13.038 tors. eta vs tors. theta energy: -3.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -118.864060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.864060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.864060 (E_RNA) where: Base-Base interactions energy: -45.969 where: short stacking energy: -37.654 Base-Backbone interact. energy: -0.031 local terms energy: -72.863921 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -23.705 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -1.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -102.868570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.868570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.868570 (E_RNA) where: Base-Base interactions energy: -39.196 where: short stacking energy: -30.722 Base-Backbone interact. energy: -0.422 local terms energy: -63.250473 where: bonds (distance) C4'-P energy: -20.145 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -15.659 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: 2.113 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: 1, replica: 7 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -398.564008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.564008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.564008 (E_RNA) where: Base-Base interactions energy: -271.760 where: short stacking energy: -127.981 Base-Backbone interact. energy: -0.099 local terms energy: -126.705447 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -36.529 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: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -386.201706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.201706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.201706 (E_RNA) where: Base-Base interactions energy: -269.077 where: short stacking energy: -120.216 Base-Backbone interact. energy: -0.281 local terms energy: -116.843280 where: bonds (distance) C4'-P energy: -20.167 bonds (distance) P-C4' energy: -21.433 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -37.484 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: 457 Temperature: 1.000000 Total energy: -372.990737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.990737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.990737 (E_RNA) where: Base-Base interactions energy: -256.365 where: short stacking energy: -115.099 Base-Backbone interact. energy: 1.243 local terms energy: -117.868854 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -374.504471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.504471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.504471 (E_RNA) where: Base-Base interactions energy: -250.279 where: short stacking energy: -104.470 Base-Backbone interact. energy: -0.002 local terms energy: -124.223926 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -17.755 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: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -343.709599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.709599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.709599 (E_RNA) where: Base-Base interactions energy: -228.405 where: short stacking energy: -102.028 Base-Backbone interact. energy: -0.002 local terms energy: -115.302196 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -19.962 flat angles C4'-P-C4' energy: -21.874 flat angles P-C4'-P energy: -13.707 tors. eta vs tors. theta energy: -37.863 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: 457 Temperature: 1.150000 Total energy: -270.380917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.380917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.380917 (E_RNA) where: Base-Base interactions energy: -170.463 where: short stacking energy: -70.200 Base-Backbone interact. energy: -0.518 local terms energy: -99.399537 where: bonds (distance) C4'-P energy: -20.549 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -24.546 flat angles P-C4'-P energy: -15.078 tors. eta vs tors. theta energy: -15.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -247.451369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.451369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.451369 (E_RNA) where: Base-Base interactions energy: -154.926 where: short stacking energy: -79.577 Base-Backbone interact. energy: -1.070 local terms energy: -91.456012 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -22.230 flat angles C4'-P-C4' energy: -14.059 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -16.319 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: 6 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -154.364403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.364403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.364403 (E_RNA) where: Base-Base interactions energy: -78.883 where: short stacking energy: -45.855 Base-Backbone interact. energy: -0.192 local terms energy: -75.289410 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -15.713 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -11.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -118.402893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.402893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.402893 (E_RNA) where: Base-Base interactions energy: -49.961 where: short stacking energy: -38.110 Base-Backbone interact. energy: -0.134 local terms energy: -68.308267 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -12.017 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -2.283 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: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -107.240084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.240084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.240084 (E_RNA) where: Base-Base interactions energy: -36.594 where: short stacking energy: -36.172 Base-Backbone interact. energy: 0.999 local terms energy: -71.645271 where: bonds (distance) C4'-P energy: -16.829 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -23.274 flat angles P-C4'-P energy: -7.137 tors. eta vs tors. theta energy: -2.474 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: 7 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -398.835076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.835076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.835076 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -120.556 Base-Backbone interact. energy: -0.413 local terms energy: -127.493582 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -19.549 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: 4 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -392.346407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.346407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.346407 (E_RNA) where: Base-Base interactions energy: -272.571 where: short stacking energy: -123.589 Base-Backbone interact. energy: -0.352 local terms energy: -119.422800 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -11.517 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -378.391323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391323 (E_RNA) where: Base-Base interactions energy: -250.703 where: short stacking energy: -112.323 Base-Backbone interact. energy: -0.543 local terms energy: -127.144958 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.652 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -17.988 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: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -370.447777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.447777 (E_RNA) where: Base-Base interactions energy: -249.969 where: short stacking energy: -108.462 Base-Backbone interact. energy: -0.002 local terms energy: -120.477137 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -25.173 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -14.980 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -322.968729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.968729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.968729 (E_RNA) where: Base-Base interactions energy: -217.279 where: short stacking energy: -95.283 Base-Backbone interact. energy: -0.846 local terms energy: -104.843877 where: bonds (distance) C4'-P energy: -15.181 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -28.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -281.490794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.490794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.490794 (E_RNA) where: Base-Base interactions energy: -190.082 where: short stacking energy: -82.804 Base-Backbone interact. energy: -0.201 local terms energy: -91.207593 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -12.464 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -13.484 tors. eta vs tors. theta energy: -21.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -275.894395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.894395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.894395 (E_RNA) where: Base-Base interactions energy: -180.054 where: short stacking energy: -71.084 Base-Backbone interact. energy: -0.619 local terms energy: -95.221298 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -23.310 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -20.274 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: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -153.198140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.198140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.198140 (E_RNA) where: Base-Base interactions energy: -72.407 where: short stacking energy: -32.666 Base-Backbone interact. energy: 0.104 local terms energy: -80.894565 where: bonds (distance) C4'-P energy: -18.964 bonds (distance) P-C4' energy: -16.644 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -5.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -113.328822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.328822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.328822 (E_RNA) where: Base-Base interactions energy: -44.729 where: short stacking energy: -37.698 Base-Backbone interact. energy: -0.101 local terms energy: -68.498756 where: bonds (distance) C4'-P energy: -13.866 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -15.981 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -7.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -113.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644503 (E_RNA) where: Base-Base interactions energy: -36.615 where: short stacking energy: -34.663 Base-Backbone interact. energy: -0.483 local terms energy: -76.546042 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -10.953 tors. eta vs tors. theta energy: -4.345 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: 7 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -390.770356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.770356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.770356 (E_RNA) where: Base-Base interactions energy: -266.868 where: short stacking energy: -119.466 Base-Backbone interact. energy: -0.659 local terms energy: -123.243314 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -34.779 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: 2, replica: 10 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -382.057159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.057159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057159 (E_RNA) where: Base-Base interactions energy: -259.825 where: short stacking energy: -117.429 Base-Backbone interact. energy: -0.379 local terms energy: -121.853460 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -12.928 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: 3, replica: 4 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -370.581155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.581155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.581155 (E_RNA) where: Base-Base interactions energy: -244.308 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.424 local terms energy: -125.848973 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -18.679 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -376.862638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.862638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.862638 (E_RNA) where: Base-Base interactions energy: -257.907 where: short stacking energy: -121.352 Base-Backbone interact. energy: -0.018 local terms energy: -118.937294 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -20.134 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: 5, replica: 1 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -353.410661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.410661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.410661 (E_RNA) where: Base-Base interactions energy: -238.141 where: short stacking energy: -103.827 Base-Backbone interact. energy: -0.539 local terms energy: -114.730133 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -34.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -302.786417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.786417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.786417 (E_RNA) where: Base-Base interactions energy: -207.457 where: short stacking energy: -90.641 Base-Backbone interact. energy: -0.033 local terms energy: -95.296977 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -13.921 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -14.666 tors. eta vs tors. theta energy: -27.053 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: 459 Temperature: 1.200000 Total energy: -292.831015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.831015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.831015 (E_RNA) where: Base-Base interactions energy: -204.987 where: short stacking energy: -87.823 Base-Backbone interact. energy: 1.809 local terms energy: -89.652519 where: bonds (distance) C4'-P energy: -13.158 bonds (distance) P-C4' energy: -15.662 flat angles C4'-P-C4' energy: -20.222 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -28.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -134.921410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.921410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.921410 (E_RNA) where: Base-Base interactions energy: -58.288 where: short stacking energy: -56.970 Base-Backbone interact. energy: -0.365 local terms energy: -76.268602 where: bonds (distance) C4'-P energy: -18.378 bonds (distance) P-C4' energy: -18.134 flat angles C4'-P-C4' energy: -18.101 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -6.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -127.732192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.732192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.732192 (E_RNA) where: Base-Base interactions energy: -58.036 where: short stacking energy: -45.503 Base-Backbone interact. energy: 1.132 local terms energy: -70.828922 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -8.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -109.103142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.103142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.103142 (E_RNA) where: Base-Base interactions energy: -38.537 where: short stacking energy: -36.268 Base-Backbone interact. energy: -0.620 local terms energy: -69.946208 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -18.217 flat angles C4'-P-C4' energy: -15.946 flat angles P-C4'-P energy: -9.233 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: 7 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -386.186209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.186209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.186209 (E_RNA) where: Base-Base interactions energy: -259.001 where: short stacking energy: -114.723 Base-Backbone interact. energy: -0.883 local terms energy: -126.302340 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -23.363 flat angles P-C4'-P energy: -19.790 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -385.219006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.219006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.219006 (E_RNA) where: Base-Base interactions energy: -259.940 where: short stacking energy: -111.477 Base-Backbone interact. energy: -0.273 local terms energy: -125.005832 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -15.967 tors. eta vs tors. theta energy: -38.134 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: 9 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -385.673226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.673226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.673226 (E_RNA) where: Base-Base interactions energy: -257.912 where: short stacking energy: -119.131 Base-Backbone interact. energy: -0.175 local terms energy: -127.585975 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -16.410 tors. eta vs tors. theta energy: -36.692 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: 4 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -367.894001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894001 (E_RNA) where: Base-Base interactions energy: -252.603 where: short stacking energy: -109.609 Base-Backbone interact. energy: -1.061 local terms energy: -114.229787 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -24.101 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -31.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -308.496137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.496137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.496137 (E_RNA) where: Base-Base interactions energy: -211.499 where: short stacking energy: -93.228 Base-Backbone interact. energy: -0.161 local terms energy: -96.836150 where: bonds (distance) C4'-P energy: -13.562 bonds (distance) P-C4' energy: -23.496 flat angles C4'-P-C4' energy: -21.619 flat angles P-C4'-P energy: -15.466 tors. eta vs tors. theta energy: -22.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -342.720316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.720316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.720316 (E_RNA) where: Base-Base interactions energy: -237.203 where: short stacking energy: -98.968 Base-Backbone interact. energy: -0.314 local terms energy: -105.203954 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -31.415 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: 5 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -297.745317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.745317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.745317 (E_RNA) where: Base-Base interactions energy: -206.535 where: short stacking energy: -80.050 Base-Backbone interact. energy: -0.272 local terms energy: -90.938798 where: bonds (distance) C4'-P energy: -14.842 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -130.486035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.486035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.486035 (E_RNA) where: Base-Base interactions energy: -57.917 where: short stacking energy: -49.426 Base-Backbone interact. energy: -0.725 local terms energy: -71.844307 where: bonds (distance) C4'-P energy: -11.182 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -12.405 tors. eta vs tors. theta energy: -7.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -108.598099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.598099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.598099 (E_RNA) where: Base-Base interactions energy: -44.650 where: short stacking energy: -34.581 Base-Backbone interact. energy: 0.087 local terms energy: -64.036011 where: bonds (distance) C4'-P energy: -19.689 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -7.566 tors. eta vs tors. theta energy: 1.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -111.646892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.646892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.646892 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -32.739 Base-Backbone interact. energy: -0.104 local terms energy: -74.234712 where: bonds (distance) C4'-P energy: -18.605 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -24.808 flat angles P-C4'-P energy: -2.717 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -382.663346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.663346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.663346 (E_RNA) where: Base-Base interactions energy: -264.097 where: short stacking energy: -121.394 Base-Backbone interact. energy: -0.621 local terms energy: -117.945156 where: bonds (distance) C4'-P energy: -18.903 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -36.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -382.713039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.713039 (E_RNA) where: Base-Base interactions energy: -264.595 where: short stacking energy: -119.011 Base-Backbone interact. energy: -0.001 local terms energy: -118.116369 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -17.950 tors. eta vs tors. theta energy: -32.747 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: 10 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -375.703081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.703081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.703081 (E_RNA) where: Base-Base interactions energy: -259.233 where: short stacking energy: -115.201 Base-Backbone interact. energy: -1.129 local terms energy: -115.341459 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -23.686 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -31.067 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: 4 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -365.671082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.671082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.671082 (E_RNA) where: Base-Base interactions energy: -245.346 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.013 local terms energy: -120.311758 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: -31.387 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: 3 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -300.538558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.538558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.538558 (E_RNA) where: Base-Base interactions energy: -195.630 where: short stacking energy: -83.125 Base-Backbone interact. energy: -0.864 local terms energy: -104.044841 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.018 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: 1 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -360.303462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.303462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.303462 (E_RNA) where: Base-Base interactions energy: -253.449 where: short stacking energy: -103.407 Base-Backbone interact. energy: 0.406 local terms energy: -107.260597 where: bonds (distance) C4'-P energy: -15.670 bonds (distance) P-C4' energy: -15.829 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -28.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -291.881909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.881909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.881909 (E_RNA) where: Base-Base interactions energy: -189.159 where: short stacking energy: -92.431 Base-Backbone interact. energy: -0.005 local terms energy: -102.718512 where: bonds (distance) C4'-P energy: -15.715 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -15.627 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -124.308132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.308132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.308132 (E_RNA) where: Base-Base interactions energy: -50.414 where: short stacking energy: -41.732 Base-Backbone interact. energy: -0.285 local terms energy: -73.608513 where: bonds (distance) C4'-P energy: -18.815 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -10.989 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -108.150725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.150725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.150725 (E_RNA) where: Base-Base interactions energy: -31.127 where: short stacking energy: -26.210 Base-Backbone interact. energy: -2.207 local terms energy: -74.816809 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -16.440 flat angles P-C4'-P energy: -13.088 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: 10, replica: 6 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -105.998133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.998133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.998133 (E_RNA) where: Base-Base interactions energy: -42.560 where: short stacking energy: -28.990 Base-Backbone interact. energy: -0.310 local terms energy: -63.127842 where: bonds (distance) C4'-P energy: -22.035 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -12.954 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: 5.869 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: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -386.327787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.327787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.327787 (E_RNA) where: Base-Base interactions energy: -263.973 where: short stacking energy: -115.059 Base-Backbone interact. energy: -0.807 local terms energy: -121.547683 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -384.522099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.522099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.522099 (E_RNA) where: Base-Base interactions energy: -263.031 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.142 local terms energy: -121.348574 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -17.212 tors. eta vs tors. theta energy: -34.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -377.235690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.235690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.235690 (E_RNA) where: Base-Base interactions energy: -257.071 where: short stacking energy: -112.068 Base-Backbone interact. energy: -0.150 local terms energy: -120.015062 where: bonds (distance) C4'-P energy: -19.124 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -20.559 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -364.807085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.807085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.807085 (E_RNA) where: Base-Base interactions energy: -245.317 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.118 local terms energy: -119.372707 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -22.059 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -21.683 tors. eta vs tors. theta energy: -29.917 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: 1 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -361.496243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.496243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.496243 (E_RNA) where: Base-Base interactions energy: -242.274 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.586 local terms energy: -118.636551 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -20.026 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -14.149 tors. eta vs tors. theta energy: -37.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -302.578734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.578734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.578734 (E_RNA) where: Base-Base interactions energy: -210.026 where: short stacking energy: -94.036 Base-Backbone interact. energy: -1.127 local terms energy: -91.426100 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -17.856 flat angles C4'-P-C4' energy: -16.054 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -25.844 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: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -291.063145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.063145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.063145 (E_RNA) where: Base-Base interactions energy: -190.415 where: short stacking energy: -81.425 Base-Backbone interact. energy: -0.029 local terms energy: -100.618935 where: bonds (distance) C4'-P energy: -17.825 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -124.216435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.216435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.216435 (E_RNA) where: Base-Base interactions energy: -46.715 where: short stacking energy: -38.192 Base-Backbone interact. energy: 2.202 local terms energy: -79.702988 where: bonds (distance) C4'-P energy: -18.227 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -15.216 tors. eta vs tors. theta energy: 0.134 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: 462 Temperature: 1.300000 Total energy: -121.551050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.551050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.551050 (E_RNA) where: Base-Base interactions energy: -48.710 where: short stacking energy: -40.343 Base-Backbone interact. energy: -0.114 local terms energy: -72.727362 where: bonds (distance) C4'-P energy: -17.326 bonds (distance) P-C4' energy: -20.471 flat angles C4'-P-C4' energy: -16.680 flat angles P-C4'-P energy: -10.214 tors. eta vs tors. theta energy: -8.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -103.547458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.547458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.547458 (E_RNA) where: Base-Base interactions energy: -35.589 where: short stacking energy: -31.200 Base-Backbone interact. energy: -0.334 local terms energy: -67.624400 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -13.614 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -3.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -391.487960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.487960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.487960 (E_RNA) where: Base-Base interactions energy: -266.534 where: short stacking energy: -122.040 Base-Backbone interact. energy: -0.365 local terms energy: -124.589266 where: bonds (distance) C4'-P energy: -19.697 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -37.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -376.902889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.902889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.902889 (E_RNA) where: Base-Base interactions energy: -253.422 where: short stacking energy: -115.963 Base-Backbone interact. energy: -0.226 local terms energy: -123.254588 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -19.307 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -376.737296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.737296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.737296 (E_RNA) where: Base-Base interactions energy: -255.932 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.292 local terms energy: -120.512727 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -13.601 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -376.655877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.655877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.655877 (E_RNA) where: Base-Base interactions energy: -258.696 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.284 local terms energy: -117.675944 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -357.249750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.249750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.249750 (E_RNA) where: Base-Base interactions energy: -238.664 where: short stacking energy: -105.413 Base-Backbone interact. energy: -0.771 local terms energy: -117.814833 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -15.146 tors. eta vs tors. theta energy: -33.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -317.871539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.871539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.871539 (E_RNA) where: Base-Base interactions energy: -211.622 where: short stacking energy: -86.525 Base-Backbone interact. energy: -0.015 local terms energy: -106.234242 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -18.634 flat angles P-C4'-P energy: -14.819 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -285.552648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.552648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.552648 (E_RNA) where: Base-Base interactions energy: -194.602 where: short stacking energy: -79.619 Base-Backbone interact. energy: -0.702 local terms energy: -90.248463 where: bonds (distance) C4'-P energy: -12.896 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -23.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -130.440121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.440121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.440121 (E_RNA) where: Base-Base interactions energy: -55.131 where: short stacking energy: -36.708 Base-Backbone interact. energy: -0.391 local terms energy: -74.918785 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -22.561 flat angles C4'-P-C4' energy: -14.240 flat angles P-C4'-P energy: -12.171 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: 6 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -118.997945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.997945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.997945 (E_RNA) where: Base-Base interactions energy: -44.112 where: short stacking energy: -24.958 Base-Backbone interact. energy: -0.378 local terms energy: -74.508073 where: bonds (distance) C4'-P energy: -15.251 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -18.670 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -2.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -113.427105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.427105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.427105 (E_RNA) where: Base-Base interactions energy: -50.643 where: short stacking energy: -35.577 Base-Backbone interact. energy: -0.308 local terms energy: -62.475449 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -12.657 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: 2.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -389.943235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.943235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.943235 (E_RNA) where: Base-Base interactions energy: -264.142 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.082 local terms energy: -125.719547 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.108 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -35.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -367.533489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.533489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.533489 (E_RNA) where: Base-Base interactions energy: -240.172 where: short stacking energy: -112.846 Base-Backbone interact. energy: -0.592 local terms energy: -126.769740 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -33.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -372.686184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.686184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.686184 (E_RNA) where: Base-Base interactions energy: -254.317 where: short stacking energy: -104.481 Base-Backbone interact. energy: -0.003 local terms energy: -118.366304 where: bonds (distance) C4'-P energy: -18.351 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -22.028 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -33.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -360.835608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.835608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.835608 (E_RNA) where: Base-Base interactions energy: -241.643 where: short stacking energy: -107.667 Base-Backbone interact. energy: -0.718 local terms energy: -118.474352 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -37.394 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: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -358.290429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.290429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.290429 (E_RNA) where: Base-Base interactions energy: -243.138 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.012 local terms energy: -115.141199 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -30.110 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: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -316.625902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.625902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.625902 (E_RNA) where: Base-Base interactions energy: -208.377 where: short stacking energy: -84.023 Base-Backbone interact. energy: -0.184 local terms energy: -108.065651 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -23.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -269.599734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.599734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.599734 (E_RNA) where: Base-Base interactions energy: -180.338 where: short stacking energy: -73.618 Base-Backbone interact. energy: -1.135 local terms energy: -88.127027 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -16.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -116.947631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.947631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.947631 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.104 local terms energy: -71.954745 where: bonds (distance) C4'-P energy: -18.468 bonds (distance) P-C4' energy: -17.563 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -8.664 tors. eta vs tors. theta energy: -7.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -121.722741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.722741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.722741 (E_RNA) where: Base-Base interactions energy: -47.177 where: short stacking energy: -41.192 Base-Backbone interact. energy: -0.332 local terms energy: -74.213789 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -15.838 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -0.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -102.929271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.929271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.929271 (E_RNA) where: Base-Base interactions energy: -31.603 where: short stacking energy: -31.603 Base-Backbone interact. energy: -0.187 local terms energy: -71.139186 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -14.472 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -3.929 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: 9 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -394.648289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.648289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.648289 (E_RNA) where: Base-Base interactions energy: -283.789 where: short stacking energy: -127.464 Base-Backbone interact. energy: -0.073 local terms energy: -110.786761 where: bonds (distance) C4'-P energy: -15.185 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -33.340 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: 4 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -384.908201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.908201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.908201 (E_RNA) where: Base-Base interactions energy: -261.791 where: short stacking energy: -117.915 Base-Backbone interact. energy: -0.013 local terms energy: -123.103863 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -34.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -379.734563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.734563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.734563 (E_RNA) where: Base-Base interactions energy: -249.534 where: short stacking energy: -110.372 Base-Backbone interact. energy: -1.361 local terms energy: -128.840018 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -23.046 flat angles P-C4'-P energy: -19.053 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: 4, replica: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -375.313893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.313893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.313893 (E_RNA) where: Base-Base interactions energy: -256.646 where: short stacking energy: -114.227 Base-Backbone interact. energy: -0.011 local terms energy: -118.657510 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -359.908595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908595 (E_RNA) where: Base-Base interactions energy: -237.901 where: short stacking energy: -105.298 Base-Backbone interact. energy: -1.696 local terms energy: -120.311453 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -17.146 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: 6, replica: 3 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -307.683842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.683842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.683842 (E_RNA) where: Base-Base interactions energy: -212.243 where: short stacking energy: -78.797 Base-Backbone interact. energy: -0.336 local terms energy: -95.105694 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -19.471 flat angles C4'-P-C4' energy: -18.947 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -26.130 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: 7, replica: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -281.121538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.121538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.121538 (E_RNA) where: Base-Base interactions energy: -182.352 where: short stacking energy: -85.666 Base-Backbone interact. energy: -0.454 local terms energy: -98.315957 where: bonds (distance) C4'-P energy: -15.039 bonds (distance) P-C4' energy: -23.437 flat angles C4'-P-C4' energy: -21.657 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -21.415 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: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -130.791233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.791233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.791233 (E_RNA) where: Base-Base interactions energy: -51.558 where: short stacking energy: -39.937 Base-Backbone interact. energy: -0.098 local terms energy: -79.135411 where: bonds (distance) C4'-P energy: -16.762 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -20.326 flat angles P-C4'-P energy: -12.694 tors. eta vs tors. theta energy: -8.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -118.698966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.698966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.698966 (E_RNA) where: Base-Base interactions energy: -36.941 where: short stacking energy: -30.714 Base-Backbone interact. energy: -0.149 local terms energy: -81.608597 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -19.171 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -107.742173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.742173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.742173 (E_RNA) where: Base-Base interactions energy: -44.294 where: short stacking energy: -36.517 Base-Backbone interact. energy: -0.207 local terms energy: -63.240779 where: bonds (distance) C4'-P energy: -15.598 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -10.018 tors. eta vs tors. theta energy: 3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -393.626110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.626110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.626110 (E_RNA) where: Base-Base interactions energy: -265.474 where: short stacking energy: -121.561 Base-Backbone interact. energy: -0.575 local terms energy: -127.576938 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -385.913335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.913335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.913335 (E_RNA) where: Base-Base interactions energy: -264.086 where: short stacking energy: -121.078 Base-Backbone interact. energy: -0.005 local terms energy: -121.822261 where: bonds (distance) C4'-P energy: -17.459 bonds (distance) P-C4' energy: -18.582 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -373.249284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.249284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.249284 (E_RNA) where: Base-Base interactions energy: -252.184 where: short stacking energy: -114.863 Base-Backbone interact. energy: -0.251 local terms energy: -120.814481 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -18.699 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: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -376.818055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.818055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.818055 (E_RNA) where: Base-Base interactions energy: -252.546 where: short stacking energy: -118.404 Base-Backbone interact. energy: 0.920 local terms energy: -125.192350 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -16.692 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -37.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -343.283659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.283659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.283659 (E_RNA) where: Base-Base interactions energy: -234.611 where: short stacking energy: -98.878 Base-Backbone interact. energy: -0.071 local terms energy: -108.601457 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -29.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -355.925569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.925569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.925569 (E_RNA) where: Base-Base interactions energy: -235.360 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.243 local terms energy: -120.322675 where: bonds (distance) C4'-P energy: -23.364 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -32.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -259.562799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.562799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.562799 (E_RNA) where: Base-Base interactions energy: -165.154 where: short stacking energy: -68.635 Base-Backbone interact. energy: -0.048 local terms energy: -94.360755 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -15.920 flat angles C4'-P-C4' energy: -24.373 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -15.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -120.934300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.934300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.934300 (E_RNA) where: Base-Base interactions energy: -58.243 where: short stacking energy: -46.017 Base-Backbone interact. energy: 1.166 local terms energy: -63.857849 where: bonds (distance) C4'-P energy: -15.144 bonds (distance) P-C4' energy: -9.403 flat angles C4'-P-C4' energy: -14.529 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -11.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -115.499762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.499762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.499762 (E_RNA) where: Base-Base interactions energy: -38.135 where: short stacking energy: -35.405 Base-Backbone interact. energy: -0.795 local terms energy: -76.570182 where: bonds (distance) C4'-P energy: -17.469 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -21.466 flat angles P-C4'-P energy: -11.585 tors. eta vs tors. theta energy: -0.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -109.792823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.792823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.792823 (E_RNA) where: Base-Base interactions energy: -40.011 where: short stacking energy: -37.373 Base-Backbone interact. energy: -0.101 local terms energy: -69.680974 where: bonds (distance) C4'-P energy: -13.720 bonds (distance) P-C4' energy: -18.943 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -5.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -389.211484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.211484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.211484 (E_RNA) where: Base-Base interactions energy: -264.170 where: short stacking energy: -117.849 Base-Backbone interact. energy: -0.706 local terms energy: -124.335446 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.020 flat angles C4'-P-C4' energy: -23.977 flat angles P-C4'-P energy: -21.379 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: 2, replica: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -372.996318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.996318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.996318 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -112.048 Base-Backbone interact. energy: -1.000 local terms energy: -122.283248 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -32.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -377.342461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.342461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342461 (E_RNA) where: Base-Base interactions energy: -257.209 where: short stacking energy: -126.061 Base-Backbone interact. energy: -0.404 local terms energy: -119.729293 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -24.392 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -36.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -383.240296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.240296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.240296 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -114.997 Base-Backbone interact. energy: -0.020 local terms energy: -117.236281 where: bonds (distance) C4'-P energy: -23.477 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -15.543 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: 5, replica: 3 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -341.599945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.599945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.599945 (E_RNA) where: Base-Base interactions energy: -228.717 where: short stacking energy: -98.879 Base-Backbone interact. energy: -0.008 local terms energy: -112.875136 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -19.416 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -16.379 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: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -354.707208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.707208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.707208 (E_RNA) where: Base-Base interactions energy: -237.059 where: short stacking energy: -96.463 Base-Backbone interact. energy: -0.012 local terms energy: -117.636658 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -24.021 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -10.949 tors. eta vs tors. theta energy: -33.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -250.575945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.575945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.575945 (E_RNA) where: Base-Base interactions energy: -164.158 where: short stacking energy: -70.145 Base-Backbone interact. energy: -0.712 local terms energy: -85.705759 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -14.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -132.643770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.643770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.643770 (E_RNA) where: Base-Base interactions energy: -58.407 where: short stacking energy: -57.244 Base-Backbone interact. energy: -0.609 local terms energy: -73.627790 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -10.375 flat angles C4'-P-C4' energy: -19.567 flat angles P-C4'-P energy: -11.410 tors. eta vs tors. theta energy: -10.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -172.115143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.115143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.115143 (E_RNA) where: Base-Base interactions energy: -93.524 where: short stacking energy: -45.353 Base-Backbone interact. energy: 1.405 local terms energy: -79.996249 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -18.297 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -5.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -110.499541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.499541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.499541 (E_RNA) where: Base-Base interactions energy: -42.928 where: short stacking energy: -28.679 Base-Backbone interact. energy: 0.727 local terms energy: -68.298338 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -3.250 tors. eta vs tors. theta energy: -0.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -395.003748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.003748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.003748 (E_RNA) where: Base-Base interactions energy: -271.206 where: short stacking energy: -124.406 Base-Backbone interact. energy: -0.005 local terms energy: -123.792714 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -366.229193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.229193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.229193 (E_RNA) where: Base-Base interactions energy: -254.748 where: short stacking energy: -104.552 Base-Backbone interact. energy: -0.341 local terms energy: -111.139989 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -16.489 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -27.974 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: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -375.147833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.147833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.147833 (E_RNA) where: Base-Base interactions energy: -253.916 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.155 local terms energy: -121.076399 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -21.507 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -34.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -362.243270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.243270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.243270 (E_RNA) where: Base-Base interactions energy: -245.571 where: short stacking energy: -106.212 Base-Backbone interact. energy: -0.459 local terms energy: -116.213128 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -32.772 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: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -350.440649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440649 (E_RNA) where: Base-Base interactions energy: -233.033 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.031 local terms energy: -117.377105 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -323.360121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.360121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.360121 (E_RNA) where: Base-Base interactions energy: -222.362 where: short stacking energy: -94.791 Base-Backbone interact. energy: -1.072 local terms energy: -99.926398 where: bonds (distance) C4'-P energy: -15.846 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -23.072 flat angles P-C4'-P energy: -10.398 tors. eta vs tors. theta energy: -28.665 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: 7, replica: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -225.575112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.575112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.575112 (E_RNA) where: Base-Base interactions energy: -135.636 where: short stacking energy: -60.341 Base-Backbone interact. energy: -0.665 local terms energy: -89.274315 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -14.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -145.166145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.166145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.166145 (E_RNA) where: Base-Base interactions energy: -67.710 where: short stacking energy: -41.825 Base-Backbone interact. energy: -0.669 local terms energy: -76.787113 where: bonds (distance) C4'-P energy: -14.153 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -18.644 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -119.411845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.411845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.411845 (E_RNA) where: Base-Base interactions energy: -36.793 where: short stacking energy: -30.247 Base-Backbone interact. energy: -0.188 local terms energy: -82.430768 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -17.419 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -9.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -110.970879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.970879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.970879 (E_RNA) where: Base-Base interactions energy: -56.943 where: short stacking energy: -30.174 Base-Backbone interact. energy: -0.803 local terms energy: -53.224611 where: bonds (distance) C4'-P energy: -14.974 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -7.695 tors. eta vs tors. theta energy: 5.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -395.599859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.599859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.599859 (E_RNA) where: Base-Base interactions energy: -269.641 where: short stacking energy: -119.893 Base-Backbone interact. energy: -1.411 local terms energy: -124.547855 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -19.460 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: 2, replica: 7 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -379.057097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.057097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.057097 (E_RNA) where: Base-Base interactions energy: -264.256 where: short stacking energy: -117.440 Base-Backbone interact. energy: -0.581 local terms energy: -114.219572 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -17.257 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -384.899323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.899323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.899323 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.164 local terms energy: -129.965280 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -38.464 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: 10 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -363.103711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.103711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.103711 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -105.651 Base-Backbone interact. energy: 1.045 local terms energy: -121.693371 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -19.950 flat angles P-C4'-P energy: -17.829 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: 9 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -341.211679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.211679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.211679 (E_RNA) where: Base-Base interactions energy: -227.935 where: short stacking energy: -101.932 Base-Backbone interact. energy: -0.747 local terms energy: -112.529963 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -23.691 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -31.199 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -321.782855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.782855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.782855 (E_RNA) where: Base-Base interactions energy: -219.153 where: short stacking energy: -84.718 Base-Backbone interact. energy: -0.924 local terms energy: -101.706147 where: bonds (distance) C4'-P energy: -19.299 bonds (distance) P-C4' energy: -23.078 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -13.365 tors. eta vs tors. theta energy: -25.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -238.732124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.732124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.732124 (E_RNA) where: Base-Base interactions energy: -147.994 where: short stacking energy: -58.858 Base-Backbone interact. energy: 0.946 local terms energy: -91.683970 where: bonds (distance) C4'-P energy: -14.237 bonds (distance) P-C4' energy: -21.097 flat angles C4'-P-C4' energy: -23.699 flat angles P-C4'-P energy: -16.205 tors. eta vs tors. theta energy: -16.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -117.219573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.219573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.219573 (E_RNA) where: Base-Base interactions energy: -47.654 where: short stacking energy: -47.158 Base-Backbone interact. energy: 1.794 local terms energy: -71.359439 where: bonds (distance) C4'-P energy: -17.197 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -7.781 tors. eta vs tors. theta energy: -7.916 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: 9, replica: 2 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -140.206166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.206166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.206166 (E_RNA) where: Base-Base interactions energy: -66.732 where: short stacking energy: -55.484 Base-Backbone interact. energy: -0.872 local terms energy: -72.602313 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -12.546 flat angles C4'-P-C4' energy: -13.838 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -10.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -107.163492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.163492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.163492 (E_RNA) where: Base-Base interactions energy: -30.350 where: short stacking energy: -26.290 Base-Backbone interact. energy: -0.266 local terms energy: -76.547484 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -20.642 flat angles C4'-P-C4' energy: -21.274 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -2.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -378.255840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.255840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.255840 (E_RNA) where: Base-Base interactions energy: -265.194 where: short stacking energy: -102.636 Base-Backbone interact. energy: -0.026 local terms energy: -113.035003 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -17.999 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.095 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: 2, replica: 4 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -381.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.309550 (E_RNA) where: Base-Base interactions energy: -252.398 where: short stacking energy: -107.683 Base-Backbone interact. energy: -0.554 local terms energy: -128.358140 where: bonds (distance) C4'-P energy: -22.662 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -37.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -373.661643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.661643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.661643 (E_RNA) where: Base-Base interactions energy: -250.680 where: short stacking energy: -114.131 Base-Backbone interact. energy: -0.003 local terms energy: -122.979243 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -378.935573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.935573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.935573 (E_RNA) where: Base-Base interactions energy: -259.914 where: short stacking energy: -111.041 Base-Backbone interact. energy: -0.294 local terms energy: -118.728331 where: bonds (distance) C4'-P energy: -19.429 bonds (distance) P-C4' energy: -23.279 flat angles C4'-P-C4' energy: -25.710 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -345.019320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.019320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.019320 (E_RNA) where: Base-Base interactions energy: -227.122 where: short stacking energy: -95.995 Base-Backbone interact. energy: -0.447 local terms energy: -117.450593 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -303.294289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.294289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.294289 (E_RNA) where: Base-Base interactions energy: -203.241 where: short stacking energy: -96.299 Base-Backbone interact. energy: -0.010 local terms energy: -100.043563 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -13.695 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -28.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -244.760943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.760943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.760943 (E_RNA) where: Base-Base interactions energy: -157.325 where: short stacking energy: -65.150 Base-Backbone interact. energy: -0.023 local terms energy: -87.412897 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -11.858 flat angles C4'-P-C4' energy: -21.035 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -16.628 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: 8 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -123.764602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.764602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.764602 (E_RNA) where: Base-Base interactions energy: -51.994 where: short stacking energy: -40.670 Base-Backbone interact. energy: 0.159 local terms energy: -71.929665 where: bonds (distance) C4'-P energy: -21.545 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -17.688 flat angles P-C4'-P energy: -11.825 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: 9, replica: 6 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -111.860135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.860135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.860135 (E_RNA) where: Base-Base interactions energy: -47.989 where: short stacking energy: -36.619 Base-Backbone interact. energy: 0.144 local terms energy: -64.015653 where: bonds (distance) C4'-P energy: -14.608 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -16.675 flat angles P-C4'-P energy: -11.770 tors. eta vs tors. theta energy: -2.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -120.193924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.193924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.193924 (E_RNA) where: Base-Base interactions energy: -52.531 where: short stacking energy: -38.548 Base-Backbone interact. energy: -0.234 local terms energy: -67.429036 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -16.669 flat angles C4'-P-C4' energy: -17.964 flat angles P-C4'-P energy: -12.068 tors. eta vs tors. theta energy: -1.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -387.184661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.184661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.184661 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -114.880 Base-Backbone interact. energy: -0.339 local terms energy: -127.700946 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -21.938 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -32.501 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: 2, replica: 10 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -388.790918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.790918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.790918 (E_RNA) where: Base-Base interactions energy: -261.077 where: short stacking energy: -110.866 Base-Backbone interact. energy: -1.047 local terms energy: -126.667386 where: bonds (distance) C4'-P energy: -19.772 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -374.046081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.046081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046081 (E_RNA) where: Base-Base interactions energy: -249.886 where: short stacking energy: -109.451 Base-Backbone interact. energy: -0.007 local terms energy: -124.152820 where: bonds (distance) C4'-P energy: -21.946 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -19.045 tors. eta vs tors. theta energy: -34.339 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: 1 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -359.749305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.749305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.749305 (E_RNA) where: Base-Base interactions energy: -255.303 where: short stacking energy: -111.329 Base-Backbone interact. energy: 0.444 local terms energy: -104.890635 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -366.683638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.683638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.683638 (E_RNA) where: Base-Base interactions energy: -259.176 where: short stacking energy: -110.009 Base-Backbone interact. energy: -0.811 local terms energy: -106.696573 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -14.104 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.545 tors. eta vs tors. theta energy: -32.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -309.812347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.812347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.812347 (E_RNA) where: Base-Base interactions energy: -206.161 where: short stacking energy: -85.353 Base-Backbone interact. energy: -0.460 local terms energy: -103.190950 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -24.149 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -24.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -253.923822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.923822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.923822 (E_RNA) where: Base-Base interactions energy: -165.796 where: short stacking energy: -65.974 Base-Backbone interact. energy: -0.254 local terms energy: -87.873810 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -20.234 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -13.180 tors. eta vs tors. theta energy: -14.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -125.830445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.830445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.830445 (E_RNA) where: Base-Base interactions energy: -49.231 where: short stacking energy: -39.769 Base-Backbone interact. energy: -0.019 local terms energy: -76.579906 where: bonds (distance) C4'-P energy: -20.098 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -21.684 flat angles P-C4'-P energy: -7.156 tors. eta vs tors. theta energy: -5.492 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: 8 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -119.596105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.596105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.596105 (E_RNA) where: Base-Base interactions energy: -47.841 where: short stacking energy: -37.534 Base-Backbone interact. energy: -0.250 local terms energy: -71.504993 where: bonds (distance) C4'-P energy: -14.482 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -18.917 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -106.127801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.127801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.127801 (E_RNA) where: Base-Base interactions energy: -36.919 where: short stacking energy: -36.919 Base-Backbone interact. energy: -0.207 local terms energy: -69.001946 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -13.876 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: -4.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -394.528156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.528156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.528156 (E_RNA) where: Base-Base interactions energy: -269.552 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.001 local terms energy: -124.975387 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.505 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: 10 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -383.776859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776859 (E_RNA) where: Base-Base interactions energy: -263.515 where: short stacking energy: -119.946 Base-Backbone interact. energy: 0.391 local terms energy: -120.652721 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -23.456 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -32.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -378.922865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.922865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.922865 (E_RNA) where: Base-Base interactions energy: -255.185 where: short stacking energy: -112.998 Base-Backbone interact. energy: -0.017 local terms energy: -123.720895 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -368.717346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.717346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.717346 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -109.154 Base-Backbone interact. energy: -0.740 local terms energy: -114.598956 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -30.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -355.789863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.789863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.789863 (E_RNA) where: Base-Base interactions energy: -240.795 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.140 local terms energy: -114.854168 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -22.713 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -30.182 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -318.473593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.473593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.473593 (E_RNA) where: Base-Base interactions energy: -221.525 where: short stacking energy: -85.610 Base-Backbone interact. energy: -0.127 local terms energy: -96.821945 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -20.200 flat angles C4'-P-C4' energy: -19.056 flat angles P-C4'-P energy: -11.280 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -223.937387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.937387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.937387 (E_RNA) where: Base-Base interactions energy: -134.182 where: short stacking energy: -67.727 Base-Backbone interact. energy: -0.676 local terms energy: -89.079555 where: bonds (distance) C4'-P energy: -18.764 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -9.382 tors. eta vs tors. theta energy: -17.479 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: 6 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -126.906291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.906291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.906291 (E_RNA) where: Base-Base interactions energy: -54.503 where: short stacking energy: -42.920 Base-Backbone interact. energy: -0.055 local terms energy: -72.348256 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -18.131 flat angles C4'-P-C4' energy: -17.155 flat angles P-C4'-P energy: -7.743 tors. eta vs tors. theta energy: -5.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -120.651914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.651914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.651914 (E_RNA) where: Base-Base interactions energy: -46.467 where: short stacking energy: -39.792 Base-Backbone interact. energy: 0.586 local terms energy: -74.770467 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -23.275 flat angles C4'-P-C4' energy: -22.494 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: 3.009 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: 8 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -107.198915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.198915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.198915 (E_RNA) where: Base-Base interactions energy: -37.548 where: short stacking energy: -26.827 Base-Backbone interact. energy: -0.426 local terms energy: -69.224867 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -17.632 flat angles P-C4'-P energy: -12.467 tors. eta vs tors. theta energy: 2.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -391.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.439084 (E_RNA) where: Base-Base interactions energy: -275.332 where: short stacking energy: -121.065 Base-Backbone interact. energy: -0.634 local terms energy: -115.472793 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -18.939 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -35.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -377.079174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.079174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.079174 (E_RNA) where: Base-Base interactions energy: -252.990 where: short stacking energy: -110.900 Base-Backbone interact. energy: -0.056 local terms energy: -124.032389 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -23.244 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -18.029 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -371.081731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.081731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.081731 (E_RNA) where: Base-Base interactions energy: -250.315 where: short stacking energy: -116.608 Base-Backbone interact. energy: -0.001 local terms energy: -120.765238 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -23.624 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -374.780037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.780037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.780037 (E_RNA) where: Base-Base interactions energy: -257.003 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.038 local terms energy: -117.739453 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -26.444 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -35.375 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: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -334.836422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.836422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.836422 (E_RNA) where: Base-Base interactions energy: -226.129 where: short stacking energy: -99.810 Base-Backbone interact. energy: -0.014 local terms energy: -108.693907 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -27.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -300.417085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.417085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.417085 (E_RNA) where: Base-Base interactions energy: -204.307 where: short stacking energy: -83.208 Base-Backbone interact. energy: -1.213 local terms energy: -94.896637 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -16.332 flat angles C4'-P-C4' energy: -19.167 flat angles P-C4'-P energy: -15.114 tors. eta vs tors. theta energy: -22.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -214.949133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.949133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.949133 (E_RNA) where: Base-Base interactions energy: -131.093 where: short stacking energy: -58.699 Base-Backbone interact. energy: -0.322 local terms energy: -83.533598 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -8.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -125.635113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.635113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.635113 (E_RNA) where: Base-Base interactions energy: -53.706 where: short stacking energy: -41.536 Base-Backbone interact. energy: -0.257 local terms energy: -71.671991 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -6.840 tors. eta vs tors. theta energy: -3.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -116.213376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.213376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.213376 (E_RNA) where: Base-Base interactions energy: -34.527 where: short stacking energy: -34.527 Base-Backbone interact. energy: -0.120 local terms energy: -81.566773 where: bonds (distance) C4'-P energy: -17.044 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -17.368 flat angles P-C4'-P energy: -16.601 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: 8 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -142.828175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.828175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.828175 (E_RNA) where: Base-Base interactions energy: -64.725 where: short stacking energy: -50.450 Base-Backbone interact. energy: 0.177 local terms energy: -78.280956 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -11.707 flat angles P-C4'-P energy: -10.135 tors. eta vs tors. theta energy: -8.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -396.153186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.153186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.153186 (E_RNA) where: Base-Base interactions energy: -271.049 where: short stacking energy: -122.701 Base-Backbone interact. energy: -1.176 local terms energy: -123.928491 where: bonds (distance) C4'-P energy: -20.391 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -19.244 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: 2, replica: 4 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -389.420933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.420933 (E_RNA) where: Base-Base interactions energy: -265.650 where: short stacking energy: -114.901 Base-Backbone interact. energy: -0.160 local terms energy: -123.610557 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -38.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -379.378581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.378581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.378581 (E_RNA) where: Base-Base interactions energy: -257.346 where: short stacking energy: -116.082 Base-Backbone interact. energy: -0.220 local terms energy: -121.812648 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.456 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -33.965 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: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -376.178595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.178595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.178595 (E_RNA) where: Base-Base interactions energy: -252.377 where: short stacking energy: -113.209 Base-Backbone interact. energy: -0.001 local terms energy: -123.799983 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -36.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -350.488036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.488036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.488036 (E_RNA) where: Base-Base interactions energy: -237.991 where: short stacking energy: -102.432 Base-Backbone interact. energy: -0.885 local terms energy: -111.612725 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -20.027 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -294.244405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.244405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.244405 (E_RNA) where: Base-Base interactions energy: -199.629 where: short stacking energy: -82.859 Base-Backbone interact. energy: -0.702 local terms energy: -93.913398 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -18.636 flat angles C4'-P-C4' energy: -17.197 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -24.065 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: 2 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -134.293117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.293117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.293117 (E_RNA) where: Base-Base interactions energy: -50.530 where: short stacking energy: -50.530 Base-Backbone interact. energy: -0.471 local terms energy: -83.291578 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -20.618 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -6.510 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -216.442414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.442414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.442414 (E_RNA) where: Base-Base interactions energy: -128.289 where: short stacking energy: -62.295 Base-Backbone interact. energy: -0.215 local terms energy: -87.938383 where: bonds (distance) C4'-P energy: -13.602 bonds (distance) P-C4' energy: -23.988 flat angles C4'-P-C4' energy: -20.929 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -11.993 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: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -138.163038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.163038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.163038 (E_RNA) where: Base-Base interactions energy: -57.248 where: short stacking energy: -48.363 Base-Backbone interact. energy: -0.511 local terms energy: -80.403422 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -16.293 flat angles C4'-P-C4' energy: -20.804 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -9.614 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: 6 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -104.693679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.693679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.693679 (E_RNA) where: Base-Base interactions energy: -36.724 where: short stacking energy: -35.590 Base-Backbone interact. energy: -0.714 local terms energy: -67.255324 where: bonds (distance) C4'-P energy: -15.705 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -15.923 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -2.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -375.222197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.222197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.222197 (E_RNA) where: Base-Base interactions energy: -255.929 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.075 local terms energy: -119.217817 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -22.881 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -32.565 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: 10 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -381.345481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.345481 (E_RNA) where: Base-Base interactions energy: -262.910 where: short stacking energy: -114.640 Base-Backbone interact. energy: -0.787 local terms energy: -117.647614 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -22.611 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -33.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -378.921512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.921512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.921512 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -114.895 Base-Backbone interact. energy: -0.303 local terms energy: -127.247067 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -24.457 flat angles C4'-P-C4' energy: -25.964 flat angles P-C4'-P energy: -18.355 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: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -377.278643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.278643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.278643 (E_RNA) where: Base-Base interactions energy: -254.784 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.041 local terms energy: -122.453284 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -21.042 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -364.302833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.302833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302833 (E_RNA) where: Base-Base interactions energy: -249.264 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.092 local terms energy: -114.946302 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -311.060712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.060712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.060712 (E_RNA) where: Base-Base interactions energy: -216.074 where: short stacking energy: -90.307 Base-Backbone interact. energy: -0.147 local terms energy: -94.839134 where: bonds (distance) C4'-P energy: -15.777 bonds (distance) P-C4' energy: -14.839 flat angles C4'-P-C4' energy: -19.312 flat angles P-C4'-P energy: -10.852 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: 7, replica: 2 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -136.432601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.432601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.432601 (E_RNA) where: Base-Base interactions energy: -63.327 where: short stacking energy: -45.524 Base-Backbone interact. energy: -0.468 local terms energy: -72.637913 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -15.950 flat angles P-C4'-P energy: -8.977 tors. eta vs tors. theta energy: -5.093 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: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -254.956126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.956126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.956126 (E_RNA) where: Base-Base interactions energy: -161.970 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.376 local terms energy: -92.610131 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -21.056 flat angles P-C4'-P energy: -13.221 tors. eta vs tors. theta energy: -16.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -116.686398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.686398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.686398 (E_RNA) where: Base-Base interactions energy: -51.664 where: short stacking energy: -36.337 Base-Backbone interact. energy: -0.325 local terms energy: -64.697153 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.625 flat angles C4'-P-C4' energy: -10.740 flat angles P-C4'-P energy: -10.471 tors. eta vs tors. theta energy: 1.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -114.727607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.727607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.727607 (E_RNA) where: Base-Base interactions energy: -43.429 where: short stacking energy: -23.833 Base-Backbone interact. energy: -1.004 local terms energy: -70.294057 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -14.670 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: 2.249 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) out arg RESULTS//1/deliaaaa-b0b768cd_01 DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -382.456161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.456161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.456161 (E_RNA) where: Base-Base interactions energy: -260.541 where: short stacking energy: -111.939 Base-Backbone interact. energy: 0.332 local terms energy: -122.247186 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -32.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -382.641700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.641700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.641700 (E_RNA) where: Base-Base interactions energy: -260.455 where: short stacking energy: -117.479 Base-Backbone interact. energy: -0.001 local terms energy: -122.185727 where: bonds (distance) C4'-P energy: -17.176 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -27.308 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -391.874437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.874437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.874437 (E_RNA) where: Base-Base interactions energy: -269.677 where: short stacking energy: -121.638 Base-Backbone interact. energy: -0.942 local terms energy: -121.255501 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -21.299 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -35.682 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: 4 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -367.915266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.915266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.915266 (E_RNA) where: Base-Base interactions energy: -253.073 where: short stacking energy: -107.856 Base-Backbone interact. energy: -0.053 local terms energy: -114.789936 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -19.561 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -367.616045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.616045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616045 (E_RNA) where: Base-Base interactions energy: -243.202 where: short stacking energy: -102.262 Base-Backbone interact. energy: -0.091 local terms energy: -124.323567 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -32.943 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: 6, replica: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -315.789385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.789385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.789385 (E_RNA) where: Base-Base interactions energy: -217.082 where: short stacking energy: -98.960 Base-Backbone interact. energy: -0.367 local terms energy: -98.340647 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -7.648 tors. eta vs tors. theta energy: -29.788 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: 7, replica: 5 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -290.340610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340610 (E_RNA) where: Base-Base interactions energy: -187.757 where: short stacking energy: -85.138 Base-Backbone interact. energy: -1.370 local terms energy: -101.213702 where: bonds (distance) C4'-P energy: -17.343 bonds (distance) P-C4' energy: -20.560 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -15.829 tors. eta vs tors. theta energy: -23.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -129.711556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.711556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.711556 (E_RNA) where: Base-Base interactions energy: -50.354 where: short stacking energy: -50.454 Base-Backbone interact. energy: -0.603 local terms energy: -78.753745 where: bonds (distance) C4'-P energy: -19.464 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -11.653 tors. eta vs tors. theta energy: -5.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -115.081375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.081375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.081375 (E_RNA) where: Base-Base interactions energy: -41.639 where: short stacking energy: -25.278 Base-Backbone interact. energy: -0.311 local terms energy: -73.130871 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -14.447 flat angles P-C4'-P energy: -12.006 tors. eta vs tors. theta energy: 1.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -114.345991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.345991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.345991 (E_RNA) where: Base-Base interactions energy: -55.254 where: short stacking energy: -43.775 Base-Backbone interact. energy: -0.460 local terms energy: -58.631949 where: bonds (distance) C4'-P energy: -12.502 bonds (distance) P-C4' energy: -12.449 flat angles C4'-P-C4' energy: -18.723 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -1.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 10 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -383.056573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.056573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.056573 (E_RNA) where: Base-Base interactions energy: -266.072 where: short stacking energy: -114.699 Base-Backbone interact. energy: -0.041 local terms energy: -116.943560 where: bonds (distance) C4'-P energy: -21.695 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -33.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -383.232645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.232645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.232645 (E_RNA) where: Base-Base interactions energy: -254.032 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.709 local terms energy: -128.492287 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -24.536 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -388.624131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.624131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.624131 (E_RNA) where: Base-Base interactions energy: -261.012 where: short stacking energy: -121.223 Base-Backbone interact. energy: -0.029 local terms energy: -127.583146 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -23.133 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -39.087 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: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -371.444114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.444114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.444114 (E_RNA) where: Base-Base interactions energy: -251.650 where: short stacking energy: -110.713 Base-Backbone interact. energy: -0.010 local terms energy: -119.784380 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.511 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -17.237 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -359.597894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.597894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.597894 (E_RNA) where: Base-Base interactions energy: -247.069 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.125 local terms energy: -112.404164 where: bonds (distance) C4'-P energy: -13.832 bonds (distance) P-C4' energy: -20.290 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -17.564 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: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -305.945261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.945261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.945261 (E_RNA) where: Base-Base interactions energy: -216.303 where: short stacking energy: -80.498 Base-Backbone interact. energy: -0.368 local terms energy: -89.274820 where: bonds (distance) C4'-P energy: -12.928 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -19.755 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -23.169 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: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -290.027082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.027082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.027082 (E_RNA) where: Base-Base interactions energy: -186.111 where: short stacking energy: -90.754 Base-Backbone interact. energy: -0.153 local terms energy: -103.763784 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -21.475 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: -27.484 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: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -117.690534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.690534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.690534 (E_RNA) where: Base-Base interactions energy: -43.095 where: short stacking energy: -35.643 Base-Backbone interact. energy: -1.140 local terms energy: -73.455820 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -2.460 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: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -124.374641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.374641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.374641 (E_RNA) where: Base-Base interactions energy: -56.460 where: short stacking energy: -51.585 Base-Backbone interact. energy: -0.132 local terms energy: -67.783230 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -17.841 flat angles C4'-P-C4' energy: -9.724 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -1.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -119.142837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.142837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.142837 (E_RNA) where: Base-Base interactions energy: -51.656 where: short stacking energy: -51.656 Base-Backbone interact. energy: -0.170 local terms energy: -67.316861 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -9.437 flat angles P-C4'-P energy: -12.686 tors. eta vs tors. theta energy: -6.586 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)